diff --git a/.astyle.options b/.astyle.options new file mode 100644 index 0000000000000000000000000000000000000000..0a17526e3b244fb1a78380cd1479dc95b40fad54 --- /dev/null +++ b/.astyle.options @@ -0,0 +1 @@ +-n --indent=spaces=2 --keep-one-line-statements --keep-one-line-blocks diff --git a/.travis.yml b/.travis.yml index 84a52c48d3216b36272b3f5280147892406197a1..9f6fc47e26cd1c98f3617849e0028df9f109d50c 100644 --- a/.travis.yml +++ b/.travis.yml @@ -24,7 +24,7 @@ matrix: - os: linux dist: trusty sudo: required - env: CPPCHECK=yes CPPCHECK_VERSION=1.75 + env: CPPCHECK=yes CPPCHECK_VERSION=1.78 # then check with different optimization flags - os: linux dist: trusty @@ -55,7 +55,11 @@ matrix: # osx serial macports debug variant - os: osx osx_image: xcode7.3 - env: PLUMED_MACPORTS="plumed +crystallization +manyrestraints +adjmat" + env: PLUMED_MACPORTS="plumed +allmodules" +# osx serial macports debug variant + - os: osx + osx_image: xcode8.2 + env: PLUMED_MACPORTS="plumed +allmodules" # I don't put any mpi variant with macports since it takes too long to compile ## This command can be used to allow failures: ## allow_failures: @@ -85,7 +89,7 @@ install: # I use 1.71 since 1.72 seems to report a lot of false positive - if test "$CPPCHECK" == yes ; then ./.travis/install.cppcheck $CPPCHECK_VERSION ; fi # for plumedcheck I need latest gawk - - if test "$CPPCHECK" == yes ; then ./.travis/install.gawk ; fi + - if test "$CPPCHECK" == yes ; then ./.travis/install.gawk 4.1.4 ; fi # installation of these packages takes a lot of time # we do it only when needed - if test "$PLUMED_CXX" == "mpic++" -a "$TRAVIS_OS_NAME" == "linux" ; then sudo apt-get install -y libopenmpi-dev openmpi-bin ; fi @@ -98,32 +102,32 @@ install: # then replace doxygen with the desided version # I use 1.8.10 instead of 1.8.11 since it looks like 1.8.11 have troubles with # non case sensitive files (it writes capitalized filenames) - - if test "$MAKEDOC" == yes ; then ./.travis/install.doxygen Release_1_8_12 ; fi + - if test "$MAKEDOC" == yes ; then ./.travis/install.doxygen Release_1_8_13 ; fi - if test "$VALGRIND" == yes ; then sudo apt-get install -y valgrind ; fi - if test "$LAPACK" == yes ; then sudo apt-get -y install libatlas-base-dev ; fi # moreover, we hardcode path to dynamic library, required for xdrfile to link properly # I do it only when LD_LIBRARY_PATH is non blank, since otherwise clang gives problems - if test -n "$LD_LIBRARY_PATH" ; then PLUMED_LDFLAGS="-Wl,-rpath,$LD_LIBRARY_PATH" ; fi # macports related stuff - - if test -n "$PLUMED_MACPORTS" ; then export COLUMNS=80 ; fi -# install macports from source: -# - if test -n "$PLUMED_MACPORTS" ; then wget https://distfiles.macports.org/MacPorts/MacPorts-2.3.4.tar.bz2 && tar xvfj MacPorts-2.3.4.tar.bz2 ; fi -# - if test -n "$PLUMED_MACPORTS" ; then cd MacPorts-2.3.4 && ./configure && sudo make install && cd - && sudo rm -fr MacPorts-2.3.4 ; fi -# install macports from binary (faster): - - if test -n "$PLUMED_MACPORTS" ; then wget https://distfiles.macports.org/MacPorts/MacPorts-2.3.4-10.11-ElCapitan.pkg ; fi - - if test -n "$PLUMED_MACPORTS" ; then sudo installer -pkg MacPorts-2.3.4-10.11-ElCapitan.pkg -target / ; fi - - if test -n "$PLUMED_MACPORTS" ; then export PATH=/opt/local/bin:$PATH ; fi - - if test -n "$PLUMED_MACPORTS" ; then sudo port -v selfupdate ; fi - - if test -n "$PLUMED_MACPORTS" ; then make macports ; fi - - if test -n "$PLUMED_MACPORTS" ; then ./.travis/config.macports.sh ; fi - +# configure macports + - if test -n "$PLUMED_MACPORTS" ; then + export COLUMNS=80 ; + wget https://raw.githubusercontent.com/GiovanniBussi/macports-ci/master/macports-ci ; + chmod +x ./macports-ci ; + ./macports-ci install ; + PATH="/opt/local/bin:$PATH" ; + make macports ; + ./macports-ci localports macports ; + fi script: -# we enable crystallization and manyrestraints modules - - CONFIG_FLAGS="$CONFIG_FLAGS --enable-modules=crystallization:manyrestraints:adjmat" +# make sure all modules are enabled + - CONFIG_FLAGS="$CONFIG_FLAGS --enable-modules=all" # we enable fftw, which is off by default - CONFIG_FLAGS="$CONFIG_FLAGS --enable-fftw" - if test "$MAKEDOC" == yes ; then CONFIG_FLAGS="$CONFIG_FLAGS --enable-pdfdoc" ; fi - if test "$MAKEDOC" == yes ; then CONFIG_FLAGS="$CONFIG_FLAGS --enable-gcov" ; fi +# when running lcov plumed should be compiled with -O0 + - if test "$MAKEDOC" == yes ; then PLUMED_CXXFLAGS=-O0 ; fi # BUILD: # this is done only if PLUMED_CXX is defined @@ -134,9 +138,7 @@ script: - if test "$PLUMED_CXX" ; then make install prefix="$HOME/opt" ; fi # build using macports -# this is required for some misterious reason: - - if test -n "$PLUMED_MACPORTS" ; then sudo port install flex +universal ; fi - - if test -n "$PLUMED_MACPORTS" ; then sudo port install $PLUMED_MACPORTS ; fi + - if test -n "$PLUMED_MACPORTS" ; then sudo port -N install $PLUMED_MACPORTS ; fi # TEST: - if test "$VALGRIND" == yes ; then OPT=valgrind ; else OPT="" ; fi diff --git a/.travis/config.macports.sh b/.travis/config.macports.sh deleted file mode 100755 index b5cb3db113e931c65912ea1afdf1f5387006a244..0000000000000000000000000000000000000000 --- a/.travis/config.macports.sh +++ /dev/null @@ -1,16 +0,0 @@ -#! /bin/bash - -set -e -set -x - -cd macports - -cp /opt/local/etc/macports/sources.conf $$ -awk -v repo="file://$PWD" '{if($NF=="[default]") print repo; print}' $$ > $$.new -sudo mv -f $$.new /opt/local/etc/macports/sources.conf -echo "** NEW SOURCES" -cat /opt/local/etc/macports/sources.conf -echo "** END NEW SOURCES" -rm -f $$ -portindex - diff --git a/.travis/install.cppcheck b/.travis/install.cppcheck index 25543080f983183abe83aa534786eea78af63679..b00de738de4a5682e13cb1dc4c9e447a28d2077e 100755 --- a/.travis/install.cppcheck +++ b/.travis/install.cppcheck @@ -3,6 +3,7 @@ set -e set -x +cd "$(mktemp -d)" git clone https://github.com/danmar/cppcheck.git cd cppcheck @@ -15,12 +16,9 @@ else version=$(git tag | tail -n 1) fi - git checkout $version make -j 4 install CFGDIR="$HOME/opt/share/cppcheck/" CXXFLAGS="-O2 -march=native -mtune=native -Wunreachable-code" PREFIX="$HOME/opt" cd ../ cppcheck --version - - diff --git a/.travis/install.doxygen b/.travis/install.doxygen index 7a425f33da380f8acd1753b03fd8c83794d3e4a4..1f020a22e0a5d7e0aa9b17b68fac69811c4642e1 100755 --- a/.travis/install.doxygen +++ b/.travis/install.doxygen @@ -3,6 +3,8 @@ set -e set -x +cd "$(mktemp -d)" + git clone https://github.com/doxygen/doxygen.git cd doxygen diff --git a/.travis/install.gawk b/.travis/install.gawk index a0a66370e1e15898f13584906b7848782649cd02..d7fdf6edf2ff42d8ce8ab37c6564d9a8e0064d45 100755 --- a/.travis/install.gawk +++ b/.travis/install.gawk @@ -3,12 +3,25 @@ set -e set -x -echo "installing latest gawk" -wget http://git.savannah.gnu.org/cgit/gawk.git/snapshot/gawk-4.1.4.tar.gz -tar xzf gawk-4.1.4.tar.gz -cd gawk-4.1.4 +cd "$(mktemp -d)" + +version=4.1.4 + +if [ -n "$1" ] ; then + version=$1 +fi + +echo "installing gawk $version" + +wget http://git.savannah.gnu.org/cgit/gawk.git/snapshot/gawk-$version.tar.gz + +tar xzf gawk-$version.tar.gz + +cd gawk-$version + ./configure --prefix="$HOME/opt" + make -j 4 + make install -cd ../ diff --git a/.travis/install.xdrfile b/.travis/install.xdrfile index 96fa78f40cbb085d90c908609fef081c615241c0..296a8eaf3d1bb363dd05987c077b16d2af7f36ee 100755 --- a/.travis/install.xdrfile +++ b/.travis/install.xdrfile @@ -3,16 +3,25 @@ set -e set -x +cd "$(mktemp -d)" + echo "installing xdrfile library" # wget ftp://ftp.gromacs.org/pub/contrib/xdrfile-1.1.4.tar.gz # xdrfile was removed from gromacs ftp # as a workaround I added a copy to people.sissa.it/~bussi/plumed # this complies with its license + wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz + tar xzf xdrfile-1.1.4.tar.gz + cd xdrfile-1.1.4 + ./configure --enable-shared --prefix="$HOME/opt" + make + make install + cd ../ diff --git a/CHANGES/v2.1.txt b/CHANGES/v2.1.txt index 5ee2efb83667684f469b66b07fa3b4d308e60dc3..320e3745f6745632e1bbdef8b0c67d6357445898 100644 --- a/CHANGES/v2.1.txt +++ b/CHANGES/v2.1.txt @@ -30,7 +30,7 @@ character now has a special usage in component names. if these libraries are not installed. - New actions: - \ref SPRINT topological collective variables. - - \ref CH3SHIFTS collective variable. + - CH3SHIFTS collective variable. - \ref POSITION collective variable. - \ref FIT_TO_TEMPLATE. - \ref COMMITTOR analysis. diff --git a/CHANGES/v2.2.txt b/CHANGES/v2.2.txt index bbbaa6f9f5b5ec1829bf828ef529d9f9189876c2..5009958451bfc1d9cf8c4ac9488bac27aa193f5e 100644 --- a/CHANGES/v2.2.txt +++ b/CHANGES/v2.2.txt @@ -165,9 +165,8 @@ For developers: - Tentative port files are now available at [this link](http://github.com/plumed/ports). They can be used to install PLUMED using MacPorts. -Version 2.2.4 +Version 2.2.4 (Dec 12, 2016) ------------- -See branch \branch{v2.2} on git repository. For users: - Fix a bug in \ref PBMETAD when biasing periodic and not periodic collective variables at the same time @@ -177,8 +176,22 @@ For users: - Updated gromacs patch for 5.1.x to 5.1.4 - Fix a performance regression in the calculate loop where derivatives and forces were set to zero even if an action was not active, this is relevant for postprocessing and for the on-the-fly analysis +- Torsion calculation has been made slightly faster and improved so as to provide correct + derivatives even for special angles (e.g. +pi/2 and -pi/2). For developers: - Macports portile is now tested on travis at every plumed push. +Version 2.2.5 (Mar 31, 2017) +------------- + +Notice that branch 2.2 will not be longer maintained! All users are invited to switch to version 2.3. + +For users: +- Fixed a problem with large step numbers in driver (see \issue{209}). +- Fixed a problem leading to crashes when using switching functions without cutoff with some compiler (see \issue{210}). +- Fixed a bug when using \ref FIT_TO_TEMPLATE and domain decomposition (see \issue{214}). +- Added an automatic flush of HILLS files when using \ref METAD with file-based multiple walkers. +- Root dir is logged to allow easier debugging of problems. + */ diff --git a/CHANGES/v2.3.txt b/CHANGES/v2.3.txt index 7b21c4c52ef8ad2a5d6d48e878ea12af6822f665..b8b36e4341ce2396cd0183370797b6cd2175b8ed 100644 --- a/CHANGES/v2.3.txt +++ b/CHANGES/v2.3.txt @@ -2,7 +2,7 @@ @page CHANGES-2-3 Version 2.3 -Version 2.3 (Jun 30, 2016) +Version 2.3 (Dec 12, 2016) ---------------------------- Version @@ -43,6 +43,7 @@ Changes from version 2.2 which are relevant for users: - \ref CS2BACKBONE, \ref NOE, \ref RDC, removed the keyword ENSEMBLE: now ensemble averages can only be calculated using \ref ENSEMBLE - \ref RDC, syntax changes - It is not possible anymore to select modules using `modulename.on` and `modulename.off` files. Use `./configure --enable-modules` instead. + - Removed IMD modules. In case someone is interested in restoring it, please contact the PLUMED developers. - New actions: - \ref FIXEDATOM - \ref HBOND_MATRIX @@ -72,14 +73,18 @@ Changes from version 2.2 which are relevant for users: - \ref LOCALENSEMBLE - \ref FRET - \ref RESET_CELL + - \ref JCOUPLING + - \ref ERMSD - New features in MD patches (require repatch): - Patch for amber 14 now passes charges with appropriate units (fixes \issue{165}). Notice that the patch is still backward compatible with older PLUMED version, but the charges will only be passed when using PLUMED 2.3 or later. - Patch for GROMACS 5.1 incorporates Hamiltonian replica exchange, see \ref hrex - Gromacs 2016, 5.1.x, 5.0.x, flush the plumed output files upon checkpointing - - Added patch for Gromacs 2016 + - Added patch for Gromacs 2016.1 + - gromacs 5.1.x patch updated to 5.1.4 - Removed the patch for Gromacs 4.6.x + - LAMMPS patch updated to support multiple walkers and report plumed bias to LAMMPS (thanks to Pablo Piaggi). - New features for existing actions: - The SPECIES and SPECIESA keyword in MultiColvars can now take a multicolvar as input. This allows one to calculate quantities such as the Q4 parameters for those atoms that have a coordination number greater @@ -91,16 +96,25 @@ Changes from version 2.2 which are relevant for users: - \ref driver now allows --trajectory-stride to be set to zero when reading with --ixtc/--itrr. In this case, step number is read from the trajectory file. - \ref METAD and \ref PBMETAD can now be restarted from a GRID - Added keywords TARGET and DAMPFACTOR in \ref METAD + - When using \ref METAD with file-based multple walkers and parallel jobs (i.e. mpirun) extra suffix is not added (thanks to Marco De La Pierre). - \ref ENSEMBLE added keywords for weighted averages, and calculation of higher momenta - \ref MOLINFO now allows single atoms to be picked by name. - \ref FIT_TO_TEMPLATE now supports optimal alignment. - \ref CONSTANT added the possibility of storing more values as components with or without derivatives + - \ref PUCKERING now supports 6 membered rings. + - Extended checkpoint infrastracture, now \ref METAD and \ref PBMETAD will write GRIDS also on checkpoint step (only the GROMACS patch + is currently using the checkpointing interface) - Other features: - Added a plumed-config command line tool. Can be used to inspect configuration also when cross compiling. - Added a `--mpi` option to `plumed`, symmetric to `--no-mpi`. Currently, it has no effect (MPI is initialized by default when available). - PLUMED now generate a VIM syntax file, see \ref VimSyntax - The backward cycle is now parallelised in MPI/OpenMP in case many collective variables are used. + - GSL library is now searched by default during `./configure`. + - Tutorials have been (partially) updated to reflect some of the changes in the syntax + - Parser now reports errors when passing numbers that cannot be parsed instead of silently replacing their default value. See \issue{104}. - More and more documentation +- Bug fixes: +- Fixed a bug in \ref PBMETAD that was preventing the writing of GRIDS if a hill was not added in that same step For developers: - IMPORTANT: BIAS can now be BIASED as well, this changes can lead to some incompatibility: now the "bias" component is always defined automatically @@ -109,29 +123,44 @@ For developers: - Added new strings for plumed cmd: setMDMassUnits, setMDChargeUnits, readInputLine, performCalcNoUpdate, update and doCheckPoint. - Easier to add actions with multiple arguments - New functions to access local quantities in domain decomposition +- Active modules to enable regtests are chosen using `plumed config`. +- A script is available to check if source code complies plumed standard. Notice that this script is run together with cppcheck on travis-ci. +- Cppcheck on travis-ci has been updated to 1.75. Several small issues triggering errors on 1.75 were fixed (e.g. structures passed by value + are now passed by const ref) and false positives marked as such. +- Added coverage scan. -Fixes in beta +Version 2.3.1 (Mar 31, 2017) ------------- -Fixes since 2.3b. Relevant things could be merged in the changelog above when we release 2.3.0 +- Fix to FIT_TO_TEMPLATE as in 2.2.5. Notice that in 2.3.0 also the case with TYPE=OPTIMAL was affected. This is fixed now. +- small change in \ref CS2BACKBONE to symmetrise the ring current contribution with respect to ring rotations (also faster) +- fixed `plumed-config` that was not working. +- log file points to the `config.txt` files to allow users to check which features were available in that compiled version. +- `make clean` in root dir now also cleans `vim` subdirectory. +- Updated gromacs patch to version 2016.3 + +For developers: +- Cppcheck on travis-ci has been updated to 1.77. +- Doxygen on travis-ci has been updated to 1.8.13 + +Version 2.3.2 +------------- +See branch \branch{v2.3} on git repository. + +- New flag `--disable-libsearch` for `configure`, allowing an easier control of linked libraries when installing PLUMED + with a package manager such as MacPorts. +- Resolved problem with nan in \ref SMAC with SPECIESA and SPECIESB involving molecules that are the same +- PDB reader is now able to read files with dos newlines (see \issue{223}). +- Fixed bug in \ref CS2BACKBONE (v2.3.1) related to ring currents of HIS and TRP +- Fixed bug in if condition in \ref PCAVARS so that you can run with only one eigenvector defined in input +- Fixed bug with timers in \ref sum_hills \issue{194}. +- Fixed bug when using \ref MOVINGRESTRAINT with periodic variables such as \ref TORSION \issue{225}. +- Fixed bug in \ref HBONDS that used to apear when you used DONORNS and ACCEPTORS with same numbers of atoms +- Fixed bug in \ref DISTANCES that appears when using BETWEEN and link cells. +- Prevented users from causing segfaults by storing derivatives without LOWMEM flag. In these caess PLUMED crashes with meaningful errors. +- Fixed bug in \ref HISTOGRAM that causes nans when using KERNEL=DISCRETE option + +For developers: +- plumedcheck validation has been made stricter. All the checks are now described in the developer manual. -- Fixed critical pragma in openmp of Colvar. This could have lead to wrong virial accumulation. -- Extended checkpoint infrastracture, now \ref METAD and \ref PBMETAD will write GRIDS also on checkpoint step (only the GROMACS patch - is currently using the checkpointing interface) -- Fixed a bug in \ref PBMETAD that was preventing the writing of GRIDS if a hill was not added in that same step -- GSL library is now searched by default during `./configure`. -- Removed IMD modules. In case someone is interested in restoring it, please contact the PLUMED developers. -- (for developers) Active modules to enable regtests are chosen using `plumed config`. -- New CV: \ref JCOUPLING -- New CV: \ref ERMSD -- \ref PUCKERING now supports 6 membered rings. -- Tutorials have been (partially) updated to reflect some of the changes in the syntax -- gromacs 5.1.x patch updated to 5.1.4 -- LAMMPS patch updated to support multiple walkers and report plumed bias to LAMMPS (thanks to Pablo Piaggi). -- When using \ref METAD with file-based multple walkers and parallel jobs (i.e. mpirun) extra suffix is not added (thanks to Marco De La Pierre). -- Parser now reports errors when passing numbers that cannot be parsed instead of silently replacing their default value. See \issue{104}. -- (for developers) A script is available to check if source code complies plumed standard. Notice that this script is run together with cppcheck on travis-ci. -- (for developers) Cppcheck on travis-ci has been updated to 1.75. Several small issues triggering errors on 1.75 were fixed (e.g. structures passed by value - are now passed by const ref) and false positives marked as such. -- (for developers) Added coverage scan. */ diff --git a/Makefile b/Makefile index 4e98184594d615111526acb517ecff684db7a362..c7302fac59995188dcb9fc73a64754a16822d888 100644 --- a/Makefile +++ b/Makefile @@ -4,12 +4,12 @@ endif SRCDIRS := src test -SUBDIRS := $(SRCDIRS) user-doc developer-doc regtest macports +SUBDIRS := $(SRCDIRS) user-doc developer-doc regtest macports vim astyle SUBDIRSCLEAN:=$(addsuffix .clean,$(SUBDIRS)) -.PHONY: all lib clean $(SRCDIRS) doc docclean check cppcheck distclean all_plus_docs macports codecheck plumedcheck +.PHONY: all lib clean $(SRCDIRS) doc docclean check cppcheck distclean all_plus_docs macports codecheck plumedcheck astyle # if machine dependent configuration has been found: ifdef GCCDEP @@ -111,5 +111,8 @@ stamp-h: sourceme.sh.in Makefile.conf.in config.status config.status: configure ./config.status --recheck +astyle: + $(MAKE) -C astyle + $(MAKE) -C src astyle diff --git a/README b/README index 6d72976670dcb2db52c544df474e23d06c7fa010..341cc3fd083084d37d79a92f2a8233bc63250ec8 100644 --- a/README +++ b/README @@ -5,7 +5,6 @@ COPYING.LESSER : license Makefile : makefile PEOPLE : list of authors README : this file -README.git : quick reference for git configurations/ : template configuration files configure : configuration script developer-doc : developer documentation diff --git a/VERSION b/VERSION index f608ec069f59003f41d65d64a0c8cfc3764adedc..d391ccd421baca149fba52e95f5ff431dccac117 100644 --- a/VERSION +++ b/VERSION @@ -5,4 +5,4 @@ # (this is same as gromacs) # Notice that "plumed --version" will return only 2.X # and "plumed --long-version" will return the full string -2.3b +2.3.1 diff --git a/astyle/.gitignore b/astyle/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..dbd60edda5c57a80c41481b0e4f5f3814c86e079 --- /dev/null +++ b/astyle/.gitignore @@ -0,0 +1 @@ +astyle diff --git a/astyle/LICENSE.md b/astyle/LICENSE.md new file mode 100755 index 0000000000000000000000000000000000000000..cb356f6404ddafeae5d2b87faf0c0ca837b4a9bc --- /dev/null +++ b/astyle/LICENSE.md @@ -0,0 +1,21 @@ +### MIT License + +Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN +THE SOFTWARE. diff --git a/astyle/Makefile b/astyle/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..cb01f9b336759eba1757fd0c936eb908f302fbc4 --- /dev/null +++ b/astyle/Makefile @@ -0,0 +1,9 @@ +.PHONY: astyle + +astyle: + $(MAKE) -C build/gcc + ln -fs build/gcc/bin/astyle . + +clean: + $(MAKE) -C build/gcc clean + rm -f astyle diff --git a/astyle/README.md b/astyle/README.md new file mode 100755 index 0000000000000000000000000000000000000000..98d8a6c776f6e841d7adf44c45cea359bb10650c --- /dev/null +++ b/astyle/README.md @@ -0,0 +1,9 @@ +Instructions for using Artistic Style are included in the *doc* directory. + +The file **install.html** contains instructions for compiling and +installing Artistic Style. + +The file **astyle.html**' contains information on using Artistic Style. + +The files **news.html** and **notes.html** contain information on changes +made to the various releases. diff --git a/astyle/build/cb-clang/Clang AStyle A.cbp b/astyle/build/cb-clang/Clang AStyle A.cbp new file mode 100755 index 0000000000000000000000000000000000000000..c1eedbc977f7ceb8f2d49c8a7475e36b61fa75b5 --- /dev/null +++ b/astyle/build/cb-clang/Clang AStyle A.cbp @@ -0,0 +1,81 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Clang AStyle A" /> + <Option pch_mode="2" /> + <Option compiler="clang" /> + <Build> + <Target title="Debug"> + <Option output="bin/astyled" prefix_auto="1" extension_auto="1" /> + <Option working_dir="" /> + <Option object_output="objA/Debug/" /> + <Option type="2" /> + <Option compiler="clang" /> + <Option createDefFile="1" /> + <Compiler> + <Add option="-Weverything" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-g" /> + <Add option="-Wextra" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-Wno-c++98-compat" /> + <Add option="-Wno-exit-time-destructors" /> + <Add option="-Wno-global-constructors" /> + <Add option="-Wno-missing-variable-declarations" /> + <Add option="-Wno-old-style-cast" /> + <Add option="-Wno-padded" /> + <Add option="-Wno-shorten-64-to-32" /> + <Add option="-Wno-sign-conversion" /> + <Add option="-Wno-weak-vtables" /> + <Add option="-DASTYLE_LIB" /> + </Compiler> + </Target> + <Target title="Release"> + <Option output="bin/astyle" prefix_auto="1" extension_auto="1" /> + <Option working_dir="" /> + <Option object_output="objA/Release/" /> + <Option type="2" /> + <Option compiler="clang" /> + <Option createDefFile="1" /> + <Compiler> + <Add option="-O3" /> + <Add option="-Weverything" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-Wextra" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-Wno-c++98-compat" /> + <Add option="-Wno-exit-time-destructors" /> + <Add option="-Wno-global-constructors" /> + <Add option="-Wno-missing-variable-declarations" /> + <Add option="-Wno-old-style-cast" /> + <Add option="-Wno-padded" /> + <Add option="-Wno-shorten-64-to-32" /> + <Add option="-Wno-sign-conversion" /> + <Add option="-Wno-weak-vtables" /> + <Add option="-DNDEBUG" /> + <Add option="-DASTYLE_LIB" /> + </Compiler> + <Linker> + <Add option="-s" /> + </Linker> + </Target> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <envvars /> + <debugger /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-clang/Clang AStyle All.workspace b/astyle/build/cb-clang/Clang AStyle All.workspace new file mode 100755 index 0000000000000000000000000000000000000000..1d53e7d08212231d758bd763e094d9843e61c252 --- /dev/null +++ b/astyle/build/cb-clang/Clang AStyle All.workspace @@ -0,0 +1,9 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_workspace_file> + <Workspace title="Clang (GCC) AStyle All"> + <Project filename="Clang AStyle.cbp" /> + <Project filename="Clang AStyle So.cbp" /> + <Project filename="Clang AStyle Java.cbp" /> + <Project filename="Clang AStyle A.cbp" /> + </Workspace> +</CodeBlocks_workspace_file> diff --git a/astyle/build/cb-clang/Clang AStyle Java.cbp b/astyle/build/cb-clang/Clang AStyle Java.cbp new file mode 100755 index 0000000000000000000000000000000000000000..a8029e29f20c3168c3b57f8922c7010c3479d34c --- /dev/null +++ b/astyle/build/cb-clang/Clang AStyle Java.cbp @@ -0,0 +1,97 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Clang AStyle Java" /> + <Option pch_mode="2" /> + <Option compiler="clang" /> + <Build> + <Target title="Debug"> + <Option output="bin/libastylejd.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objJ/Debug/" /> + <Option type="3" /> + <Option compiler="clang" /> + <Compiler> + <Add option="-Weverything" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-g" /> + <Add option="-Wextra" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-Wno-c++98-compat" /> + <Add option="-Wno-exit-time-destructors" /> + <Add option="-Wno-global-constructors" /> + <Add option="-Wno-missing-variable-declarations" /> + <Add option="-Wno-old-style-cast" /> + <Add option="-Wno-padded" /> + <Add option="-Wno-reserved-id-macro" /> + <Add option="-Wno-shorten-64-to-32" /> + <Add option="-Wno-sign-conversion" /> + <Add option="-Wno-weak-vtables" /> + <Add option="-Wno-unknown-warning-option" /> + <Add option="-DASTYLE_JNI" /> + <Add directory="/usr/lib/jvm/default-java/include" /> + <Add directory="/usr/lib/jvm/default-java/include/linux" /> + </Compiler> + <Linker> + <Add option="-Wl,-soname,libastylejd.so.$(MAJORVER)" /> + </Linker> + </Target> + <Target title="Release"> + <Option output="bin/libastylej.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objJ/Release/" /> + <Option type="3" /> + <Option compiler="clang" /> + <Compiler> + <Add option="-O3" /> + <Add option="-Weverything" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-Wextra" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-Wno-c++98-compat" /> + <Add option="-Wno-exit-time-destructors" /> + <Add option="-Wno-global-constructors" /> + <Add option="-Wno-missing-variable-declarations" /> + <Add option="-Wno-old-style-cast" /> + <Add option="-Wno-padded" /> + <Add option="-Wno-reserved-id-macro" /> + <Add option="-Wno-shorten-64-to-32" /> + <Add option="-Wno-sign-conversion" /> + <Add option="-Wno-weak-vtables" /> + <Add option="-Wno-unknown-warning-option" /> + <Add option="-DASTYLE_JNI" /> + <Add option="-DNDEBUG" /> + <Add directory="/usr/lib/jvm/default-java/include" /> + <Add directory="/usr/lib/jvm/default-java/include/linux" /> + </Compiler> + <Linker> + <Add option="-s" /> + <Add option="-Wl,-soname,libastylej.so.$(MAJORVER)" /> + </Linker> + </Target> + <Environment> + <Variable name="MAJORVER" value="3" /> + <Variable name="MINORVER" value="0" /> + <Variable name="PATCHVER" value="0" /> + <Variable name="SOLIBVER" value="$(MAJORVER).$(MINORVER).$(PATCHVER)" /> + </Environment> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <debugger /> + <envvars /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-clang/Clang AStyle So.cbp b/astyle/build/cb-clang/Clang AStyle So.cbp new file mode 100755 index 0000000000000000000000000000000000000000..3c8f7c5945e522348d5d028892953c89161c9d4f --- /dev/null +++ b/astyle/build/cb-clang/Clang AStyle So.cbp @@ -0,0 +1,89 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Clang AStyle So" /> + <Option pch_mode="2" /> + <Option compiler="clang" /> + <Build> + <Target title="Debug"> + <Option output="bin/libastyled.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objSo/Debug/" /> + <Option type="3" /> + <Option compiler="clang" /> + <Compiler> + <Add option="-Weverything" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-g" /> + <Add option="-Wextra" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-Wno-c++98-compat" /> + <Add option="-Wno-exit-time-destructors" /> + <Add option="-Wno-global-constructors" /> + <Add option="-Wno-missing-variable-declarations" /> + <Add option="-Wno-old-style-cast" /> + <Add option="-Wno-padded" /> + <Add option="-Wno-shorten-64-to-32" /> + <Add option="-Wno-sign-conversion" /> + <Add option="-Wno-weak-vtables" /> + <Add option="-DASTYLE_LIB" /> + </Compiler> + <Linker> + <Add option="-Wl,-soname,libastyled.so.$(MAJORVER)" /> + </Linker> + </Target> + <Target title="Release"> + <Option output="bin/libastyle.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objSo/Release/" /> + <Option type="3" /> + <Option compiler="clang" /> + <Compiler> + <Add option="-O3" /> + <Add option="-Weverything" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-Wextra" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-Wno-c++98-compat" /> + <Add option="-Wno-exit-time-destructors" /> + <Add option="-Wno-global-constructors" /> + <Add option="-Wno-missing-variable-declarations" /> + <Add option="-Wno-old-style-cast" /> + <Add option="-Wno-padded" /> + <Add option="-Wno-shorten-64-to-32" /> + <Add option="-Wno-sign-conversion" /> + <Add option="-Wno-weak-vtables" /> + <Add option="-DASTYLE_LIB" /> + <Add option="-DDNDEBUG" /> + </Compiler> + <Linker> + <Add option="-s" /> + <Add option="-Wl,-soname,libastyle.so.$(MAJORVER)" /> + </Linker> + </Target> + <Environment> + <Variable name="MAJORVER" value="3" /> + <Variable name="MINORVER" value="0" /> + <Variable name="PATCHVER" value="0" /> + <Variable name="SOLIBVER" value="$(MAJORVER).$(MINORVER).$(PATCHVER)" /> + </Environment> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <debugger /> + <envvars /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-clang/Clang AStyle.cbp b/astyle/build/cb-clang/Clang AStyle.cbp new file mode 100755 index 0000000000000000000000000000000000000000..44d31b73f924de49f6fad9dbe3a3c3fab22b2f04 --- /dev/null +++ b/astyle/build/cb-clang/Clang AStyle.cbp @@ -0,0 +1,97 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Clang AStyle" /> + <Option pch_mode="2" /> + <Option compiler="clang" /> + <Build> + <Target title="Debug"> + <Option output="bin/astyled" prefix_auto="1" extension_auto="1" /> + <Option object_output="obj/Debug/" /> + <Option type="1" /> + <Option compiler="clang" /> + <Option parameters=''"$HOME/Projects/AStyleDev/test-c/*.cpp"' '"$HOME/Projects/AStyleDev/test-c/*.h"' -vR' /> + <Option projectLinkerOptionsRelation="0" /> + <Option projectIncludeDirsRelation="0" /> + <Option projectResourceIncludeDirsRelation="0" /> + <Option projectLibDirsRelation="0" /> + <Compiler> + <Add option="-Weverything" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-g" /> + <Add option="-Wextra" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-Wno-c++98-compat" /> + <Add option="-Wno-disabled-macro-expansion" /> + <Add option="-Wno-exit-time-destructors" /> + <Add option="-Wno-format-nonliteral" /> + <Add option="-Wno-global-constructors" /> + <Add option="-Wno-missing-noreturn" /> + <Add option="-Wno-missing-variable-declarations" /> + <Add option="-Wno-old-style-cast" /> + <Add option="-Wno-padded" /> + <Add option="-Wno-shorten-64-to-32" /> + <Add option="-Wno-sign-conversion" /> + <Add option="-Wno-weak-vtables" /> + </Compiler> + <MakeCommands> + <Build command="" /> + <CompileFile command="" /> + <Clean command="" /> + <DistClean command="" /> + <AskRebuildNeeded command="" /> + <SilentBuild command=" > $(CMD_NULL)" /> + </MakeCommands> + </Target> + <Target title="Release"> + <Option output="bin/astyle" prefix_auto="1" extension_auto="1" /> + <Option object_output="obj/Release/" /> + <Option type="1" /> + <Option compiler="clang" /> + <Option parameters=''"/home/jimp/Projects/AStyleDev/test-c/*.cpp"' -v --exclude=exclude.cpp ' /> + <Compiler> + <Add option="-O3" /> + <Add option="-Weverything" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-Wextra" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-Wno-c++98-compat" /> + <Add option="-Wno-disabled-macro-expansion" /> + <Add option="-Wno-exit-time-destructors" /> + <Add option="-Wno-format-nonliteral" /> + <Add option="-Wno-global-constructors" /> + <Add option="-Wno-missing-noreturn" /> + <Add option="-Wno-missing-variable-declarations" /> + <Add option="-Wno-old-style-cast" /> + <Add option="-Wno-padded" /> + <Add option="-Wno-shorten-64-to-32" /> + <Add option="-Wno-sign-conversion" /> + <Add option="-Wno-weak-vtables" /> + <Add option="-DNDEBUG" /> + </Compiler> + <Linker> + <Add option="-s" /> + </Linker> + </Target> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASLocalizer.cpp" /> + <Unit filename="../../src/ASLocalizer.h" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <debugger /> + <envvars /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-gcc/Gcc AStyle A.cbp b/astyle/build/cb-gcc/Gcc AStyle A.cbp new file mode 100755 index 0000000000000000000000000000000000000000..c2ea1dd98dcf005a594af4dfc9c5d058a653eadc --- /dev/null +++ b/astyle/build/cb-gcc/Gcc AStyle A.cbp @@ -0,0 +1,89 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Gcc AStyle A" /> + <Option pch_mode="2" /> + <Option compiler="gcc" /> + <Build> + <Target title="Debug"> + <Option output="bin/astyled" prefix_auto="1" extension_auto="1" /> + <Option working_dir="" /> + <Option object_output="objA/Debug/" /> + <Option type="2" /> + <Option compiler="gcc" /> + <Option createDefFile="1" /> + <Compiler> + <Add option="-Wnon-virtual-dtor" /> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wzero-as-null-pointer-constant" /> + <Add option="-Wmain" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-g" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-DASTYLE_LIB" /> + </Compiler> + </Target> + <Target title="Release"> + <Option output="bin/astyle" prefix_auto="1" extension_auto="1" /> + <Option working_dir="" /> + <Option object_output="objA/Release/" /> + <Option type="2" /> + <Option compiler="gcc" /> + <Option createDefFile="1" /> + <Compiler> + <Add option="-O3" /> + <Add option="-Wnon-virtual-dtor" /> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wzero-as-null-pointer-constant" /> + <Add option="-Wmain" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-DNDEBUG" /> + <Add option="-DASTYLE_LIB" /> + </Compiler> + <Linker> + <Add option="-s" /> + </Linker> + </Target> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <envvars /> + <debugger /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-gcc/Gcc AStyle All.workspace b/astyle/build/cb-gcc/Gcc AStyle All.workspace new file mode 100755 index 0000000000000000000000000000000000000000..465d61ebec0ede0ee4be760a2977e2724a51b415 --- /dev/null +++ b/astyle/build/cb-gcc/Gcc AStyle All.workspace @@ -0,0 +1,9 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_workspace_file> + <Workspace title="Gcc AStyle All"> + <Project filename="Gcc AStyle.cbp" /> + <Project filename="Gcc AStyle So.cbp" /> + <Project filename="Gcc AStyle Java.cbp" /> + <Project filename="Gcc AStyle A.cbp" /> + </Workspace> +</CodeBlocks_workspace_file> diff --git a/astyle/build/cb-gcc/Gcc AStyle Java.cbp b/astyle/build/cb-gcc/Gcc AStyle Java.cbp new file mode 100755 index 0000000000000000000000000000000000000000..544b1bb413ebc2ab878fd1b7c09939e1eefcf2bf --- /dev/null +++ b/astyle/build/cb-gcc/Gcc AStyle Java.cbp @@ -0,0 +1,101 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Gcc AStyle Java" /> + <Option pch_mode="2" /> + <Option compiler="gcc" /> + <Build> + <Target title="Debug"> + <Option output="bin/libastylejd.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objJ/Debug/" /> + <Option type="3" /> + <Option compiler="gcc" /> + <Compiler> + <Add option="-Wnon-virtual-dtor" /> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wzero-as-null-pointer-constant" /> + <Add option="-Wmain" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-g" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-DASTYLE_JNI" /> + <Add directory="/usr/lib/jvm/default-java/include" /> + <Add directory="/usr/lib/jvm/default-java/include/linux" /> + </Compiler> + <Linker> + <Add option="-Wl,-soname,libastylejd.so.$(MAJORVER)" /> + </Linker> + </Target> + <Target title="Release"> + <Option output="bin/libastylej.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objJ/Release/" /> + <Option type="3" /> + <Option compiler="gcc" /> + <Compiler> + <Add option="-O3" /> + <Add option="-Wnon-virtual-dtor" /> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wzero-as-null-pointer-constant" /> + <Add option="-Wmain" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-DASTYLE_JNI" /> + <Add option="-DNDEBUG" /> + <Add directory="/usr/lib/jvm/default-java/include" /> + <Add directory="/usr/lib/jvm/default-java/include/linux" /> + </Compiler> + <Linker> + <Add option="-s" /> + <Add option="-Wl,-soname,libastylej.so.$(MAJORVER)" /> + </Linker> + </Target> + <Environment> + <Variable name="MAJORVER" value="3" /> + <Variable name="MINORVER" value="0" /> + <Variable name="PATCHVER" value="0" /> + <Variable name="SOLIBVER" value="$(MAJORVER).$(MINORVER).$(PATCHVER)" /> + </Environment> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <debugger /> + <envvars /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-gcc/Gcc AStyle So.cbp b/astyle/build/cb-gcc/Gcc AStyle So.cbp new file mode 100755 index 0000000000000000000000000000000000000000..36479823cfa726e90545bf55a3217080f0f79e58 --- /dev/null +++ b/astyle/build/cb-gcc/Gcc AStyle So.cbp @@ -0,0 +1,97 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Gcc AStyle So" /> + <Option pch_mode="2" /> + <Option compiler="gcc" /> + <Build> + <Target title="Debug"> + <Option output="bin/libastyled.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objSo/Debug/" /> + <Option type="3" /> + <Option compiler="gcc" /> + <Compiler> + <Add option="-Wnon-virtual-dtor" /> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wzero-as-null-pointer-constant" /> + <Add option="-Wmain" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-g" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-DASTYLE_LIB" /> + </Compiler> + <Linker> + <Add option="-Wl,-soname,libastyled.so.$(MAJORVER)" /> + </Linker> + </Target> + <Target title="Release"> + <Option output="bin/libastyle.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objSo/Release/" /> + <Option type="3" /> + <Option compiler="gcc" /> + <Compiler> + <Add option="-O3" /> + <Add option="-Wnon-virtual-dtor" /> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wzero-as-null-pointer-constant" /> + <Add option="-Wmain" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-DASTYLE_LIB" /> + <Add option="-DNDEBUG" /> + </Compiler> + <Linker> + <Add option="-s" /> + <Add option="-Wl,-soname,libastyle.so.$(MAJORVER)" /> + </Linker> + </Target> + <Environment> + <Variable name="MAJORVER" value="3" /> + <Variable name="MINORVER" value="0" /> + <Variable name="PATCHVER" value="0" /> + <Variable name="SOLIBVER" value="$(MAJORVER).$(MINORVER).$(PATCHVER)" /> + </Environment> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <debugger /> + <envvars /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-gcc/Gcc AStyle.cbp b/astyle/build/cb-gcc/Gcc AStyle.cbp new file mode 100755 index 0000000000000000000000000000000000000000..cf6eae6fcf44b6bff0e5a300654372fc990c5856 --- /dev/null +++ b/astyle/build/cb-gcc/Gcc AStyle.cbp @@ -0,0 +1,152 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Gcc AStyle" /> + <Option pch_mode="2" /> + <Option compiler="gcc" /> + <Build> + <Target title="Debug"> + <Option output="bin/astyled" prefix_auto="1" extension_auto="1" /> + <Option object_output="obj/Debug/" /> + <Option type="1" /> + <Option compiler="gcc" /> + <Option parameters=''"/home/jimp/Projects/AStyleDev/test-data/*.cpp"' -v' /> + <Compiler> + <Add option="-Wnon-virtual-dtor" /> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wzero-as-null-pointer-constant" /> + <Add option="-Wmain" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-g" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + </Compiler> + </Target> + <Target title="Release"> + <Option output="bin/astyle" prefix_auto="1" extension_auto="1" /> + <Option object_output="obj/Release/" /> + <Option type="1" /> + <Option compiler="gcc" /> + <Option parameters=''"/home/jimp/Projects/AStyleDev/test-data/*.cpp"' -v' /> + <Compiler> + <Add option="-O3" /> + <Add option="-Wnon-virtual-dtor" /> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wzero-as-null-pointer-constant" /> + <Add option="-Wmain" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-fno-rtti" /> + <Add option="-fno-exceptions" /> + <Add option="-DNDEBUG" /> + </Compiler> + <Linker> + <Add option="-s" /> + </Linker> + </Target> + <Target title="Lint"> + <Option output="bin/astylel" prefix_auto="0" extension_auto="0" /> + <Option object_output="obj/Lint/" /> + <Option type="1" /> + <Option compiler="gcc" /> + <Compiler> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wmain" /> + <Add option="-pedantic" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-Wint-to-pointer-cast" /> + <Add option="-Woverloaded-virtual" /> + <Add option="-Wwrite-strings" /> + <Add option="-Wno-switch-default" /> + <Add option="-fno-exceptions" /> + <Add option="-fno-rtti" /> + </Compiler> + </Target> + <Target title="Coverage"> + <Option output="bin/astylec" prefix_auto="0" extension_auto="1" /> + <Option object_output="obj/Coverage" /> + <Option type="1" /> + <Option compiler="gcc" /> + <Option parameters="-atOPR /home/jimp/Projects/TestData/CodeBlocks/*.cpp /home/jimp/Projects/TestData/CodeBlocks/*.h" /> + <Compiler> + <Add option="-Wnon-virtual-dtor" /> + <Add option="-Wshadow" /> + <Add option="-Winit-self" /> + <Add option="-Wredundant-decls" /> + <Add option="-Wcast-align" /> + <Add option="-Wundef" /> + <Add option="-Wfloat-equal" /> + <Add option="-Winline" /> + <Add option="-Wunreachable-code" /> + <Add option="-Wmissing-declarations" /> + <Add option="-Wmissing-include-dirs" /> + <Add option="-Wswitch-enum" /> + <Add option="-Wzero-as-null-pointer-constant" /> + <Add option="-Wmain" /> + <Add option="-Wextra" /> + <Add option="-Wall" /> + <Add option="-std=c++11" /> + <Add option="-pg" /> + <Add option="-g" /> + <Add option="-fprofile-arcs" /> + <Add option="-ftest-coverage" /> + <Add option="-DNDEBUG" /> + </Compiler> + <Linker> + <Add option="-pg" /> + <Add library="gcov" /> + </Linker> + </Target> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASLocalizer.cpp" /> + <Unit filename="../../src/ASLocalizer.h" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <debugger /> + <envvars /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-intel/Intel AStyle A.cbp b/astyle/build/cb-intel/Intel AStyle A.cbp new file mode 100755 index 0000000000000000000000000000000000000000..5920416448e1ba200351c64a51b545866585336c --- /dev/null +++ b/astyle/build/cb-intel/Intel AStyle A.cbp @@ -0,0 +1,64 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Intel AStyle A" /> + <Option pch_mode="2" /> + <Option compiler="icc" /> + <Build> + <Target title="Debug"> + <Option output="bin/astyled" prefix_auto="1" extension_auto="1" /> + <Option working_dir="" /> + <Option object_output="objA/Debug/" /> + <Option type="2" /> + <Option compiler="icc" /> + <Option createDefFile="1" /> + <Compiler> + <Add option="-fno-rtti" /> + <Add option="-Wall" /> + <Add option="-g" /> + <Add option="-w3" /> + <Add option="-Wextra" /> + <Add option="-fno-exceptions" /> + <Add option="-std=c++11" /> + <Add option="-DASTYLE_LIB" /> + </Compiler> + </Target> + <Target title="Release"> + <Option output="bin/astyle" prefix_auto="1" extension_auto="1" /> + <Option working_dir="" /> + <Option object_output="objA/Release/" /> + <Option type="2" /> + <Option compiler="icc" /> + <Option createDefFile="1" /> + <Compiler> + <Add option="-fno-rtti" /> + <Add option="-O3" /> + <Add option="-Wall" /> + <Add option="-w3" /> + <Add option="-Wextra" /> + <Add option="-fno-exceptions" /> + <Add option="-std=c++11" /> + <Add option="-wd11074,11076" /> + <Add option="-DNDEBUG" /> + <Add option="-DASTYLE_LIB" /> + </Compiler> + <Linker> + <Add option="-s" /> + </Linker> + </Target> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <envvars /> + <debugger /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-intel/Intel AStyle All.workspace b/astyle/build/cb-intel/Intel AStyle All.workspace new file mode 100755 index 0000000000000000000000000000000000000000..15630cd7219bfe3d174067ef47c55c3b94398d3a --- /dev/null +++ b/astyle/build/cb-intel/Intel AStyle All.workspace @@ -0,0 +1,9 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_workspace_file> + <Workspace title="Intel AStyle All"> + <Project filename="Intel AStyle.cbp" /> + <Project filename="Intel AStyle Java.cbp" /> + <Project filename="Intel AStyle So.cbp" /> + <Project filename="Intel AStyle A.cbp" /> + </Workspace> +</CodeBlocks_workspace_file> diff --git a/astyle/build/cb-intel/Intel AStyle Java.cbp b/astyle/build/cb-intel/Intel AStyle Java.cbp new file mode 100755 index 0000000000000000000000000000000000000000..4f1c9a3071effa47a5551610b39dcf40ffe03a69 --- /dev/null +++ b/astyle/build/cb-intel/Intel AStyle Java.cbp @@ -0,0 +1,80 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Intel AStyle Java" /> + <Option pch_mode="2" /> + <Option compiler="icc" /> + <Build> + <Target title="Debug"> + <Option output="bin/libastylejd.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objJ/Debug/" /> + <Option type="3" /> + <Option compiler="icc" /> + <Compiler> + <Add option="-fno-rtti" /> + <Add option="-Wall" /> + <Add option="-g" /> + <Add option="-w3" /> + <Add option="-Wextra" /> + <Add option="-std=c++11" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-DASTYLE_JNI" /> + <Add directory="/usr/lib/jvm/default-java/include" /> + <Add directory="/usr/lib/jvm/default-java/include/linux" /> + </Compiler> + <Linker> + <Add option="-static-intel" /> + <Add option="-Wl,-soname,libastylejd.so.$(MAJORVER)" /> + <Add option="-wd10237" /> + </Linker> + </Target> + <Target title="Release"> + <Option output="bin/libastylej.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objJ/Release/" /> + <Option type="3" /> + <Option compiler="icc" /> + <Compiler> + <Add option="-fno-rtti" /> + <Add option="-O3" /> + <Add option="-Wall" /> + <Add option="-w3" /> + <Add option="-Wextra" /> + <Add option="-std=c++11" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-wd11074,11076" /> + <Add option="-DASTYLE_JNI" /> + <Add option="-DNDEBUG" /> + <Add directory="/usr/lib/jvm/default-java/include" /> + <Add directory="/usr/lib/jvm/default-java/include/linux" /> + </Compiler> + <Linker> + <Add option="-s" /> + <Add option="-static-intel" /> + <Add option="-Wl,-soname,libastylej.so.$(MAJORVER)" /> + <Add option="-wd10237" /> + </Linker> + </Target> + <Environment> + <Variable name="MAJORVER" value="3" /> + <Variable name="MINORVER" value="0" /> + <Variable name="PATCHVER" value="0" /> + <Variable name="SOLIBVER" value="$(MAJORVER).$(MINORVER).$(PATCHVER)" /> + </Environment> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <debugger /> + <envvars /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-intel/Intel AStyle So.cbp b/astyle/build/cb-intel/Intel AStyle So.cbp new file mode 100755 index 0000000000000000000000000000000000000000..d770bd87b433f746ed254f0728f863dbb9a6b5ff --- /dev/null +++ b/astyle/build/cb-intel/Intel AStyle So.cbp @@ -0,0 +1,76 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Intel AStyle So" /> + <Option pch_mode="2" /> + <Option compiler="icc" /> + <Build> + <Target title="Debug"> + <Option output="bin/libastyled.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objSo/Debug/" /> + <Option type="3" /> + <Option compiler="icc" /> + <Compiler> + <Add option="-fno-rtti" /> + <Add option="-Wall" /> + <Add option="-g" /> + <Add option="-w3" /> + <Add option="-Wextra" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-std=c++11" /> + <Add option="-DASTYLE_LIB" /> + </Compiler> + <Linker> + <Add option="-static-intel" /> + <Add option="-Wl,-soname,libastyled.so.$(MAJORVER)" /> + <Add option="-wd10237" /> + </Linker> + </Target> + <Target title="Release"> + <Option output="bin/libastyle.so.$(SOLIBVER)" prefix_auto="0" extension_auto="0" /> + <Option object_output="objSo/Release/" /> + <Option type="3" /> + <Option compiler="icc" /> + <Compiler> + <Add option="-fno-rtti" /> + <Add option="-O3" /> + <Add option="-Wall" /> + <Add option="-w3" /> + <Add option="-Wextra" /> + <Add option="-fno-exceptions" /> + <Add option="-fPIC" /> + <Add option="-std=c++11" /> + <Add option="-wd11074,11076" /> + <Add option="-DASTYLE_LIB" /> + <Add option="-DDNDEBUG" /> + </Compiler> + <Linker> + <Add option="-s" /> + <Add option="-static-intel" /> + <Add option="-Wl,-soname,libastyle.so.$(MAJORVER)" /> + <Add option="-wd10237" /> + </Linker> + </Target> + <Environment> + <Variable name="MAJORVER" value="3" /> + <Variable name="MINORVER" value="0" /> + <Variable name="PATCHVER" value="0" /> + <Variable name="SOLIBVER" value="$(MAJORVER).$(MINORVER).$(PATCHVER)" /> + </Environment> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <debugger /> + <envvars /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/cb-intel/Intel AStyle.cbp b/astyle/build/cb-intel/Intel AStyle.cbp new file mode 100755 index 0000000000000000000000000000000000000000..51154555b8378d66f30710a6649f4d4539bf0de8 --- /dev/null +++ b/astyle/build/cb-intel/Intel AStyle.cbp @@ -0,0 +1,62 @@ +<?xml version="1.0" encoding="UTF-8" standalone="yes" ?> +<CodeBlocks_project_file> + <FileVersion major="1" minor="6" /> + <Project> + <Option title="Intel AStyle" /> + <Option pch_mode="2" /> + <Option compiler="icc" /> + <Build> + <Target title="Debug"> + <Option output="bin/astyled" prefix_auto="1" extension_auto="1" /> + <Option object_output="obj/Debug/" /> + <Option type="1" /> + <Option compiler="icc" /> + <Option parameters=''"/home/jimp/Projects/AStyleDev/test-c/*.cpp"' -v --exclude=exclude.cpp ' /> + <Compiler> + <Add option="-fno-rtti" /> + <Add option="-Wall" /> + <Add option="-g" /> + <Add option="-fno-exceptions" /> + <Add option="-std=c++11" /> + <Add option="-w3" /> + <Add option="-Wextra" /> + </Compiler> + </Target> + <Target title="Release"> + <Option output="bin/astyle" prefix_auto="1" extension_auto="1" /> + <Option object_output="obj/Release/" /> + <Option type="1" /> + <Option compiler="icc" /> + <Option parameters=''"/home/jimp/Projects/AStyleDev/test-c/*.cpp"' -v --exclude=exclude.cpp ' /> + <Compiler> + <Add option="-fno-rtti" /> + <Add option="-O3" /> + <Add option="-Wall" /> + <Add option="-fno-exceptions" /> + <Add option="-std=c++11" /> + <Add option="-w3" /> + <Add option="-Wextra" /> + <Add option="-wd11074,11076" /> + <Add option="-DNDEBUG" /> + </Compiler> + <Linker> + <Add option="-s" /> + </Linker> + </Target> + </Build> + <Unit filename="../../src/ASBeautifier.cpp" /> + <Unit filename="../../src/ASEnhancer.cpp" /> + <Unit filename="../../src/ASFormatter.cpp" /> + <Unit filename="../../src/ASLocalizer.cpp" /> + <Unit filename="../../src/ASLocalizer.h" /> + <Unit filename="../../src/ASResource.cpp" /> + <Unit filename="../../src/astyle.h" /> + <Unit filename="../../src/astyle_main.cpp" /> + <Unit filename="../../src/astyle_main.h" /> + <Extensions> + <code_completion /> + <debugger /> + <envvars /> + </Extensions> + </Project> +</CodeBlocks_project_file> diff --git a/astyle/build/clang/Makefile b/astyle/build/clang/Makefile new file mode 100755 index 0000000000000000000000000000000000000000..bf14fe53305542f734b203370b4d516f7b2fb220 --- /dev/null +++ b/astyle/build/clang/Makefile @@ -0,0 +1,212 @@ +# Make file for GCC compiler on Linux or compatible OS + +# list of source files for astyle +SRC = astyle_main.cpp \ + ASBeautifier.cpp \ + ASFormatter.cpp \ + ASEnhancer.cpp \ + ASLocalizer.cpp \ + ASResource.cpp + +# list of source files for libraries without ASLocalizer +SRCx = astyle_main.cpp \ + ASBeautifier.cpp \ + ASFormatter.cpp \ + ASEnhancer.cpp \ + ASResource.cpp + +# source directories +vpath %.cpp ../../src +vpath %.h ../../src + +# NOTE for java compiles the environment variable $JAVA_HOME must be set +# example: export JAVA_HOME=/usr/lib/jvm/java-6-sun-1.6.0.00 +ifndef JAVA_HOME + JAVA_HOME = /usr/lib/jvm/default-java +endif + +# set prefix if not defined on the command line +ifndef prefix + prefix=/usr +endif +SYSCONF_PATH=$(prefix)/share/doc/astyle + +# define macros +bindir = bin +objdir = obj +ipath=$(prefix)/bin +CBASEFLAGS = -Wall -Wextra -fno-rtti -fno-exceptions -std=c++11 +JAVAINCS = -I$(JAVA_HOME)/include -I$(JAVA_HOME)/include/linux +CXX = clang++ +INSTALL=install -o $(USER) -g $(USER) + +# Library's major version number -- Increment in case of incompatible API +# change. +MAJORVER = 3 +# Library's minor version number -- Increment when functionnality is added in a +# backward-compatible manner; reset to 0 when major number changes. +MINORVER = 0 +# Library's patch version number -- Increment in case of backward-compatible +# bug fixes or refactoring; reset to 0 when minor number changes. +PATCHVER = 0 +# Library's full version number. +SOLIBVER = $(MAJORVER).$(MINORVER).$(PATCHVER) + +################################################## + +# define compile options for each build +ifdef CFLAGS + CFLAGSr = -DNDEBUG $(CBASEFLAGS) $(CFLAGS) + CFLAGSd = -g $(CBASEFLAGS) $(CFLAGS) +else + CFLAGSr = -DNDEBUG -O3 $(CBASEFLAGS) + CFLAGSd = -g $(CBASEFLAGS) +endif +CFLAGSs = -DASTYLE_LIB -fPIC $(CFLAGSr) +CFLAGSsd = -DASTYLE_LIB -fPIC $(CFLAGSd) +CFLAGSa = -DASTYLE_LIB $(CFLAGSr) +CFLAGSad = -DASTYLE_LIB $(CFLAGSd) +CFLAGSsj = -DASTYLE_JNI -fPIC $(CFLAGSr) $(JAVAINCS) +CFLAGSsjd = -DASTYLE_JNI -fPIC $(CFLAGSd) $(JAVAINCS) + +# define link options +ifdef LDFLAGS + LDFLAGSr = $(LDFLAGS) + LDFLAGSd = $(LDFLAGS) +else + LDFLAGSr = -s + LDFLAGSd = +endif + +# object files are built from the source list $(SRC) +# a suffix is added for each build +OBJ = $(patsubst %.cpp,$(objdir)/%.o,$(SRC)) +OBJd = $(patsubst %.cpp,$(objdir)/%_d.o,$(SRC)) +OBJs = $(patsubst %.cpp,$(objdir)/%_s.o,$(SRCx)) +OBJsd = $(patsubst %.cpp,$(objdir)/%_sd.o,$(SRCx)) +OBJa = $(patsubst %.cpp,$(objdir)/%_a.o,$(SRCx)) +OBJad = $(patsubst %.cpp,$(objdir)/%_ad.o,$(SRCx)) +OBJsj = $(patsubst %.cpp,$(objdir)/%_sj.o,$(SRCx)) +OBJsjd = $(patsubst %.cpp,$(objdir)/%_sjd.o,$(SRCx)) + +# define object file rule (with the suffix) for each build + +# OBJ +$(objdir)/%.o: %.cpp astyle.h astyle_main.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSr) -c $< -o $@ + +# OBJd +$(objdir)/%_d.o: %.cpp astyle.h astyle_main.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSd) -c $< -o $@ + +# OBJs +$(objdir)/%_s.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSs) -c $< -o $@ + +# OBJsd +$(objdir)/%_sd.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSsd) -c $< -o $@ + +# OBJa +$(objdir)/%_a.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSa) -c $< -o $@ + +# OBJad +$(objdir)/%_ad.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSad) -c $< -o $@ + +# OBJsj +$(objdir)/%_sj.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSsj) -c $< -o $@ + +# OBJsjd +$(objdir)/%_sjd.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSsjd) -c $< -o $@ + +################################################## +# define build dependencies for each command + +release: astyle +astyle: $(OBJ) + @ mkdir -p $(bindir) + $(CXX) $(LDFLAGSr) -o $(bindir)/$@ $^ + @ echo + +debug: astyled +astyled: $(OBJd) + @ mkdir -p $(bindir) + $(CXX) $(LDFLAGSd) -o $(bindir)/$@ $^ + @ echo + +shared: libastyle.so +libastyle.so: $(OBJs) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSr) -Wl,-soname,libastyle.so.$(MAJORVER) -o $(bindir)/libastyle.so.$(SOLIBVER) $^ + @ echo + +shareddebug: libastyled.so +libastyled.so: $(OBJsd) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSd) -Wl,-soname,libastyled.so.$(MAJORVER) -o $(bindir)/libastyled.so.$(SOLIBVER) $^ + @ echo + +static: libastyle.a +libastyle.a: $(OBJa) + @ mkdir -p $(bindir) + ar crs $(bindir)/$@ $^ + @ echo + +staticdebug: libastyled.a +libastyled.a: $(OBJad) + @ mkdir -p $(bindir) + ar crs $(bindir)/$@ $^ + @ echo + +java: libastylej.so +libastylej.so: $(OBJsj) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSr) -Wl,-soname,libastylej.so.$(MAJORVER) -o $(bindir)/libastylej.so.$(SOLIBVER) $^ + @ echo + +javadebug: libastylejd.so +libastylejd.so: $(OBJsjd) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSr) -Wl,-soname,libastylejd.so.$(MAJORVER) -o $(bindir)/libastylejd.so.$(SOLIBVER) $^ + @ echo + +all: release debug shared shareddebug static staticdebug + +javaall: java javadebug + +clean: + rm -f $(objdir)/*.o $(bindir)/*astyle* + +cleanobj: + rm -f $(objdir)/*.o + +install: + $(INSTALL) -m 755 -d $(ipath) + @$(INSTALL) -m 755 $(bindir)/astyle $(ipath) + + @if [ -d $(SYSCONF_PATH)/html ]; then \ + rm -rf $(SYSCONF_PATH)/html; \ + fi + + $(INSTALL) -m 755 -d $(SYSCONF_PATH) + @mkdir -p $(SYSCONF_PATH)/html; + @for files in ../../doc/*.html ../../doc/*.css; \ + do \ + $(INSTALL) -m 644 $$files $(SYSCONF_PATH)/html; \ + done + +uninstall: + rm -f $(ipath)/astyle + rm -rf $(SYSCONF_PATH) diff --git a/astyle/build/gcc/Makefile b/astyle/build/gcc/Makefile new file mode 100755 index 0000000000000000000000000000000000000000..72151f80d3fea8fc5921bbed27069b6ee9df11b4 --- /dev/null +++ b/astyle/build/gcc/Makefile @@ -0,0 +1,212 @@ +# Make file for GCC compiler on Linux or compatible OS + +# list of source files for astyle +SRC = astyle_main.cpp \ + ASBeautifier.cpp \ + ASFormatter.cpp \ + ASEnhancer.cpp \ + ASLocalizer.cpp \ + ASResource.cpp + +# list of source files for libraries without ASLocalizer +SRCx = astyle_main.cpp \ + ASBeautifier.cpp \ + ASFormatter.cpp \ + ASEnhancer.cpp \ + ASResource.cpp + +# source directories +vpath %.cpp ../../src +vpath %.h ../../src + +# NOTE for java compiles the environment variable $JAVA_HOME must be set +# example: export JAVA_HOME=/usr/lib/jvm/java-6-sun-1.6.0.00 +ifndef JAVA_HOME + JAVA_HOME = /usr/lib/jvm/default-java +endif + +# set prefix if not defined on the command line +ifndef prefix + prefix=/usr +endif +SYSCONF_PATH=$(prefix)/share/doc/astyle + +# define macros +bindir = bin +objdir = obj +ipath=$(prefix)/bin +CBASEFLAGS = -Wall -Wextra -fno-rtti -fno-exceptions -std=c++11 +JAVAINCS = -I$(JAVA_HOME)/include -I$(JAVA_HOME)/include/linux +CXX = g++ +INSTALL=install -o $(USER) -g $(USER) + +# Library's major version number -- Increment in case of incompatible API +# change. +MAJORVER = 3 +# Library's minor version number -- Increment when functionnality is added in a +# backward-compatible manner; reset to 0 when major number changes. +MINORVER = 0 +# Library's patch version number -- Increment in case of backward-compatible +# bug fixes or refactoring; reset to 0 when minor number changes. +PATCHVER = 0 +# Library's full version number. +SOLIBVER = $(MAJORVER).$(MINORVER).$(PATCHVER) + +################################################## + +# define compile options for each build +ifdef CFLAGS + CFLAGSr = -DNDEBUG $(CBASEFLAGS) $(CFLAGS) + CFLAGSd = -g $(CBASEFLAGS) $(CFLAGS) +else + CFLAGSr = -DNDEBUG -O3 $(CBASEFLAGS) + CFLAGSd = -g $(CBASEFLAGS) +endif +CFLAGSs = -DASTYLE_LIB -fPIC $(CFLAGSr) +CFLAGSsd = -DASTYLE_LIB -fPIC $(CFLAGSd) +CFLAGSa = -DASTYLE_LIB $(CFLAGSr) +CFLAGSad = -DASTYLE_LIB $(CFLAGSd) +CFLAGSsj = -DASTYLE_JNI -fPIC $(CFLAGSr) $(JAVAINCS) +CFLAGSsjd = -DASTYLE_JNI -fPIC $(CFLAGSd) $(JAVAINCS) + +# define link options +ifdef LDFLAGS + LDFLAGSr = $(LDFLAGS) + LDFLAGSd = $(LDFLAGS) +else + LDFLAGSr = -s + LDFLAGSd = +endif + +# object files are built from the source list $(SRC) +# a suffix is added for each build +OBJ = $(patsubst %.cpp,$(objdir)/%.o,$(SRC)) +OBJd = $(patsubst %.cpp,$(objdir)/%_d.o,$(SRC)) +OBJs = $(patsubst %.cpp,$(objdir)/%_s.o,$(SRCx)) +OBJsd = $(patsubst %.cpp,$(objdir)/%_sd.o,$(SRCx)) +OBJa = $(patsubst %.cpp,$(objdir)/%_a.o,$(SRCx)) +OBJad = $(patsubst %.cpp,$(objdir)/%_ad.o,$(SRCx)) +OBJsj = $(patsubst %.cpp,$(objdir)/%_sj.o,$(SRCx)) +OBJsjd = $(patsubst %.cpp,$(objdir)/%_sjd.o,$(SRCx)) + +# define object file rule (with the suffix) for each build + +# OBJ +$(objdir)/%.o: %.cpp astyle.h astyle_main.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSr) -c $< -o $@ + +# OBJd +$(objdir)/%_d.o: %.cpp astyle.h astyle_main.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSd) -c $< -o $@ + +# OBJs +$(objdir)/%_s.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSs) -c $< -o $@ + +# OBJsd +$(objdir)/%_sd.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSsd) -c $< -o $@ + +# OBJa +$(objdir)/%_a.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSa) -c $< -o $@ + +# OBJad +$(objdir)/%_ad.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSad) -c $< -o $@ + +# OBJsj +$(objdir)/%_sj.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSsj) -c $< -o $@ + +# OBJsjd +$(objdir)/%_sjd.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSsjd) -c $< -o $@ + +################################################## +# define build dependencies for each command + +release: astyle +astyle: $(OBJ) + @ mkdir -p $(bindir) + $(CXX) $(LDFLAGSr) -o $(bindir)/$@ $^ + @ echo + +debug: astyled +astyled: $(OBJd) + @ mkdir -p $(bindir) + $(CXX) $(LDFLAGSd) -o $(bindir)/$@ $^ + @ echo + +shared: libastyle.so +libastyle.so: $(OBJs) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSr) -Wl,-soname,libastyle.so.$(MAJORVER) -o $(bindir)/libastyle.so.$(SOLIBVER) $^ + @ echo + +shareddebug: libastyled.so +libastyled.so: $(OBJsd) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSd) -Wl,-soname,libastyled.so.$(MAJORVER) -o $(bindir)/libastyled.so.$(SOLIBVER) $^ + @ echo + +static: libastyle.a +libastyle.a: $(OBJa) + @ mkdir -p $(bindir) + ar crs $(bindir)/$@ $^ + @ echo + +staticdebug: libastyled.a +libastyled.a: $(OBJad) + @ mkdir -p $(bindir) + ar crs $(bindir)/$@ $^ + @ echo + +java: libastylej.so +libastylej.so: $(OBJsj) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSr) -Wl,-soname,libastylej.so.$(MAJORVER) -o $(bindir)/libastylej.so.$(SOLIBVER) $^ + @ echo + +javadebug: libastylejd.so +libastylejd.so: $(OBJsjd) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSr) -Wl,-soname,libastylejd.so.$(MAJORVER) -o $(bindir)/libastylejd.so.$(SOLIBVER) $^ + @ echo + +all: release debug shared shareddebug static staticdebug + +javaall: java javadebug + +clean: + rm -f $(objdir)/*.o $(bindir)/*astyle* + +cleanobj: + rm -f $(objdir)/*.o + +install: + $(INSTALL) -m 755 -d $(ipath) + @$(INSTALL) -m 755 $(bindir)/astyle $(ipath) + + @if [ -d $(SYSCONF_PATH)/html ]; then \ + rm -rf $(SYSCONF_PATH)/html; \ + fi + + $(INSTALL) -m 755 -d $(SYSCONF_PATH) + @mkdir -p $(SYSCONF_PATH)/html; + @for files in ../../doc/*.html ../../doc/*.css; \ + do \ + $(INSTALL) -m 644 $$files $(SYSCONF_PATH)/html; \ + done + +uninstall: + rm -f $(ipath)/astyle + rm -rf $(SYSCONF_PATH) diff --git a/astyle/build/intel/Makefile b/astyle/build/intel/Makefile new file mode 100755 index 0000000000000000000000000000000000000000..84eee05c7c3aabdedab3895012e9432feec2ab24 --- /dev/null +++ b/astyle/build/intel/Makefile @@ -0,0 +1,222 @@ +# Make file for Intel compiler on Linux or compatible OS + +# Before running "make" the COMPILER environment variables must be set. +# To set the environment variables "source" the compiler environment script: +# source /opt/intel/bin/compilervars.sh [ ia32 | intel64 ] +# Refer to the install instructions for details. +# If the environment variables are set, INTEL_LICENSE_FILE will be defined. +# NOTE: This does not work if 'sudo' is used, as in 'install' and 'uninstall'. +#ifndef INTEL_LICENSE_FILE +# $(error The compiler environment variables are not set) +#endif + +# list of source files for astyle +SRC = astyle_main.cpp \ + ASBeautifier.cpp \ + ASFormatter.cpp \ + ASEnhancer.cpp \ + ASLocalizer.cpp \ + ASResource.cpp + +# list of source files for libraries without ASLocalizer +SRCx = astyle_main.cpp \ + ASBeautifier.cpp \ + ASFormatter.cpp \ + ASEnhancer.cpp \ + ASResource.cpp + +# source directories +vpath %.cpp ../../src +vpath %.h ../../src + +# NOTE for java compiles the environment variable $JAVA_HOME must be set +# example: export JAVA_HOME=/usr/lib/jvm/java-6-sun-1.6.0.00 +ifndef JAVA_HOME + JAVA_HOME = /usr/lib/jvm/default-java +endif + +# set prefix if not defined on the command line +ifndef prefix + prefix=/usr +endif +SYSCONF_PATH=$(prefix)/share/doc/astyle + +# define macros +bindir = bin +objdir = obj +ipath=$(prefix)/bin +CBASEFLAGS = -w3 -Wall -fno-rtti -fno-exceptions -std=c++11 +JAVAINCS = -I$(JAVA_HOME)/include -I$(JAVA_HOME)/include/linux +CXX = icpc +INSTALL=install -o $(USER) -g $(USER) + +# Library's major version number -- Increment in case of incompatible API +# change. +MAJORVER = 3 +# Library's minor version number -- Increment when functionnality is added in a +# backward-compatible manner; reset to 0 when major number changes. +MINORVER = 0 +# Library's patch version number -- Increment in case of backward-compatible +# bug fixes or refactoring; reset to 0 when minor number changes. +PATCHVER = 0 +# Library's full version number. +SOLIBVER = $(MAJORVER).$(MINORVER).$(PATCHVER) + +################################################## + +# define compile options for each build +ifdef CFLAGS + CFLAGSr = -DNDEBUG $(CBASEFLAGS) $(CFLAGS) + CFLAGSd = -g $(CBASEFLAGS) $(CFLAGS) +else + CFLAGSr = -DNDEBUG -O3 $(CBASEFLAGS) + CFLAGSd = -g $(CBASEFLAGS) +endif +CFLAGSs = -DASTYLE_LIB -fPIC $(CFLAGSr) +CFLAGSsd = -DASTYLE_LIB -fPIC $(CFLAGSd) +CFLAGSa = -DASTYLE_LIB $(CFLAGSr) +CFLAGSad = -DASTYLE_LIB $(CFLAGSd) +CFLAGSsj = -DASTYLE_JNI -fPIC $(CFLAGSr) $(JAVAINCS) +CFLAGSsjd = -DASTYLE_JNI -fPIC $(CFLAGSd) $(JAVAINCS) + +# define link options +ifdef LDFLAGS + LDFLAGSr = $(LDFLAGS) + LDFLAGSd = $(LDFLAGS) +else + LDFLAGSr = -s + LDFLAGSd = +endif + +# object files are built from the source list $(SRC) +# a suffix is added for each build +OBJ = $(patsubst %.cpp,$(objdir)/%.o,$(SRC)) +OBJd = $(patsubst %.cpp,$(objdir)/%_d.o,$(SRC)) +OBJs = $(patsubst %.cpp,$(objdir)/%_s.o,$(SRCx)) +OBJsd = $(patsubst %.cpp,$(objdir)/%_sd.o,$(SRCx)) +OBJa = $(patsubst %.cpp,$(objdir)/%_a.o,$(SRCx)) +OBJad = $(patsubst %.cpp,$(objdir)/%_ad.o,$(SRCx)) +OBJsj = $(patsubst %.cpp,$(objdir)/%_sj.o,$(SRCx)) +OBJsjd = $(patsubst %.cpp,$(objdir)/%_sjd.o,$(SRCx)) + +# define object file rule (with the suffix) for each build + +# OBJ +$(objdir)/%.o: %.cpp astyle.h astyle_main.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSr) -c $< -o $@ + +# OBJd +$(objdir)/%_d.o: %.cpp astyle.h astyle_main.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSd) -c $< -o $@ + +# OBJs +$(objdir)/%_s.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSs) -c $< -o $@ + +# OBJsd +$(objdir)/%_sd.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSsd) -c $< -o $@ + +# OBJa +$(objdir)/%_a.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSa) -c $< -o $@ + +# OBJad +$(objdir)/%_ad.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSad) -c $< -o $@ + +# OBJsj +$(objdir)/%_sj.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSsj) -c $< -o $@ + +# OBJsjd +$(objdir)/%_sjd.o: %.cpp astyle.h + @ mkdir -p $(objdir) + $(CXX) $(CFLAGSsjd) -c $< -o $@ + +################################################## +# define build dependencies for each command + +release: astyle +astyle: $(OBJ) + @ mkdir -p $(bindir) + $(CXX) $(LDFLAGSr) -o $(bindir)/$@ $^ + @ echo + +debug: astyled +astyled: $(OBJd) + @ mkdir -p $(bindir) + $(CXX) $(LDFLAGSd) -o $(bindir)/$@ $^ + @ echo + +shared: libastyle.so +libastyle.so: $(OBJs) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSr) -Wl,-soname,libastyle.so.$(MAJORVER) -o $(bindir)/libastyle.so.$(SOLIBVER) $^ + @ echo + +shareddebug: libastyled.so +libastyled.so: $(OBJsd) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSd) -Wl,-soname,libastyled.so.$(MAJORVER) -o $(bindir)/libastyled.so.$(SOLIBVER) $^ + @ echo + +static: libastyle.a +libastyle.a: $(OBJa) + @ mkdir -p $(bindir) + ar crs $(bindir)/$@ $^ + @ echo + +staticdebug: libastyled.a +libastyled.a: $(OBJad) + @ mkdir -p $(bindir) + ar crs $(bindir)/$@ $^ + @ echo + +java: libastylej.so +libastylej.so: $(OBJsj) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSr) -Wl,-soname,libastylej.so.$(MAJORVER) -o $(bindir)/libastylej.so.$(SOLIBVER) $^ + @ echo + +javadebug: libastylejd.so +libastylejd.so: $(OBJsjd) + @ mkdir -p $(bindir) + $(CXX) -shared $(LDFLAGSr) -Wl,-soname,libastylejd.so.$(MAJORVER) -o $(bindir)/libastylejd.so.$(SOLIBVER) $^ + @ echo + +all: release debug shared shareddebug static staticdebug + +javaall: java javadebug + +clean: + rm -f $(objdir)/*.o $(bindir)/*astyle* + +cleanobj: + rm -f $(objdir)/*.o + +install: + $(INSTALL) -m 755 -d $(ipath) + @$(INSTALL) -m 755 $(bindir)/astyle $(ipath) + + @if [ -d $(SYSCONF_PATH)/html ]; then \ + rm -rf $(SYSCONF_PATH)/html; \ + fi + + $(INSTALL) -m 755 -d $(SYSCONF_PATH) + @mkdir -p $(SYSCONF_PATH)/html; + @for files in ../../doc/*.html ../../doc/*.css; \ + do \ + $(INSTALL) -m 644 $$files $(SYSCONF_PATH)/html; \ + done + +uninstall: + rm -f $(ipath)/astyle + rm -rf $(SYSCONF_PATH) diff --git a/astyle/doc/astyle.html b/astyle/doc/astyle.html new file mode 100755 index 0000000000000000000000000000000000000000..d3b656128d7d21fd0355aa412207f75deb4fd2b5 --- /dev/null +++ b/astyle/doc/astyle.html @@ -0,0 +1,2360 @@ +<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01//EN" "http://www.w3.org/TR/html4/strict.dtd"> + +<html lang="en" xmlns="http://www.w3.org/1999/xhtml"> + +<head> + <title>Artistic Style</title> + <meta http-equiv="Content-Language" content="en-us" /> + <meta http-equiv="Content-Type" content="text/html; charset=us-ascii" /> + <meta name="description" content="Artistic Style is a source code indenter, source code formatter, and source code beautifier + for the C, C++, C# and Java programming languages." /> + <meta name="keywords" content="artistic style, astyle, source code indenter, source code formatter, source code beautifier" /> + <link href="favicon.ico" rel="shortcut icon" type="image/x-icon" /> + <link href="styles.css" rel="stylesheet" type="text/css" /> + + <!-- the following styles are additions to styles.css --> + + <style type="text/css"> + hr { margin-left: -0.4in; } + /* the following styles are for formatting code samples */ + div.code { background: #D8D8FF; } + /* code */ + p.code { margin-left: 0.3in; } + code { color: navy; } + code.title { font-size: larger; font-weight: bold; } + /* spans */ + span.brace { color: red; } + span.comment { color: dimgray; font-style: italic; } + span.option { color: saddlebrown; font-weight: bold; } + </style> + +</head> + +<body> + + <h1>Artistic Style 3.0</h1> + + <h2> + A Free, Fast, and Small Automatic Formatter<br /> + for C, C++, C++/CLI, Objective‑C, C#, and Java Source Code + </h2> + + <h3 id="Contents">Contents</h3> + + <p class="contents1"> + <a class="contents" href="#_General_Information">General Information</a></p> + <p class="contents1"> + <a class="contents" href="#_Quick_Start">Quick Start</a></p> + <p class="contents1"> + <a class="contents" href="#_Usage">Usage</a></p> + <p class="contents1"> + <a class="contents" href="#_Options">Options</a></p> + <p class="contents1"> + <a class="contents" href="#_Options_File">Options File</a></p> + <p class="contents1"> + <a class="contents" href="#_Disable_Formatting">Disable Formatting</a></p> + <p class="contents1"> + <a class="contents" href="#_Basic_Brace_Styles">Basic Brace Styles</a></p> + <p class="contents1"> + <a class="contents" href="#_Brace_Style_Options">Brace Style Options</a></p> + <p class="contents2"> + <a class="contents" href="#_default_brace_style">default brace style</a> + <a class="contents" href="#_style=allman">style=allman</a> + <a class="contents" href="#_style=java">style=java</a> + <a class="contents" href="#_style=kr">style=kr</a> + <a class="contents" href="#_style=stroustrup">style=stroustrup</a> + <a class="contents" href="#_style=whitesmith">style=whitesmith</a> + <a class="contents" href="#_style=vtk">style=vtk</a> + <a class="contents" href="#_style=banner">style=banner</a> + <a class="contents" href="#_style=gnu">style=gnu</a> + <a class="contents" href="#_style=linux">style=linux</a> + <a class="contents" href="#_style=horstmann">style=horstmann</a> + <a class="contents" href="#_style=1tbs">style=1tbs</a> + <a class="contents" href="#_style=google">style=google</a> + <a class="contents" href="#_style=mozilla">style=mozilla</a> + <a class="contents" href="#_style=pico">style=pico</a> + <a class="contents" href="#_style=lisp">style=lisp</a> + </p> + <p class="contents1"> + <a class="contents" href="#_Tab_Options">Tab Options</a></p> + <p class="contents2"> + <a class="contents" href="#_default_indent">default indent</a> + <a class="contents" href="#_indent=spaces">indent=spaces</a> + <a class="contents" href="#_indent=tab">indent=tab</a> + <a class="contents" href="#_indent=force-tab">indent=force‑tab</a> + <a class="contents" href="#_indent=force-tab-x">--indent=force‑tab‑x</a> + </p> + <p class="contents1"> + <a class="contents" href="#_Brace_Modify_Options">Brace Modify Options</a></p> + <p class="contents2"> + <a class="contents" href="#_attach_namespaces">attach‑namespaces</a> + <a class="contents" href="#_attach_classes">attach‑classes</a> + <a class="contents" href="#_attach_inlines">attach‑inlines</a> + <a class="contents" href="#_attach-extern-c">attach‑extern‑c</a> + <a class="contents" href="#_attach-closing-while">attach‑closing‑while</a> + </p> + <p class="contents1"> + <a class="contents" href="#_Indentation_Options">Indentation Options</a></p> + <p class="contents2"> + <a class="contents" href="#_indent-classes">indent‑classes</a> + <a class="contents" href="#_indent-modifiers">indent‑modifiers</a> + <a class="contents" href="#_indent-switches">indent‑switches</a> + <a class="contents" href="#_indent-cases">indent‑cases</a> + <a class="contents" href="#_indent-namespaces">indent‑namespaces</a> + <a class="contents" href="#_indent-after-parens">indent‑after‑parens</a> + <a class="contents" href="#_indent-continuation">indent‑continuation</a> + <a class="contents" href="#_indent-labels">indent‑labels</a> + <a class="contents" href="#_indent-preproc-block">indent‑preproc‑block</a> + <a class="contents" href="#_indent-preproc-define">indent‑preproc‑define</a> + <a class="contents" href="#_indent-preproc-cond">indent‑preproc‑cond</a> + <a class="contents" href="#_indent-col1-comments">indent‑col1‑comments</a> + <a class="contents" href="#_min-conditional-indent">min‑conditional‑indent</a> + <a class="contents" href="#_max-continuation-indent">max‑continuation‑indent</a> + </p> + <p class="contents1"> + <a class="contents" href="#_Padding_Options">Padding Options</a></p> + <p class="contents2"> + <a class="contents" href="#_break-blocks">break‑blocks</a> + <a class="contents" href="#_break-blocks=all">break‑blocks=all</a> + <a class="contents" href="#_pad-oper">pad‑oper</a> + <a class="contents" href="#_pad-comma">pad‑comma</a> + <a class="contents" href="#_pad-paren">pad‑paren</a> + <a class="contents" href="#_pad-paren-out">pad‑paren‑out</a> + <a class="contents" href="#_pad-first-paren-out">pad‑first‑paren‑out</a> + <a class="contents" href="#_pad-paren-in">pad‑paren‑in</a> + <a class="contents" href="#_pad-header">pad‑header</a> + <a class="contents" href="#_unpad-paren">unpad‑paren</a> + <a class="contents" href="#_delete-empty-lines">delete‑empty‑lines</a> + <a class="contents" href="#_fill-empty-lines">fill‑empty‑lines</a> + <a class="contents" href="#_align-pointer">align‑pointer</a> + <a class="contents" href="#_align-reference">align‑reference</a> + </p> + <p class="contents1"> + <a class="contents" href="#_Formatting_Options">Formatting Options</a></p> + <p class="contents2"> + <a class="contents" href="#_break-closing-braces">break‑closing‑braces</a> + <a class="contents" href="#_break-elseifs">break‑elseifs</a> + <a class="contents" href="#_break-one-line-headers">break‑one‑line‑headers</a> + <a class="contents" href="#_add-braces">add‑braces</a> + <a class="contents" href="#_add-one-line-braces">add‑one‑line‑braces</a> + <a class="contents" href="#_remove-braces">remove‑braces</a> + <a class="contents" href="#_keep-one-line-blocks">keep‑one‑line‑blocks</a> + <a class="contents" href="#_keep-one-line-statements">keep‑one‑line‑statements</a> + <a class="contents" href="#_convert-tabs">convert‑tabs</a> + <a class="contents" href="#_close-templates">close‑templates</a> + <a class="contents" href="#_remove-comment-prefix">remove‑comment‑prefix</a> + <a class="contents" href="#_max-code-length">max‑code‑length</a> + <a class="contents" href="#_max-code-length">break‑after‑logical</a> + <a class="contents" href="#_mode">mode</a> + </p> + <p class="contents1"> + <a class="contents" href="#_Objective_C_Options">Objective‑C Options</a></p> + <p class="contents2"> + <a class="contents" href="#_pad-method-prefix">pad‑method‑prefix</a> + <a class="contents" href="#_unpad-method-prefix">unpad‑method‑prefix</a> + <a class="contents" href="#_pad-return-type">pad‑return‑type</a> + <a class="contents" href="#_unpad-return-type">unpad‑return‑type</a> + <a class="contents" href="#_pad-param-type">pad‑param‑type</a> + <a class="contents" href="#_unpad-param-type">unpad‑param‑type</a> + <a class="contents" href="#_align-method-colon">align‑method‑colon</a> + <a class="contents" href="#_pad-method-colon">pad‑method‑colon</a> + </p> + <p class="contents1"> + <a class="contents" href="#_Other_Options">Other Options</a> </p> + <p class="contents2"> + <a class="contents" href="#_suffix">suffix</a> <a class="contents" href="#_suffix=none">suffix=none</a> + <a class="contents" href="#_recursive">recursive</a> + <a class="contents" href="#_dry-run">dry-run</a> + <a class="contents" href="#_exclude">exclude</a> + <a class="contents" href="#_ignore-exclude-errors">ignore‑exclude‑errors</a> + <a class="contents" href="#_ignore-exclude-errors-x">ignore‑exclude‑errors‑x</a> + <a class="contents" href="#_errors-to-stdout">errors‑to‑stdout</a> + <a class="contents" href="#_preserve-date">preserve‑date</a> + <a class="contents" href="#_verbose">verbose</a> + <a class="contents" href="#_formatted">formatted</a> + <a class="contents" href="#_quiet">quiet</a> + <a class="contents" href="#_lineend">lineend</a> + </p> + <p class="contents1"> + <a class="contents" href="#_Command_Line_Only">Command Line Only</a></p> + <p class="contents2"> + <a class="contents" href="#_options=">options</a> + <a class="contents" href="#_options=none">options=none</a> + <a class="contents" href="#_ascii">ascii</a> + <a class="contents" href="#_version">version</a> + <a class="contents" href="#_help">help</a> + <a class="contents" href="#_html">html</a> + <a class="contents" href="#_html=">html=</a> + <a class="contents" href="#_stdin=">stdin=</a> + <a class="contents" href="#_stdout=">stdout=</a> + </p> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * General Information< * * * * * * * * * * * * --> + + <h3 id="_General_Information">General Information</h3> + + <h4>Line Endings</h4> + + <p> + Line endings in the formatted file will be the same as the input file. If there are mixed line endings the most + frequent occurrence will be used. There is also an option to specify or change the line endings.</p> + + <h4>File Type</h4> + + <p> + Artistic Style will determine the file type from the file extension. The extension ".java" indicates a Java file, + and ".cs" indicates a C# file. Everything else is a C type file (C, C++, C++/CLI, or Objective-C). If you are + using a non-standard file extension for Java or C#, use one of the --mode= options.</p> + + <h4>Wildcards and Recursion</h4> + + <p> + Artistic Style can process directories recursively. Wildcards (such as "*.cpp" or "*.c??") are processed internally. + If a shell is used, it should pass the wildcards to Artistic Style instead of resolving them first. For Linux + use double quotes around paths whose file name contains wildcards. For Windows use double quotes around paths + whose file name contains spaces. The <a href="#_recursive">recursive</a> option in the + <a href="#_Other_Options">Other Options</a> section contains information on recursive processing.</p> + + <h4>File Names</h4> + + <p> + When a file is formatted, the newly indented file retains the original file name. A copy of the original file + is created with an <strong>.orig</strong> appended to the original file name. (This can be set to + a different string by the option --suffix=, or suppressed altogether by the options -n + or --suffix=none). Thus, after indenting <em>SourceFile.cpp</em> the indented file will + be named <em>SourceFile.cpp</em>, while the original pre-indented file will be renamed to + <em>SourceFile.cpp.orig</em>.</p> + + <h4>Internationalization</h4> + + <p> + Artistic Style has been internationalized to process files and directories in any language.</p> + <p> + It has also been translated into several languages. The translation to use is determined by the User Locale + for Windows and the LANG environment variable for other systems. The translation will be done automatically from + these settings. If no translation is available it will default to English. There is an "ascii" option to use English + instead of the system language.</p> + <p> + The source code for the translations is at the end of ASLocalizer.cpp in the form of an English‑Translation + pair. If you make corrections to a translation, send the source as a bug report and it will be included in the + next release.</p> + <p> + To add a new language, add a new translation class to ASLocalizer.h. Add the English‑Translation pair to + the constructor in ASLocalizer.cpp. Update the WinLangCode array and add the language code to the function setTranslationClass(). + The ASLocalizer.cpp program contains comments that give web pages for obtaining the LCIDs and language codes. + Send the source code as a bug report and it will be included in the next release.</p> + + <h4>Other Considerations</h4> + + <p> + The names of special characters used in programming vary by region. The terminology used by Artistic Style, + followed by other common names, is<strong>:</strong></p> + <blockquote> + braces or curly braces { } ‑ also called brackets, or curly brackets.<br /> + parens or round brackets ( ) ‑ also called parentheses, brackets, circle brackets, or soft brackets.<br /> + square brackets [ ] ‑ also called block parens, brackets, closed brackets, or hard brackets.<br /> + angle brackets < > ‑ also called brackets, pointy brackets, triangular brackets, diamond brackets, tuples, + or chevrons. + </blockquote> + <p> + Visual Studio, and possibly other development environments, has extensions that will align assignment operators + across multiple lines. There is an extension named "Code alignment" that will align the code on other items as + well. Formatting with these options and extensions can be used with Artistic Style. The space padding will be + maintained and the alignment will be preserved. </p> + <p> + Artistic Style can format standard class library statements such as Open GL, wxWidgets, Qt, and MFC.</p> + <p> + Embedded assembler language is formatted correctly. This includes extended assembly and Microsoft specific assembler + lines and blocks.</p> + <p> + Artistic Style can format embedded SQL statements. The SQL formatting will be maintained as long as the standard + hanging indent format is used. If the "exec sql" statement is indented more than the following statements, the + SQL will be aligned in a single column.</p> + <p> + Unicode files encoded as UTF‑16, both big and little endian, will be formatted. The files must begin with + a byte order mark (BOM) to be recognized. Files encoded as UTF‑32 will be rejected. Some compilers do not + support these encodings. These files can be converted to UTF‑8 encoding with the program "iconv". There + are Linux and Windows versions available (the Windows version does not seem to work for all encodings). Visual + Studio can convert the files from the "File > Advanced Save Options" menu. There are other development environments + and text editors, such as SciTE, that can convert files to UTF‑8.</p> + <p> + Embedded statements that are multiple-line and are NOT in a C-type format, such as Python, are usually mal-formatted + (a C-type format has blocks enclosed by braces and statements terminated by a semi-colon). Macros that define + functions may cause the following code to be mal-formatted because the macro is missing the braces and semi-colons + from the definition. If you have source code with these types of statements, exclude them with the + <a href="#_exclude">exclude=####</a> option described in the <a href="#_Other_Options">Other Options</a> + section.</p> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * * * Quick Start * * * * * * * * * * * * * * --> + + <h3 id="_Quick_Start">Quick Start</h3> + + <p> + If you have never used Artistic Style, there are several of ways to get started.</p> + <p> + One is to run it with no options at all. This will use the <a href="#_default_brace_style">default brace + style</a>, 4 spaces per indent, and no formatting changes. This will break the braces for one + line blocks and will break one line statements. To change this, use the option <a href="#_keep-one-line-blocks">keep-one-line-blocks</a> + and/or <a href="#_keep-one-line-statements">keep-one-line-statements</a> described in the + <a href="#_Formatting_Options">Formatting Options</a> section.</p> + <p> + Another way is to use one of the brace styles described in the <a href="#_Brace_Style_Options">Brace Style + Options</a> section. Select one with a brace formatting style you like. If no indentation option is set, + the default option of 4 spaces will be used. These options also break one line blocks and one line statements + as described above.</p> + <p> + A third option is to use an options file from the "file" folder. If there is a coding style you want + to duplicate, input the appropriate <a href="#_Options_File">options file</a>. Use the option + <a href="#_options=">options=####</a> to specify the file to use. It must contain a path for the file, including + the file name. </p> + <p> + Once you are familiar with the options you can customize the format to your personal preference.</p> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * * * * Usage * * * * * * * * * * * * * * * --> + + <h3 id="_Usage">Usage</h3> + + <p> + Artistic style is a console program that receives information from the command line.</p> + <div class="code"> + <p class="code"> + Command line format:</p> + <pre>astyle [OPTIONS] <em>SourceFile1 SourceFile2 SourceFile3 [ . . . ]</em></pre> + </div> + <p> + The square brackets [ ] indicate that more than one option or more than one file name can be entered. They are + NOT actually included in the command. For the options format refer to the following Options section.</p> + <div class="code"> + <p class="code"> + Example to format a single file:</p> + <pre>astyle --style=allman /home/user/project/foo.cpp +</pre> + <p class="code"> + Example to format all .cpp and .h files recursively:</p> + <pre>astyle --style=allman --recursive /home/user/project/*.cpp /home/user/project/*.h +</pre> + </div> + <p> + The < and > characters may be used to redirect the files into standard input (stdin) and out of standard output + (stdout) - don't forget them! With this option only one file at a time can be formatted. Wildcards are not + recognized, there are no console messages, and a backup is not created. On Windows the output will always have + Windows line ends. The options "stdin=" and "stdout=" can be used instead of redirection.</p> + <div class="code"> + <p class="code"> + Example of redirection option to format a single file and change the name:</p> + <pre>astyle --style=allman < <em>OriginalSourceFile</em> > <em>BeautifiedSourceFile</em> +</pre> + </div> + <div class="code"> + <p class="code"> + The redirection option may be used to display the formatted file without updating:</p> + <pre>astyle --style=allman < <em>OriginalSourceFile</em> | less +</pre> + </div> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * * * * Options * * * * * * * * * * * * * * * --> + + <h3 id="_Options">Options</h3> + + <p> + Not specifying any options will result in the <a href="#_default_brace_style">default brace style</a>, + 4 spaces per indent, and no formatting changes.</p> + <p> + Options may be written in two different ways.</p> + + <h4>Long options</h4> + + <p> + These options start with '<strong>--</strong>', and must be written one at a time.<br /> + (Example: '--style=allman --indent=spaces=4')</p> + + <h4>Short Options</h4> + + <p> + These options start with a single '<strong>-</strong>', and may be concatenated together.<br /> + (Example: '-bps4' is the same as writing '-b -p -s4'.)</p> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * * * Options File * * * * * * * * * * * * * * --> + + <h3 id="_Options_File">Options File</h3> + + <p> + An OPTIONAL, default options file may be used to supplement or replace the command line options. </p> + <ul> + <li>The command line options have precedence. If there is a conflict between a command line option and an option in + the default options file, the command line option will be used. + </li> + <li>Artistic Style looks for this file in the following locations (in order): + <ol> + <li>the file indicated by the --options= command line option;</li> + <li>the file and directory indicated by the environment variable ARTISTIC_STYLE_OPTIONS (if it exists);</li> + <li>the file named .astylerc in the directory pointed to by the HOME environment variable (e.g. "$HOME/.astylerc" + on Linux); + </li> + <li>the file named astylerc in the directory pointed to by the USERPROFILE environment variable (e.g. "%USERPROFILE%\astylerc" + on Windows). + </li> + </ol> + </li> + <li>This option file lookup can be disabled by specifying --options=none on the command line.</li> + <li>Options may be set apart by new-lines, tabs, commas, or spaces.</li> + <li>Long options in the options file may be written without the preceding '--'.</li> + <li>Lines within the options file that begin with '#' are considered line-comments.</li> + </ul> + <p> + Example of a default options file:</p> + <div class="code"> + <pre><span class="comment"># this line is a comment</span> +--style=allman <span class="comment"># this is a line-end comment</span> +<span class="comment"># long options can be written without the preceding '--'</span> +indent-switches <span class="comment"># cannot do this on the command line</span> +<span class="comment"># short options must have the preceding '-'</span> +-t -p +<span class="comment"># short options can be concatenated together</span> +-M60Ucv</pre> + </div> + <p> + </p> + + <hr /> + + <!-- * * * * * * * * * * * * * Disable Formatting * * * * * * * * * * * * * --> + + <h3 id="_Disable_Formatting">Disable Formatting</h3> + + <p> + Formatting and indenting can be disabled with comment tags inserted in the source code.</p> + + <h4>Disable Block</h4> + + <p> + Blocks of code can be disabled using "off" and "on" tags. The tags are included in the source + file as comments. The comment may be a C comment (/* ... */) or a C++ line comment (//). The tag must be included + in a single line comment. If the comment exceeds one line the indent tag will be ignored. Additional information + can be included with the tag.</p> + <p> + The beginning tag is "*INDENT-OFF*" and the ending tag is "*INDENT-ON*". + They may be used anywhere in the program with the condition that parsing is partially disabled between the + tags. Disabling partial statements may result in incorrect formatting after the ending tag. If this happens expand + the tags to include additional code.</p> + <div class="code"> + <p class="code"> + The following retains the format of a preprocessor define:</p> + <pre><span class="comment">// *INDENT-OFF*</span> +#define FOO_DECLARE_int32_(name) \ + FOO_API_ extern ::Int32 FOO_FLAG(name) +<span class="comment">// *INDENT-ON*</span></pre> + </div> + + <h4>Disable Line</h4> + + <p> + Artistic Style cannot always determine the usage of symbols with more than one meaning. For example an asterisk + (*) can be multiplication, a pointer, or a pointer dereference. The "&" and "&&" + symbols are a similar + problem.</p> + <p> + If a symbol is being padded incorrectly, padding it manually may fix the problem. If it is still being + padded incorrectly, then disabling the formatting may be necessary. To avoid having to use the "disable block" + tags above, a single line disable is available.</p> + <p> + A line-end comment tag "*NOPAD*" will disable the "pad-oper", "align-pointer", and + "align-reference" options. Parsing does NOT stop and all other formatting will be applied to the line. + The tag applies to the one line only.</p> + <div class="code"> + <p class="code"> + The following prevents the operator padding from changing:</p> + <pre>size_t foo = (unsigned int) -1; <span class="comment">// *NOPAD*</span></pre> + </div> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * Basic Brace Styles * * * * * * * * * * * * --> + + <h3 id="_Basic_Brace_Styles">Basic Brace Styles</h3> + + <p> + There are three basic brace styles.<br /> + Attached – The braces are attached to the end of + the last line of the previous block. (Java).<br /> + Broken – The braces are broken from the previous + block. (Allman).<br /> + Linux – The braces are attached except for the opening brace of a function, class, or namespace (K&R, + Linux).</p> + + <p> + Other brace styles are variations of these. Some will use variations on the placement of class, namespace, + or other braces. (Stroustrup, Google, One True Brace, Lisp). Others will indent the braces (Whitesmith, VTK, + Banner, and GNU). Still others will use run-in braces where the following statement is on the same line as the + brace (Horstmann and Pico).</p> + <p> + There are technical arguments for selecting one style over another. But the usual reason comes down to + personal preference. Some like broken braces with vertical whitespace that makes the code easy to read. + Others like attached braces with code that is more compact. Sometimes programmers just want a change. It is + easier to select a preference if you can see an entire file formatted in a certain brace style. With Artistic + Style you can easily modify source code to suit your + preference.</p> + + <p> + </p> + <hr /> + + + <!-- * * * * * * * * * * * * Brace Style Options * * * * * * * * * * * * --> + + <h3 id="_Brace_Style_Options">Brace Style Options</h3> + + <p> + Brace Style options define the brace style to use. All options default to 4 spaces per indent, indented with + spaces. By default, none of the styles indent namespaces. Other indentations are indicated in the individual style + description. All options will break the braces for one line blocks and will break one line statements. To change + this, use the option <a href="#_keep-one-line-blocks">keep-one-line-blocks</a> and/or <a href="#_keep-one-line-statements"> + keep-one-line-statements</a> described in the <a href="#_Formatting_Options">Formatting Options</a> + section.</p> + <p> + </p> + <p id="_default_brace_style"> + <code class="title">default brace style</code><br /> + If no brace style is requested, the default brace style will be used. The opening braces are not changed + and the closing braces will be broken from the preceding line. There are a few exceptions to this.</p> + <p> + </p> + <p id="_style=allman"> + <code class="title">--style=allman / --style=bsd / --style=break / -A1</code><br /> + Allman style uses broken braces.</p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> + if (isBar) + <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> + else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=java"> + <code class="title">--style=java / --style=attach / -A2</code><br /> + Java style uses attached braces.</p> + <div class="code"> + <pre>int Foo(bool isBar) <span class="brace">{</span> + if (isBar) <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=kr"> + <code class="title">--style=kr / --style=k&r / --style=k/r / -A3</code><br /> + Kernighan & Ritchie style uses linux braces. Opening braces are broken from namespaces, classes, and function + definitions. The braces are attached to everything else, including arrays, structs, enums, and statements within + a function.</p> + <p> + Using the k&r option may cause problems because of the &. This can be resolved by enclosing the k&r + in quotes (e.g. ‑‑style="k&r") or by using one of the alternates ‑‑style=kr or + ‑‑style=k/r.</p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> + if (isBar) <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=stroustrup"> + <code class="title">--style=stroustrup / -A4</code><br /> + Stroustrup style uses linux braces with closing headers broken from closing braces + (e.g. ‑‑break‑closing‑headers). Opening braces are broken from function definitions only. + The opening braces are attached to everything else, including namespaces, classes, arrays, structs, enums, and + statements within a function. This style frequently is used with "attach‑closing‑while", + tabbed indents, and an indent of 5 spaces per tab.</p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> + if (isBar) <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> + else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=whitesmith"> + <code class="title">--style=whitesmith / -A5</code><br /> + Whitesmith style uses broken, indented braces. Switch blocks and class blocks are indented to prevent a 'hanging + indent' with the following case statements and C++ class modifiers (public, private, protected). </p> + <div class="code"> + <pre>int Foo(bool isBar) + <span class="brace">{</span> + if (isBar) + <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> + else + return 0; + <span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=vtk"> + <code class="title">--style=vtk / -A15</code><br /> + VTK (Visualization Toolkit) style uses broken, indented braces, except for the opening brace. Switch blocks + are indented to prevent a 'hanging indent' with following case statements. </p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> + if (isBar) + <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> + else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=banner"> + <code class="title">--style=banner / -A6</code><br /> + Banner style uses attached, indented braces. Switch blocks and class blocks are indented to prevent a 'hanging + indent' with following case statements and C++ class modifiers (public, private, protected). </p> + <div class="code"> + <pre>int Foo(bool isBar) <span class="brace">{</span> + if (isBar) <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> + else + return 0; + <span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=gnu"> + <code class="title">--style=gnu / -A7</code><br /> + GNU style uses broken braces and indented blocks. Extra indentation is added to blocks <strong>within a + function</strong> only. Other braces and blocks are broken, but NOT indented. This style frequently is + used with an indent of 2 spaces.</p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> + if (isBar) + <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> + else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=linux"> + <code class="title">--style=linux / --style=knf / -A8</code><br /> + Linux style uses linux braces. Opening braces are broken from namespace, class, and function definitions. + The braces are attached to everything else, including arrays, structs, enums, and statements within a function. + The <strong>minimum conditional indent</strong> is one-half indent. If you want a different minimum conditional + indent, use the K&R style instead. This style works best with a large indent. It frequently is used with + an indent of 8 spaces.</p> + <p> + Also known as Kernel Normal Form (KNF) style, this is the style used in the Linux + BSD kernel.</p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> + if (isFoo) <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=horstmann"> + <code class="title">--style=horstmann / --style=run-in / -A9</code><br /> + Horstmann style uses broken braces and run-in statements. Switches are indented to allow a run-in to the opening + switch block. This style frequently is used with an indent of 3 spaces.</p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> if (isBar) + <span class="brace">{</span> bar(); + return 1; + <span class="brace">}</span> + else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=1tbs"> + <code class="title">--style=1tbs / --style=otbs / -A10</code><br /> + "One True Brace Style" uses linux braces and adds braces to unbraced one line conditional statements. Opening + braces are broken from namespaces, classes, and function definitions. The braces are attached to everything + else, including arrays, structs, enums, and statements within a function. </p> + <p> + In the following example, braces have been added to the "return 0;" statement. The option + ‑‑add‑one‑line‑braces can also be used with this style.</p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> + if (isFoo) <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> else <span class="brace">{</span> + return 0; + <span class="brace">}</span> +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=google"> + <code class="title">--style=google / -A14</code><br /> + Google style uses attached braces and indented class access modifiers. See the indent-modifiers + option for an example of the indented modifiers format. This is not actually a unique brace style, but + is Java style with a non-brace variation. This style frequently is used with an indent of 2 spaces.</p> + <div class="code"> + <pre>int Foo(bool isBar) <span class="brace">{</span> + if (isBar) <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=mozilla"> + <code class="title">--style=mozilla / -A16</code><br /> + Mozilla style uses linux braces. Opening braces are broken from classes, structs, enums, and function + definitions. The braces are attached to everything else, including namespaces, arrays, and statements + within a function. This style frequently is used with an indent of 2 spaces.</p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> + if (isBar) <span class="brace">{</span> + bar(); + return 1; + <span class="brace">}</span> else + return 0; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=pico"> + <code class="title">--style=pico / -A11</code><br /> + Pico style uses broken braces and run-in statements with attached closing braces. The closing brace is attached + to the last line in the block. Switches are indented to allow a run-in to the opening switch block. The style + implies keep-one-line-blocks and keep-one-line-statements. If add-braces is used they will be added as one-line + braces. This style frequently is used with an indent of 2 spaces.</p> + <div class="code"> + <pre>int Foo(bool isBar) +<span class="brace">{</span> if (isBar) + <span class="brace">{</span> bar(); + return 1; <span class="brace">}</span> + else + return 0; <span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_style=lisp"> + <code class="title">--style=lisp / --style=python / -A12</code><br /> + Lisp style uses attached opening and closing braces. The closing brace is attached to the last line in the + block. The style implies keep-one-line-statements, but NOT keep-one-line-blocks. This style does not support one-line + braces. If add-one-line-braces is used they will be added as multiple-line braces.</p> + <div class="code"> + <pre>int Foo(bool isBar) <span class="brace">{</span> + if (isBar) <span class="brace">{ +</span> bar() + return 1; <span class="brace">} + </span> else + return 0; <span class="brace">}</span> +</pre> + </div> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * * * * Tab Options * * * * * * * * * * * * * * * --> + + <h3 id="_Tab_Options">Tab Options</h3> + + <p> + The following examples show whitespace characters. A space is indicated with a <strong>.</strong> (dot), a tab + is indicated by a > (greater than).</p> + <p id="_default_indent"> + <code class="title">default indent</code><br /> + If no indentation option is set, the default option of 4 spaces will be used (e.g. -s<span class="option">4</span> + --indent=spaces=<span class="option">4</span>).</p> + <div class="code"> + <p class="code"> + with default values:</p> + <pre>void Foo() <span class="brace">{</span> +....if (isBar1 +............&& isBar2) <span class="comment">// indent of this line can be changed with min-conditional-indent</span> +........bar(); +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_indent=spaces"> + <code class="title">--indent=spaces / --indent=spaces=<span class="option">#</span> / -s<span class="option">#</span></code><br /> + Indent using # <strong>spaces</strong> per indent (e.g. -s<span class="option">3</span> --indent=spaces=<span + class="option">3</span>). # must be between 2 and 20. Not specifying # will result in a default of + 4 spaces per indent.</p> + <div class="code"> + <p class="code"> + with indent=spaces=3</p> + <pre>void Foo() <span class="brace">{</span> +...if (isBar1 +.........&& isBar2) <span class="comment">// indent of this line can be changed with min-conditional-indent</span> +......bar(); +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_indent=tab"> + <code class="title">--indent=tab / --indent=tab=<span class="option">#</span> / -t / -t<span class="option">#</span></code><br /> + Indent using <strong>tabs for indentation, and spaces for continuation line alignment</strong>. This ensures that + the code is displayed correctly regardless of the viewer’s tab size. Treat each indent as # spaces + (e.g. -t<span class="option">6</span> / --indent=tab=<span class="option">6</span>). + # must be between 2 and 20. If no # is set, treats indents as 4 spaces.</p> + <div class="code"> + <p class="code"> + with indent=tab:</p> + <pre>void Foo() <span class="brace">{</span> +> if (isBar1 +> ........&& isBar2) <span class="comment">// indent of this line can be changed with min-conditional-indent</span> +> > bar(); +<span class="brace">}</span> +</pre> + <p class="code"> + with style=linux, indent=tab=8:</p> + <pre>void Foo() +<span class="brace">{</span> +> if (isBar1 +> ....&& isBar2) <span class="comment">// indent of this line can NOT be changed with style=linux</span> +> > bar(); +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_indent=force-tab"> + <code class="title">--indent=force-tab / --indent=force-tab=<span class="option">#</span> / -T / -T<span class="option">#</span></code><br /> + Indent using <strong>all tab</strong> characters, if possible. If a continuation line is not an even number of + tabs, spaces will be added at the end. Treat each tab as # spaces (e.g. -T<span class="option">6</span> + / --indent=<span lang="en-us">force-</span>tab=<span class="option">6</span>). # must be between + 2 and 20. If no # is set, treats tabs as 4 spaces.</p> + <div class="code"> + <p class="code"> + with indent=force-tab:</p> + <pre>void Foo() <span class="brace">{</span> +> if (isBar1 +> > > && isBar2) <span class="comment">// indent of this line can be changed with min-conditional-indent</span> +> > bar(); +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_indent=force-tab-x"> + <code class="title">--indent=force-tab-x / --indent=force-tab-x=<span class="option">#</span> / -xT / -xT<span + class="option">#</span> + </code><br /> + This force-tab option allows the tab length to be set to a length that is different than the indent length. This + may cause the indentation to be <strong>a mix of both tabs and spaces.</strong> Tabs will be used to indent, if + possible. If a tab indent cannot be used, spaces will be used instead.</p> + <p> + This option sets the <strong>tab length.</strong> Treat each tab as # spaces (e.g. -xT<span class="option">6</span> + / --indent=<span lang="en-us">force-</span>tab-x=<span class="option">6</span>. # must be between + 2 and 20. If no # is set, treats tabs as 8 spaces. To change the <strong>indent length</strong> from the default + of 4 spaces the option "indent=force-tab" must also be used.</p> + <div class="code"> + <p class="code"> + with indent=force-tab-x (default tab length of 8 and default indent length of 4):</p> + <pre>void Foo() <span class="brace">{</span> +....if (isBar1 +> ....&& isBar2) <span class="comment">// indent of this line can be changed with min-conditional-indent</span> +> bar(); +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * Brace Modify Options * * * * * * * * * * * * --> + + <h3 id="_Brace_Modify_Options">Brace Modify Options</h3> + + <p id="_attach_namespaces"> + <code class="title">--attach-namespaces / -xn</code><br /> + Attach braces to a namespace statement. This is done regardless of the brace style being used. + It will also attach braces to CORBA IDL module statements.</p> + <div class="code"> + <p class="code"> + the brace is always attached to a namespace statement:</p> + <pre>namespace FooName <span class="brace">{</span> +... +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_attach_classes"> + <code class="title">--attach-classes / -xc</code><br /> + Attach braces to a class statement. This is done regardless of the brace style being used.</p> + <div class="code"> + <p class="code"> + the brace is always attached to a class statement:</p> + <pre>class FooClass <span class="brace">{</span> +... +<span class="brace">}</span>; +</pre> + </div> + <p> + </p> + <p id="_attach_inlines"> + <code class="title">--attach-inlines / -xl</code><br /> + Attach braces to class and struct inline function definitions. This option has precedence for all + styles except Horstmann and Pico (run-in styles). It is effective for C++ files only.</p> + <div class="code"> + <p class="code"> + all braces are attached to class and struct inline method definitions:</p> + <pre>class FooClass +<span class="brace">{</span> + void Foo() <span class="brace">{</span> + ... +<span class="brace"> }</span> +<span class="brace">}</span>; +</pre> + </div> + <p> + </p> + <p id="_attach-extern-c"> + <code class="title">--attach-extern-c / -xk</code><br /> + Attach braces to a braced extern "C" statement. This is done regardless of the brace style being used. + This option is effective for C++ files only.</p> + <p> + An extern "C" statement that is part of a function definition is formatted according to the requested brace + style. Braced extern "C" statements are unaffected by the brace style and this option is the only way to + change them.</p> + <div class="code"> + <p class="code"> + this option attaches braces to a braced extern "C" statement:</p> + <pre>#ifdef __cplusplus +extern "C" <span class="brace">{</span> +#endif +</pre> + <p class="code"> + but function definitions are formatted according to the requested brace style:</p> + <pre>extern "C" EXPORT void STDCALL Foo() +<span class="brace">{}</span> +</pre> + </div> + <p> + </p> + <p id="_attach-closing-while"> + <code class="title">--attach-closing-while / -xV</code><br /> + Attach the closing 'while' of a 'do-while' statement to the closing brace. This has precedence over both + the brace style and the break closing braces option.</p> + <div class="code"> + <pre>do +<span class="brace">{</span> + bar(); + ++x; +<span class="brace">}</span> +while x == 1; +</pre> + <p class="code"> + becomes:</p> + <pre>do +<span class="brace">{</span> + bar(); + ++x; +<span class="brace">}</span> while x == 1; +</pre> + </div> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * * Indentation Options * * * * * * * * * * * * * --> + + <h3 id="_Indentation_Options">Indentation Options</h3> + + <p id="_indent-classes"> + <code class="title">--indent-classes / -C</code><br /> + Indent 'class' and 'struct' blocks so that the entire block is indented. The struct + blocks are indented only if an access modifier, 'public:', 'protected:' or 'private:', + is declared somewhere in the struct. This option is effective for C++ files only.</p> + <div class="code"> + <pre>class Foo +<span class="brace">{</span> +public: + Foo(); + virtual ~Foo(); +<span class="brace">}</span>; +</pre> + <p class="code"> + becomes:</p> + <pre>class Foo +<span class="brace">{</span> + public: + Foo(); + virtual ~Foo(); +<span class="brace">}</span>; +</pre> + </div> + <p> + </p> + <p id="_indent-modifiers"> + <code class="title">--indent-modifiers / -xG</code><br /> + Indent 'class ' and 'struct' access modifiers, 'public:', 'protected:' + and 'private:', one half indent. The rest of the class is not indented. This option is effective + for C++ files only. If used with indent‑classes this option will be ignored.</p> + <div class="code"> + <pre>class Foo +<span class="brace">{</span> +public: + Foo(); + virtual ~Foo(); +<span class="brace">}</span>; +</pre> + <p class="code"> + becomes:</p> + <pre>class Foo +<span class="brace">{</span> + public: + Foo(); + virtual ~Foo(); +<span class="brace">}</span>; +</pre> + </div> + <p> + </p> + <p id="_indent-switches"> + <code class="title">--indent-switches / -S</code><br /> + Indent 'switch' blocks so that the 'case X:' statements are indented in the switch block. The entire + case block is indented.</p> + <div class="code"> + <pre>switch (foo) +<span class="brace">{</span> +case 1: + a += 1; + break; + +case 2: +<span class="brace">{</span> + a += 2; + break; +<span class="brace">}</span> +<span class="brace">}</span> +</pre> + <p class="code"> + becomes:</p> + <pre>switch (foo) +<span class="brace">{</span> + case 1: + a += 1; + break; + + case 2: + <span class="brace">{</span> + a += 2; + break; + <span class="brace">}</span> +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_indent-cases"> + <code class="title">--indent-cases / -K</code><br /> + Indent '<code>case X:</code>' blocks from the '<code>case X:</code>' headers. Case statements not enclosed in + blocks are NOT indented.</p> + <div class="code"> + <pre>switch (foo) +<span class="brace">{</span> + case 1: + a += 1; + break; + + case 2: + <span class="brace">{</span> + a += 2; + break; + <span class="brace">}</span> +<span class="brace">}</span> +</pre> + <p class="code"> + becomes:</p> + <pre>switch (foo) +<span class="brace">{</span> + case 1: + a += 1; + break; + + case 2: + <span class="brace">{</span> + a += 2; + break; + <span class="brace">}</span> +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_indent-namespaces"> + <code class="title">--indent-namespaces / -N</code><br /> + Add extra indentation to namespace blocks. This option has no effect on Java files. It + will also indent CORBA IDL module statements.</p> + <div class="code"> + <pre>namespace foospace +<span class="brace">{</span> +class Foo +<span class="brace">{</span> + public: + Foo(); + virtual ~Foo(); +<span class="brace">}</span>; +<span class="brace">}</span> +</pre> + <p class="code"> + becomes:</p> + <pre>namespace foospace +<span class="brace">{</span> + class Foo + <span class="brace">{</span> + public: + Foo(); + virtual ~Foo(); + <span class="brace">}</span>; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_indent-after-parens"> + <code class="title">--indent-after-parens / -xU</code><br /> + Indent, instead of align, continuation lines following lines that contain an opening paren '(' or an assignment + '='. This includes function definitions and declarations and return statements. The indentation can be modified + by using the following indent-continuation option. This option may be preferred for editors displaying proportional + fonts.</p> + <div class="code"> + <pre>void Foo(bool bar1, + bool bar2) +<span class="brace">{</span> + isLongFunction(bar1, + bar2); + + isLongVariable = foo1 + || foo2; +<span class="brace">}</span> +</pre> + <p class="code"> + becomes:</p> + <pre>void Foo(bool bar1, + bool bar2) +<span class="brace">{</span> + isLongFunction(bar1, + bar2); + + isLongVariable = foo1 + || foo2; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_indent-continuation"> + <code class="title">--indent-continuation=<span class="option">#</span> / -xt<span class="option">#</span></code><br /> + Set the continuation indent for a line that ends with an opening paren '(' or an assignment '='. This includes + function definitions and declarations. It will also modify the previous indent-after-paren option. The value for + <span class="option">#</span> indicates a <strong>number of indents</strong>. The valid values are the integer + values from <strong>0 thru 4</strong>. If this option is not used, the default value of <strong>1</strong> is + used. </p> + <div class="code"> + <pre>isLongVariable = + foo1 || + foo2; + +isLongFunction( + bar1, + bar2); +</pre> + <p class="code"> + becomes (with indent-continuation=3):</p> + <pre>isLongVariable = + foo1 || + foo2; + +isLongFunction( + bar1, + bar2); +</pre> + </div> + <p> + </p> + <p id="_indent-labels"> + <code class="title">--indent-labels / -L</code><br /> + Add extra indentation to labels so they appear 1 indent less than the current indentation, rather than being flushed + to the left (the default).</p> + <div class="code"> + <pre>void Foo() <span class="brace">{</span> + while (isFoo) <span class="brace">{</span> + if (isFoo) + goto error; + ... +error: + ... + <span class="brace">}</span> +<span class="brace">}</span> +</pre> + <p class="code"> + becomes (with indented 'error:'):</p> + <pre>void Foo() <span class="brace">{</span> + while (isFoo) <span class="brace">{</span> + if (isFoo) + goto error; + ... + error: + ... + <span class="brace">}</span> +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + + <p id="_indent-preproc-block"> + <code class="title">--indent-preproc-block / -xW</code><br /> + Indent preprocessor blocks at brace level zero and immediately within a namespace. There are restrictions on + what will be indented. Blocks within methods, classes, arrays, etc., will not be indented. Blocks containing braces + or multi-line define statements will not be indented. Without this option the preprocessor block is not + indented.</p> + <div class="code"> + <pre>#ifdef _WIN32 +#include <windows.h> +#ifndef NO_EXPORT +#define EXPORT +#endif +#endif +</pre> + <p class="code"> + becomes:</p> + <pre>#ifdef _WIN32 + #include <windows.h> + #ifndef NO_EXPORT + #define EXPORT + #endif +#endif +</pre> + </div> + <p> + </p> + <p id="_indent-preproc-define"> + <code class="title">--indent-preproc-define / -w</code><br /> + Indent multi-line preprocessor definitions ending with a backslash. Should be used with --convert-tabs for proper + results. Does a pretty good job, but cannot perform miracles in obfuscated preprocessor definitions. Without this + option the preprocessor statements remain unchanged.</p> + <div class="code"> + <pre>#define Is_Bar(arg,a,b) \ +(Is_Foo((arg), (a)) \ +|| Is_Foo((arg), (b))) +</pre> + <p class="code"> + becomes:</p> + <pre>#define Is_Bar(arg,a,b) \ + (Is_Foo((arg), (a)) \ + || Is_Foo((arg), (b))) +</pre> + </div> + <p> + </p> + <p id="_indent-preproc-cond"> + <code class="title">--indent-preproc-cond / -xw</code><br /> + Indent preprocessor conditional statements to the same level as the source code.</p> + <div class="code"> + <pre> isFoo = true; +#ifdef UNICODE + text = wideBuff; +#else + text = buff; +#endif</pre> + <p class="code"> + becomes:</p> + <pre> isFoo = true; + #ifdef UNICODE + text = wideBuff; + #else + text = buff; + #endif +</pre> + </div> + <p> + </p> + <p id="_indent-col1-comments"> + <code class="title">--indent-col1-comments / -Y</code><br /> + Indent C++ comments beginning in column one. By default C++ comments beginning in column one are + assumed to be commented‑out code and not indented. This option will allow the comments to be indented with + the code.</p> + <div class="code"> + <pre>void Foo()\n" +<span class="brace">{</span> +<span class="comment">// comment</span> + if (isFoo) + bar(); +<span class="brace">}</span> +</pre> + <p class="code"> + becomes:</p> + <pre>void Foo()\n" +<span class="brace">{</span> + <span class="comment">// comment</span> + if (isFoo) + bar(); +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_min-conditional-indent"> + <code class="title">--min-conditional-indent=<span class="option">#</span> / -m<span class="option">#</span></code><br /> + Set the minimal indent that is added when a header is built of multiple lines. This indent helps to easily separate + the header from the command statements that follow. The value for <span class="option">#</span> + indicates a <strong>number of indents</strong> and is a minimum value. The indent may be greater to align with + the data on the previous line.<br /> + The valid values are:<br /> + 0 - no minimal indent. The lines will be aligned with the paren on the preceding line.<br /> + 1 - indent at least one additional indent.<br /> + 2 - indent at least two additional indents.<br /> + 3 - indent at least one-half an additional indent. This is intended for large indents (e.g. 8).<br /> + The default value is <strong>2</strong>, two additional indents.</p> + <div class="code"> + <pre><span class="comment">// default setting makes this non-braced code clear</span> +if (a < b + || c > d) + foo++; + +<span class="comment">// but creates an exaggerated indent in this braced code</span> +if (a < b + || c > d) +<span class="brace">{</span> + foo++; +<span class="brace">}</span> +</pre> + <p class="code"> + becomes (when setting + <strong><code>--min-conditional-indent=<span class="option">0</span></code></strong>):</p> + <pre><span class="comment">// setting makes this non-braced code less clear</span> +if (a < b + || c > d) + foo++; + +<span class="comment">// but makes this braced code clearer</span> +if (a < b + || c > d) +<span class="brace">{</span> + foo++; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_max-continuation-indent"> + <code class="title">--max-continuation-indent=<span class="option">#</span> / -M<span class="option">#</span></code><br /> + <code class="title">--max-instatement-indent=<span class="option">#</span> is depreciated</code><br /> + Set the maximum of <span class="option">#</span> spaces to indent a continuation line. The + <span class="option">#</span> indicates a number of columns and must not be less than <strong>40</strong> or + greater than <strong>120</strong>. If no value is set, the default value of <strong>40</strong> will be + used. This option will prevent continuation lines from extending too far to the right. Setting a larger value + will allow the code to be extended further to the right.</p> + <div class="code"> + <pre>fooArray[] = <span class="brace">{</span> red, + green, + blue <span class="brace">}</span>; + +fooFunction(barArg1, + barArg2, + barArg3); +</pre> + <p class="code"> + becomes (with larger value):</p> + <pre>fooArray[] = <span class="brace">{</span> red, + green, + blue <span class="brace">}</span>; + +fooFunction(barArg1, + barArg2, + barArg3); +</pre> + </div> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * * Padding Options * * * * * * * * * * * * * --> + + <h3 id="_Padding_Options">Padding Options</h3> + + <p id="_break-blocks"> + <code class="title">--break-blocks / -f</code><br /> + Pad empty lines around header blocks (e.g. 'if', 'for', 'while'...).</p> + <div class="code"> + <pre>isFoo = true; +if (isFoo) <span class="brace">{</span> + bar(); +<span class="brace">}</span> else <span class="brace">{</span> + anotherBar(); +<span class="brace">}</span> +isBar = false; +</pre> + <p class="code"> + becomes:</p> + <pre>isFoo = true; + +if (isFoo) <span class="brace">{</span> + bar(); +<span class="brace">}</span> else <span class="brace">{</span> + anotherBar(); +<span class="brace">}</span> + +isBar = false; +</pre> + </div> + <p> + </p> + <p id="_break-blocks=all"> + <code class="title">--break-blocks=all / -F</code><br /> + Pad empty lines around header blocks (e.g. 'if', 'for', 'while'...). Treat + closing header blocks (e.g. 'else', 'catch') as stand-alone blocks.</p> + <div class="code"> + <pre>isFoo = true; +if (isFoo) <span class="brace">{</span> + bar(); +<span class="brace">}</span> else <span class="brace">{</span> + anotherBar(); +<span class="brace">}</span> +isBar = false; +</pre> + <p class="code"> + becomes:</p> + <pre>isFoo = true; + +if (isFoo) <span class="brace">{</span> + bar(); + +<span class="brace">}</span> else <span class="brace">{</span> + anotherBar(); +<span class="brace">}</span> + +isBar = false; +</pre> + </div> + <p> + </p> + <p id="_pad-oper"> + <code class="title">--pad-oper / -p </code><br /> + Insert space padding around operators. This will also pad commas. Any end of line comments will remain in the + original column, if possible. Note that there is no option to unpad. Once padded, they stay padded.</p> + <div class="code"> + <pre>if (foo==2) + a=bar((b-c)*a,d--); +</pre> + <p class="code"> + becomes:</p> + <pre>if (foo == 2) + a = bar((b - c) * a, d--); +</pre> + </div> + <p> + </p> + <p id="_pad-comma"> + <code class="title">--pad-comma / -xg </code><br /> + Insert space padding after commas. This is not needed if pad-oper is used. Any end of line comments will + remain in the original column, if possible. Note that there is no option to unpad. Once padded, they + stay padded.</p> + <div class="code"> + <pre>if (isFoo(a,b) + bar(a,b); +</pre> + <p class="code"> + becomes:</p> + <pre>if (isFoo(a, b) + bar(a, b); +</pre> + </div> + <p> + </p> + <p id="_pad-paren"> + <code class="title">--pad-paren / -P </code> + <br /> + Insert space padding around parens on both the <strong>outside</strong> and the <strong>inside</strong>. + Any end of line comments will remain in the original column, if possible.</p> + <div class="code"> + <pre>if (isFoo((a+2), b)) + bar(a, b); +</pre> + <p class="code"> + becomes:</p> + <pre>if ( isFoo ( ( a+2 ), b ) ) + bar ( a, b ); +</pre> + </div> + <p> + </p> + <p id="_pad-paren-out"> + <code class="title">--pad-paren-out / -d </code> + <br /> + Insert space padding around parens on the <strong>outside</strong> only. Parens that are empty will + not be padded. Any end of line comments will remain in the original column, if possible. This can be used with + unpad-paren below to remove unwanted spaces.</p> + <div class="code"> + <pre>if (isFoo((a+2), b)) + bar(a, b); +</pre> + <p class="code"> + becomes:</p> + <pre>if (isFoo ( (a+2), b) ) + bar (a, b); +</pre> + </div> + <p> + </p> + <p id="_pad-first-paren-out"> + <code class="title">--pad-first-paren-out / -xd </code> + <br /> + Insert space padding around the <strong>first</strong> paren in a series on the <strong>outside</strong> + only. Parens that are empty will not be padded. Any end of line comments will remain in the original column, + if possible. This can be used with unpad-paren below to remove unwanted spaces. If used with pad‑paren or + pad‑paren‑out, this option will be ignored. If used with pad‑paren‑in, the result will + be the same as pad‑paren.</p> + <div class="code"> + <pre>if (isFoo((a+2), b)) + bar(a, b); +</pre> + <p class="code"> + becomes:</p> + <pre>if (isFoo ((a+2), b)) + bar (a, b); +</pre> + </div> + <p> + </p> + <p id="_pad-paren-in"> + <code class="title">--pad-paren-in / -D </code> + <br /> + Insert space padding around paren on the <strong>inside</strong> only. Any end of line comments will remain + in the original column, if possible. This can be used with unpad-paren below to remove unwanted spaces.</p> + <div class="code"> + <pre>if (isFoo((a+2), b)) + bar(a, b); +</pre> + <p class="code"> + becomes:</p> + <pre>if ( isFoo( ( a+2 ), b ) ) + bar( a, b ); +</pre> + </div> + <p> + </p> + <p id="_pad-header"> + <code class="title">--pad-header / -H </code> + <br /> + Insert space padding between a header (e.g. 'if', 'for', 'while'...) + and the following paren. Any end of line comments will remain in the original column, if possible. This can + be used with unpad-paren to remove unwanted spaces.</p> + <div class="code"> + <pre>if(isFoo((a+2), b)) + bar(a, b);</pre> + <p class="code"> + becomes:</p> + <pre>if (isFoo((a+2), b)) + bar(a, b); +</pre> + </div> + <p> + </p> + <p id="_unpad-paren"> + <code class="title">--unpad-paren / -U </code> + <br /> + Remove extra space padding around parens on the inside and outside. Any end of line comments will remain + in the original column, if possible. This option can be used in combination with the paren padding options + pad‑paren, pad‑paren‑out, pad‑paren‑in, + and pad‑header above. Only padding that has not been requested by other options will be + removed.</p> + <p> + For example, if a source has parens padded on both the inside and outside, and you want inside only. You need + to use unpad-paren to remove the outside padding, and pad‑paren‑in to + retain the inside padding. Using only pad‑paren‑in> would not remove the outside + padding.</p> + <div class="code"> + <pre>if ( isFoo( ( a+2 ), b ) ) + bar ( a, b ); +</pre> + <p class="code"> + becomes (with no padding option requested):</p> + <pre>if(isFoo((a+2), b)) + bar(a, b); +</pre> + </div> + <p> + </p> + <p id="_delete-empty-lines"> + <code class="title">--delete-empty-lines / -xe</code><br /> + Delete empty lines within a function or method. Empty lines outside of functions or methods are NOT deleted. If + used with break-blocks or break-blocks=all it will delete all lines EXCEPT the lines added by the break-blocks + options.</p> + <div class="code"> + <pre>void Foo() +<span class="brace">{</span> + + foo1 = 1; + + foo2 = 2; + +<span class="brace">}</span> +</pre> + <p class="code"> + becomes:</p> + <pre>void Foo() +<span class="brace">{</span> + foo1 = 1; + foo2 = 2; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_fill-empty-lines"> + <code class="title">--fill-empty-lines / -E</code><br /> + Fill empty lines with the white space of the previous line.</p> + <p> + </p> + <p id="_align-pointer"> + <code class="title">--align-pointer=type / -k1<br /> + --align-pointer=middle / -k2<br /> + --align-pointer=name / -k3 + </code><br /> + Attach a pointer or reference operator (*, &, or ^) to either the variable type (left) or variable name (right), + or place it between the type and name (middle). The spacing between the type and name will be preserved, if possible. + This option is for C/C++, C++/CLI, and C# files. To format references separately, use the following align-reference + option.</p> + <div class="code"> + <pre>char* foo1; +char & foo2; +String ^s1;</pre> + <p class="code"> + becomes (with align-pointer=type):</p> + <pre>char* foo1; +char& foo2; +String^ s1;</pre> + </div> + <div class="code"> + <pre>char* foo1; +char & foo2; +String ^s1;</pre> + <p class="code"> + becomes (with align-pointer=middle):</p> + <pre>char * foo1; +char & foo2; +String ^ s1;</pre> + </div> + <div class="code"> + <pre>char* foo1; +char & foo2; +String ^s1;</pre> + <p class="code"> + becomes (with align-pointer=name):</p> + <pre>char *foo1; +char &foo2; +String ^s1;</pre> + </div> + <p> + </p> + <p id="_align-reference"> + <code class="title">--align-reference=none / -W0<br /> + --align-reference=type / -W1<br /> + --align-reference=middle / -W2<br /> + --align-reference=name / -W3 + </code><br /> + This option will align references separate from pointers. Pointers are not changed by this option. If pointers + and references are to be aligned the same, use the previous align-pointer option. The option align-reference=none + will not change the reference alignment. The other options are the same as for align-pointer. This option is for + C/C++, C++/CLI, and C# files.</p> + <div class="code"> + <pre>char &foo1;</pre> + <p class="code"> + becomes (with align-reference=type):</p> + <pre>char& foo1;</pre> + </div> + <div class="code"> + <pre>char& foo2;</pre> + <p class="code"> + becomes (with align-reference=middle):</p> + <pre>char & foo2;</pre> + </div> + <div class="code"> + <pre>char& foo3;</pre> + <p class="code"> + becomes (with align-reference=name):</p> + <pre>char &foo3;</pre> + </div> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * * Formatting Options * * * * * * * * * * * * * --> + + <h3 id="_Formatting_Options">Formatting Options</h3> + + <p id="_break-closing-braces"> + <code class="title">--break-closing-braces / -y<br /> + --break-closing-brackets is depreciated </code> + <br /> + When used with --style=java, --style=kr, --style=stroustrup, --style=linux, or --style=1tbs, this breaks closing + headers (e.g. 'else', 'catch', ...) from their immediately preceding closing braces. Closing header braces + are always broken with the other styles.</p> + <div class="code"> + <pre>void Foo(bool isFoo) <span class="brace">{</span> + if (isFoo) <span class="brace">{</span> + bar(); + <span class="brace">}</span> else <span class="brace">{</span> + anotherBar(); + <span class="brace">}</span> +<span class="brace">}</span> +</pre> + <p class="code"> + becomes (a broken 'else'):</p> + <pre>void Foo(bool isFoo) <span class="brace">{</span> + if (isFoo) <span class="brace">{</span> + bar(); + <span class="brace">}</span> + else <span class="brace">{</span> + anotherBar(); + <span class="brace">}</span> +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_break-elseifs"> + <code class="title">--break-elseifs / -e</code><br /> + Break "else if" header combinations into separate lines. This option has no effect if keep-one-line-statements + is used, the "else if" statements will remain as they are.</p> + <p> + If this option is NOT used, "else if" header combinations will be placed on a single line.</p> + <div class="code"> + <pre>if (isFoo) <span class="brace">{</span> + bar(); +<span class="brace">}</span> +else if (isFoo1()) <span class="brace">{</span> + bar1(); +<span class="brace">}</span> +else if (isFoo2()) <span class="brace">{</span> + bar2; +<span class="brace">}</span> +</pre> + <p class="code"> + becomes:</p> + <pre>if (isFoo) <span class="brace">{</span> + bar(); +<span class="brace">}</span> +else + if (isFoo1()) <span class="brace">{</span> + bar1(); + <span class="brace">}</span> + else + if (isFoo2()) <span class="brace">{</span> + bar2(); + <span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_break-one-line-headers"> + <code class="title">--break-one-line-headers / -xb </code> + <br /> + </p> + <p> + Break one line headers (e.g. 'if', 'while', 'else', ...) from a statement residing + on the same line. If the statement is enclosed in braces, the braces will be formatted according to the requested + brace style. </p> + <p> + A multi-statement line will NOT be broken if keep-one-line-statements is requested. One line blocks + will NOT be broken if keep-one-line-blocks is requested and the header is enclosed in the block. </p> + <div class="code"> + <pre>void Foo(bool isFoo) +<span class="brace">{</span> + if (isFoo1) bar1(); + + if (isFoo2) <span class="brace">{</span> bar2(); <span class="brace">}</span> +<span class="brace">}</span> +</pre> + <p class="code"> + becomes:</p> + <pre>void Foo(bool isFoo) +<span class="brace">{</span> + if (isFoo1) + bar1(); + + if (isFoo2) <span class="brace">{</span> + bar2(); + <span class="brace">}</span> +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_add-braces"> + <code class="title">--add-braces / -j <br /> + --add-brackets is depreciated </code> + <br /> + Add braces to unbraced one line conditional statements (e.g. 'if', 'for', 'while'...). The statement must + be on a single line. The braces will be added according to the requested brace style. If no style is requested + the braces will be attached. </p> + <p> + Braces will NOT be added to a multi-statement line if keep-one-line-statements is requested. Braces will + NOT be added to a one line block if keep-one-line-blocks is requested. If --add-one-line-braces is also + used, the result will be one line braces.</p> + <div class="code"> + <pre>if (isFoo) + isFoo = false; +</pre> + <p class="code"> + becomes:</p> + <pre>if (isFoo) <span class="brace">{</span> + isFoo = false; +<span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_add-one-line-braces"> + <code class="title">--add-one-line-braces / -J <br /> + --add-one-line-brackets is depreciated </code> + <br /> + Add one line braces to unbraced one line conditional statements (e.g. 'if', 'for', + 'while'...). The statement must be on a single line. The option implies --keep-one-line-blocks and + will not break the one line blocks.</p> + <div class="code"> + <pre>if (isFoo) + isFoo = false; +</pre> + <p class="code"> + becomes:</p> + <pre>if (isFoo) + <span class="brace">{</span> isFoo = false; <span class="brace">}</span> +</pre> + </div> + <p> + </p> + <p id="_remove-braces"> + <code class="title">--remove-braces / -xj <br /> + --remove-brackets is depreciated </code> + <br /> + Remove braces from conditional statements (e.g. 'if', 'for', 'while'...). + The statement must be a single statement on a single line. If --add-braces or --add-one-line-braces is also + used the result will be to add braces. Braces will not be removed from "One True Brace Style", + --style=1tbs.</p> + <div class="code"> + <pre>if (isFoo) +<span class="brace">{</span> + isFoo = false; +<span class="brace">}</span></pre> + <p class="code"> + becomes:</p> + <pre>if (isFoo) + isFoo = false; +</pre> + </div> + <p> + </p> + <p id="_keep-one-line-blocks"> + <code class="title">--keep-one-line-blocks / -O </code> + <br /> + Don't break one-line blocks.</p> + <div class="code"> + <pre>if (isFoo) +<span class="brace">{</span> isFoo = false; cout << isFoo << endl; <span class="brace">}</span> +</pre> + <p class="code"> + remains unchanged.</p> + </div> + <p> + </p> + <p id="_keep-one-line-statements"> + <code class="title">--keep-one-line-statements / -o </code> + <br /> + Don't break complex statements and multiple statements residing on a single line.</p> + <div class="code"> + <pre>if (isFoo) +<span class="brace">{</span> + isFoo = false; cout << isFoo << endl; +<span class="brace">}</span> +</pre> + <p class="code"> + remains unchanged.</p> + </div> + <p> + </p> + <p id="_convert-tabs"> + <code class="title">--convert-tabs / -c</code><br /> + Converts tabs into spaces in the non-indentation part of the + line. The number of spaces inserted will maintain the spacing of the tab. The current setting for spaces per tab + is used. It may not produce the expected results if convert-tabs is used when changing spaces per tab. Tabs are + not replaced within quotes.</p> + <p> + </p> + <p id="_close-templates"> + <code class="title">--close-templates / -xy</code><br /> + Closes whitespace between the ending angle brackets of template definitions. Closing the ending angle brackets + is now allowed by the C++11 standard. Be sure your compiler supports this before making the changes.</p> + <div class="code"> + <pre>Stack< int, List< int > > stack1;</pre> + <p class="code"> + becomes:</p> + <pre>Stack< int, List< int >> stack1;</pre> + </div> + <p> + </p> + <p id="_remove-comment-prefix"> + <code class="title">--remove-comment-prefix / -xp</code><br /> + Remove the preceding '*' in a multi-line comment that begins a line. A trailing '*', if present, is also removed. + Text that is less than one indent is indented to one indent. Text greater than one indent is not changed. Multi-line + comments that begin a line, but without the preceding '*', are indented to one indent for consistency. This can + slightly modify the indentation of commented out blocks of code. Lines containing all '*' are left unchanged. + Extra spacing is removed from the comment close '*/'.</p> + <div class="code"> + <pre><em>/* + * comment line 1 + * comment line 2 + */</em></pre> + <p class="code"> + becomes:</p> + <pre><em>/* + comment line 1 + comment line 2 +*/</em></pre> + </div> + <p> + </p> + <p id="_max-code-length"> + <code class="title">--max-code-length=<span class="option">#</span> / -xC<span class="option">#</span> + <br /> + --break-after-logical / -xL</code><br /> + The option max‑code‑length will break a line if the code exceeds <span class="option">#</span> + characters. The valid values are 50 thru 200. Lines without logical conditionals will break on a logical conditional + (||, &&, ...), comma, paren, semicolon, or space.</p> + <p> + Some code will not be broken, such as comments, quotes, and arrays. If used with keep‑one‑line‑blocks + or add-one-line-braces the blocks will NOT be broken. If used with keep‑one‑line‑statements + the statements will be broken at a semicolon if the line goes over the maximum length. If there is no available + break point within the max code length, the line will be broken at the first available break point after the max + code length.</p> + <p> + By default logical conditionals will be placed first in the new line. The option break‑after‑logical + will cause the logical conditionals to be placed last on the previous line. This option has no effect without + max‑code‑length.</p> + <div class="code"> + <pre>if (thisVariable1 == thatVariable1 || thisVariable2 == thatVariable2 || thisVariable3 == thatVariable3) + bar();</pre> + <p class="code"> + becomes:</p> + <pre>if (thisVariable1 == thatVariable1 + || thisVariable2 == thatVariable2 + || thisVariable3 == thatVariable3) + bar();</pre> + <p class="code"> + becomes (with break‑after‑logical):</p> + <pre>if (thisVariable1 == thatVariable1 || + thisVariable2 == thatVariable2 || + thisVariable3 == thatVariable3) + bar();</pre> + </div> + <p> + </p> + <p id="_mode"> + <code class="title">--mode=c</code><br /> + <code class="title">--mode=cs</code><br /> + <code class="title">--mode=java</code><br /> + Indent a C type, C#, or Java file. C type files are C, C++, C++/CLI, and Objective-C. The option is usually + set from the file extension for each file. You can override the setting with this entry. It will be used for all + files, regardless of the file extension. It allows the formatter to identify language specific syntax such as + C++ classes, templates, and keywords.</p> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * * Objective-C Options * * * * * * * * * * * * * --> + + <h3 id="_Objective_C_Options">Objective‑C Options</h3> + + <p> + These options are effective for Objective‑C files only. The paren padding options will still apply to the + Objective-C method prefix and return type unless overridden by the following options.</p> + <p> + Because of the longer indents sometimes needed for Objective‑C, the option "max-continuation-indent" may + need to be increased. If you are not getting the paren and square bracket alignment you want try increasing + this value. The option is described in the "Indentation Options" section.</p> + <p id="_pad-method-prefix"> + <code class="title">--pad-method-prefix / -xQ</code><br /> + Insert space padding <strong>after</strong> the '-' or '+' Objective‑C method prefix. This will add + exactly one space. Any additional spaces will be deleted.</p> + <div class="code"> + <pre>-(void)foo1; +- (void)foo2;</pre> + <p class="code"> + becomes:</p> + <pre>- (void)foo1; +- (void)foo2;</pre> + </div> + <p> + </p> + <p id="_unpad-method-prefix"> + <code class="title">--unpad-method-prefix / -xR</code><br /> + Remove all space padding <strong>after</strong> the '-' or '+' Objective‑C method prefix. + This option will be ignored if used with pad‑method‑prefix. This option takes precedence over the + pad paren outside option.</p> + <div class="code"> + <pre>- (void) foo1; +- (void) foo2;</pre> + <p class="code"> + becomes:</p> + <pre>-(void) foo1; +-(void) foo2;</pre> + </div> + <p> + </p> + <p id="_pad-return-type"> + <code class="title">--pad-return-type / -xq</code><br /> + Insert space padding <strong>after</strong> the Objective‑C return type. This will add exactly one + space. Any additional spaces will be deleted. </p> + <div class="code"> + <pre>-(void)foo1; +-(void) foo2;</pre> + <p class="code"> + becomes:</p> + <pre>-(void) foo1; +-(void) foo2;</pre> + </div> + <p> + </p> + <p id="_unpad-return-type"> + <code class="title">--unpad-return-type / -xr</code><br /> + Remove all space padding <strong>after</strong> the Objective‑C return type. This option + will be ignored if used with pad‑return‑type. This option takes precedence over the pad paren + outside option. </p> + <div class="code"> + <pre>-(void) foo1; +-(void) foo2;</pre> + <p class="code"> + becomes:</p> + <pre>-(void)foo1; +-(void)foo2;</pre> + </div> + <p> + </p> + <p id="_pad-param-type"> + <code class="title">--pad-param-type / -xS</code><br /> + Insert space padding around the Objective‑C parameter type. This will add exactly one space. Any additional + spaces will be deleted. This has precedence over the pad method colon option and will always cause space padding + after the method colon.</p> + <div class="code"> + <pre>-(void)foo1:(bool)barArg1; +-(void)foo2: (bool) barArg2;</pre> + <p class="code"> + becomes:</p> + <pre>-(void)foo1: (bool) barArg1; +-(void)foo2: (bool) barArg2;</pre> + </div> + <p> + </p> + <p id="_unpad-param-type"> + <code class="title">--unpad-param-type / -xs</code><br /> + Remove all space padding around the Objective‑C parameter type. This option takes precedence over the pad + paren outside option. The pad method colon option has precedence over the <strong>opening</strong> paren. The + closing paren will always be unpadded.</p> + <div class="code"> + <pre>-(void)foo1: (bool) barArg1; +-(void)foo2: (bool) barArg2;</pre> + <p class="code"> + becomes (with an unpadded method colon):</p> + <pre>-(void)foo1:(bool)barArg1; +-(void)foo2:(bool)barArg2;</pre> + <p class="code"> + becomes (with a padded method colon + after):</p> + <pre>-(void)foo1: (bool)barArg1; +-(void)foo2: (bool)barArg2;</pre> + </div> + <p> + </p> + <p id="_align-method-colon"> + <code class="title">--align-method-colon / -xM</code><br /> + Align the colons in Objective‑C method declarations + and method calls. If this option is not declared, method definitions will be indented uniformly, and method calls + will align with the first keyword.</p> + <div class="code"> + <pre>-(void)longKeyword: (ID)theArg1 + keyword: (int)theArg2 + error: (NSError*)theError +<span class="brace">{</span> + [myObj longKeyword: arg1 + keyword: arg2 + error: arg3]; +<span class="brace">}</span></pre> + <p class="code"> + becomes (with no option declared):</p> + <pre>-(void)longKeyword: (ID)theArg1 + keyword: (int)theArg2 + error: (NSError*)theError +<span class="brace">{</span> + [myObj longKeyword: arg1 + keyword: arg2 + error: arg3]; +<span class="brace">}</span></pre> + <p class="code"> + becomes (with + align-method-colon):</p> + <pre>-(void)longKeyword: (ID)theArg1 + keyword: (int)theArg2 + error: (NSError*)theError +<span class="brace">{</span> + [myObj longKeyword: arg1 + keyword: arg2 + error: arg3]; +<span class="brace">}</span></pre> + </div> + <p> + </p> + <p id="_pad-method-colon"> + <code class="title">--pad-method-colon=none / -xP0<br /> + --pad-method-colon=all / -xP1<br /> + --pad-method-colon=after / -xP2<br /> + --pad-method-colon=before / -xP3 + </code><br /> + Add or remove space padding before or after the colons in an Objective‑C method call. These options will + pad exactly one space. Any additional spaces will be deleted. The space padding after the method colon can be + overridden by pad-param-type.</p> + <div class="code"> + <p class="code"> + with pad-method-colon=none:</p> + <pre>-(void)insertKey:(id)key;</pre> + <p class="code"> + with pad-method-colon=all:</p> + <pre>-(void)insertKey : (id)key;</pre> + <p class="code"> + with pad-method-colon=after:</p> + <pre>-(void)insertKey: (id)key;</pre> + <p class="code"> + with pad-method-colon=before:</p> + <pre>-(void)insertKey :(id)key;</pre> + </div> + <p> + </p> + <hr /> + + <!-- * * * * * * * * * * * * Other Command Line Options * * * * * * * * * * * * --> + + <h3 id="_Other_Options">Other Options</h3> + + <p> + These are non-formatting options available for the command-line. They can also be included in an options + file.</p> + + <p id="_suffix"> + <code class="title">--suffix=<span class="option">####</span></code><br /> + Append the suffix #### instead of '.orig' to original file name (e.g. --suffix=<span class="option">.bak</span>. + If this is to be a file extension, the dot '.' must be included. Otherwise the suffix will be appended to the + current file extension.</p> + <p id="_suffix=none"> + <code class="title">--suffix=none / -n</code><br /> + Do not retain a backup of the original file. The original file is purged after it is formatted.</p> + <p id="_recursive"> + <code class="title">--recursive / -r / -R</code><br /> + For each directory in the command line, process all subdirectories recursively. When using the recursive option + the file name statement should contain a wildcard. Linux users should place the file path and name in double quotes + so the shell will not resolve the wildcards (e.g. "$HOME/src/*.cpp"). Windows users should place the file path + and name in double quotes if the path or name contains spaces.</p> + <p id="_dry-run"> + <code class="title">--dry-run</code><br /> + Perform a trial run with no changes made to the files. The report will be output as usual.</p> + <p id="_exclude"> + <code class="title">--exclude=<span class="option">####</span></code><br /> + Specify a file or subdirectory #### to be excluded from processing.</p> + <p> + Excludes are matched from the end of the file path. An exclude option of "templates" will exclude ALL directories + named "templates". An exclude option of "cpp/templates" will exclude ALL "cpp/templates" directories. You may + proceed backwards in the directory tree to exclude only the required directories.</p> + <p> + Specific files may be excluded in the same manner. An exclude option of "default.cpp" will exclude ALL files + named "default.cpp". An exclude option of "python/default.cpp" will exclude ALL files named "default.cpp" + contained in a "python" subdirectory. You may proceed backwards in the directory tree to exclude only the + required files.</p> + <p> + Wildcards are NOT allowed. There may be more than one exclude statement. The file path and name may be placed + in double quotes (e.g. ‑‑exclude="foo bar.cpp").</p> + <p id="_ignore-exclude-errors"> + <code class="title">--ignore-exclude-errors / -i</code><br /> + Allow processing to continue if there are errors in the "exclude=###" options.<br /> + This option lets the excludes for several projects be entered in a single option file. This option may be placed + in the same option file as the excludes. It will display the unmatched excludes. The following option will not + display the unmatched excludes.</p> + <p id="_ignore-exclude-errors-x"> + <code class="title">--ignore-exclude-errors-x / -xi</code><br /> + <code class="title"></code>Allow processing to continue if there are errors in the "exclude=###" options.<br /> + This option lets the excludes for several projects be entered in a single option file. This option may be placed + in the same option file as the excludes. It will NOT display the unmatched excludes. The preceding option will + display the unmatched excludes.</p> + <p id="_errors-to-stdout"> + <code class="title">--errors-to-stdout / -X</code><br /> + Print errors to standard-output rather than to standard-error.<br /> + This option should be helpful for systems/shells that do not have a separate output to standard-error, such as + in Windows95.</p> + <p id="_preserve-date"> + <code class="title">--preserve-date / -Z</code><br /> + Preserve the original file's date and time modified. The time modified will be changed a few microseconds to + force the changed files to compile. This option is not effective if redirection is used to rename the input + file.</p> + <p id="_verbose"> + <code class="title">--verbose / -v</code><br /> + Verbose display mode. Display optional information, such as release number, date, and statistical data.</p> + <p id="_formatted"> + <code class="title">--formatted / -Q</code><br /> + Formatted files display mode. Display only the files that have been formatted. Do not display files that + are unchanged.</p> + <p id="_quiet"> + <code class="title">--quiet / -q</code><br /> + Quiet display mode. Suppress all output except error messages.</p> + <p id="_lineend"> + <code class="title">--lineend=windows / -z1<br /> + --lineend=linux / -z2<br /> + --lineend=macold / -z3 + </code><br /> + Force use of the specified line end style. Valid options are windows (CRLF), linux (LF), and macold (CR). MacOld + style is the format for Mac OS 9 and earlier. OS X uses the Linux style. If one of these options + is not used, the line ends will be determined automatically from the input file.</p> + <p> + When <strong>redirection</strong> is used on Windows the output will always have Windows line ends. This option + will be ignored.</p> + <p> + </p> + <hr style="margin-left: -0.4in;" /> + + <!-- * * * * * * * * * * * * Command-Line Options * * * * * * * * * * * * --> + + <h3 id="_Command_Line_Only">Command Line Only</h3> + + <p>These options are available for the command-line only. They are NOT available in an options file.</p> + <p id="_options="> + <code class="title">--options=<span class="option">####</span></code><br /> + Specify an options file #### to read and use. It must contain a file path for the file. This will allow the file + name to be changed from astylerc or .astylerc.</p> + <p id="_options=none"> + <code class="title">--options=none</code><br /> + Disable the default options file. Only the command-line parameters will be used.</p> + <p id="_ascii"> + <code class="title">--ascii / -I</code><br /> + The displayed output will be ASCII characters only. The text will be displayed in English and numbers will not + be formatted. The short option must be by itself, it cannot be concatenated with other options.</p> + <p id="_version"> + <code class="title">--version / -V</code><br /> + Print version number and quit. The short option must be by itself, it cannot be concatenated with other + options.</p> + <p id="_help"> + <code class="title">--help / -h / -?</code><br /> + Print a help message and quit. The short option must be by itself, it cannot be concatenated with other + options.</p> + <p id="_html"> + <code class="title">--html / -!</code><br /> + Open the HTML help + file "astyle.html" in the default browser and quit. The short option must be by itself, it + cannot be concatenated with other options. The documentation must be installed in the standard install path (/usr/share/doc/astyle/html + for Linux or %PROGRAMFILES%\AStyle\doc for Windows). If installed to a different path use html=###.</p> + <p id="_html="> + <code class="title">--html=<span class="option">####</span></code><br /> + Open an HTML help file in the default browser using the file path #### and quit. An HTML file other than "astyle.help" + may be specified. The path may include a directory path and a file name, or a file name only (e.g. html=install.html). + If only a file name is used, it is assumed to be in the standard install path (/usr/share/doc/astyle/html + for Linux or %PROGRAMFILES%\AStyle\doc for Windows). In both cases the file name must include the html extension. + File paths containing spaces must be enclosed in quotes.</p> + <p> + On Linux the HTML file is opened using the script "xdg-open" from the install package "xdg-utils". This should + be installed by default on most distributions.</p> + <p> + Any HTML file can be opened by this option. The files you are likely to need are astyle.html (the default), install.html, + and index.html.</p> + <p id="_stdin="> + <code class="title">--stdin=<span class="option">####</span></code><br /> + Open a file using the file path #### as input to single file formatting. This is a replacement for redirection. + Do not use this with "<" redirection.</p> + <p id="_stdout="> + <code class="title">--stdout=<span class="option">####</span></code><br /> + Open a file using the file path #### as output to single file formatting. This is a replacement for redirection. + Do not use this with ">" redirection.</p> + <p> + </p> + <hr style="margin-left: -0.4in;" /> + + <p style="margin-left: -0.4in; text-align: center;"> + <a href="http://sourceforge.net/projects/astyle"> + <img src="http://sflogo.sourceforge.net/sflogo.php?group_id=2319&type=16" alt="" /> + </a></p> + + <p> + </p> + <p> + </p> + +</body> + +</html> + diff --git a/astyle/doc/install.html b/astyle/doc/install.html new file mode 100755 index 0000000000000000000000000000000000000000..9b33c7addb4ff6a62ef6e249dbf1a617a35edaf3 --- /dev/null +++ b/astyle/doc/install.html @@ -0,0 +1,445 @@ +<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01//EN" "http://www.w3.org/TR/html4/strict.dtd"> + +<html lang="en" xmlns="http://www.w3.org/1999/xhtml"> + +<head> + <title>Artistic Style - Install Information</title> + <meta http-equiv="Content-Language" content="en-us" /> + <meta http-equiv="Content-Type" content="text/html; charset=us-ascii" /> + <link href="favicon.ico" rel="shortcut icon" type="image/x-icon" /> + <link href="styles.css" rel="stylesheet" type="text/css" /> +</head> + +<body> + + <h1>Artistic Style Install Information</h1> + + <p> + </p> + + <h3 id="Contents">Contents</h3> + + <p class="contents1"> + <a class="contents" href="#_Artistic_Style_Versions">Artistic Style Versions</a></p> + <p class="contents1"> + <a class="contents" href="#_Linux_Version">Linux Version</a></p> + <p class="contents2"> + <a class="contents" href="#_CodeBlocks_Linux">CodeBlocks Linux</a></p> + <p class="contents2"> + <a class="contents" href="#_GCC_Makefile">GCC Makefile</a></p> + <p class="contents2"> + <a class="contents" href="#_Clang_Makefile">Clang Makefile</a></p> + <p class="contents2"> + <a class="contents" href="#_Intel_Makefile">Intel Makefile</a></p> + <p class="contents2"> + <a class="contents" href="#_Other_Makefile_Targets">Other Makefile Targets</a></p> + <p class="contents1"> + <a class="contents" href="#_MacOS_Version">MacOS Version</a></p> + <p class="contents2"> + <a class="contents" href="#_Xcode">Xcode</a></p> + <p class="contents2"> + <a class="contents" href="#_MacOS_Makefile">MacOS Makefile</a></p> + <p class="contents1"> + <a class="contents" href="#_Windows_Version">Windows Version</a></p> + <p class="contents2"> + <a class="contents" href="#_Precompiled_Executable">Precompiled Executable</a></p> + <p class="contents2"> + <a class="contents" href="#_CodeBlocks_Windows">CodeBlocks Windows</a></p> + <p class="contents2"> + <a class="contents" href="#_Visual_Studio">Visual Studio</a></p> + <p class="contents1"> + <a class="contents" href="#_Other_Development_Environments">Other Development Environments</a></p> + <p class="contents1"> + <a class="contents" href="#_Compiler_Options">Compiler Options</a></p> + + <h3 id="_Artistic_Style_Versions">Artistic Style Versions</h3> + + <p> + astyle_x.x_linux.tar.gz is the <strong>Linux </strong>version of Artistic Style. It contains the source code, + documentation, and makefiles. The Linux Version compile instructions below give information for compiling the + source code.</p> + <p> + astyle_x.x_macos.tar.gz is the <strong>Mac OS </strong>version of Artistic Style. It contains the source code, + documentation, Xcode project files, and a makefile. The Mac OS Version compile instructions below give information + for compiling the source code.</p> + <p> + astyle_x.x_windows.zip is the <strong>Windows </strong>version of Artistic Style. It contains the source code, + documentation, Visual C project files, and an executable. The Windows Version compile instructions below give + information for compiling the source code.</p> + <p> + Only one platform is supported in each distribution package. If you use Artistic Style on more than one platform + you will need to download packages for each platform. The main difference in platforms is the build directories + and the line endings. Most compilers and development packages will accept any type of line ending. The source + code and documentation are the same for all distributions.</p> + + <h3 id="_Linux_Version">Linux Version</h3> + + <h4 id="_CodeBlocks_Linux">CodeBlocks Linux</h4> + + <p> + There are build folders for the following compilers. All compiler folders are in the "build" directory. + </p> + <ul> + <li><strong>cb-clang</strong> contains the workspace and project files for the Linux Clang Compiler.</li> + <li><strong>cb-gcc</strong> contains the workspace and project files for the Linux GCC Compiler.</li> + <li><strong>cb-intel</strong> contains the workspace and project files for the Linux Intel Compiler.</li> + </ul> + <p> + There are workspace and project files for each folder. All projects have at least Debug and Release + configurations. All output will be in the "bin" directory. </p> + <p> + The workspace contains the following projects.</p> + <ul> + <li><strong>AStyle </strong>builds the Artistic Style command line program (astyle). </li> + <li><strong>AStyle So </strong>builds the Artistic Style program as a shared object (libastyle.so). </li> + <li><strong>AStyle Java </strong>builds the Artistic Style program as a shared object (libastylej.so) that can + be called from a Java program. The Java Development Kit (JDK) is required for the project to compile. The + Project Properties must have an include path to the JDK include directories.</li> + <li><strong>AStyle A </strong>builds the Artistic Style program as a Static Library (libastyle.a). This can be + statically linked to a user program.</li> + </ul> + + <p> + For other Linux development environments, follow the instructions in <a href="#_Other_Development_Environments">Other + Development + Environments</a>. + </p> + + <h4 id="_GCC_Makefile">GCC Makefile</h4> + + <p> + To compile using the GCC compiler you must have GCC (3.1 or better) installed.</p> + <p> + The build has no autoconf dependency. To build the Artistic Style configurations, use the makefile located in + the astyle/build/gcc directory. The executables will be in the astyle/build/gcc/bin directory. To build the + command line configuration, enter the following:</p> + <pre>cd astyle/build/gcc<br />make +</pre> + <p> + To build the other astyle configurations, you can enter the file name or a symbolic name. Entering "make astyle" + or "make release" will build the command line configuration. Following are the symbolic names and file names (in + parens) of the various configurations:</p> + <ul> + <li><strong>release</strong> or <strong>astyle</strong> builds the Artistic Style command line program. This is the + default option. </li> + <li><strong>shared</strong> or <strong>libastyle.so</strong> builds the Artistic Style program as a shared + library. </li> + <li><strong>static</strong> or <strong>libastyle.a</strong> builds the Artistic Style program as a static + library. </li> + <li><strong>debug</strong> or <strong>astyled</strong> builds the Artistic Style command line program with debugging + information </li> + <li><strong>shareddebug</strong> or <strong>libastyled.so</strong> builds the Artistic Style program as a shared library + with debugging information. </li> + <li><strong>staticdebug</strong> or <strong>libastyled.a</strong> builds the Artistic Style program as a static library + with debugging information. </li> + <li><strong>all</strong> builds all the above configurations. + <p> + The following Java shared library builds are separate from the above. They include a Java Native Interface (JNI) + and require that the Java Development Kit (JDK) be installed. The environment variable JAVA_HOME should be defined. + It defines the install directory for the JDK. The makefile also has default install directories for Java 5 and + 6. If the compile cannot find the file jni.h, either set the variable or change the value in the + makefile.</p> + </li> + <li><strong>java </strong>builds the Artistic Style program as a shared library which includes the JNI (libastylej.so). + </li> + <li><strong>javadebug </strong>builds the Artistic Style program as a shared library which includes the JNI and debugging + information + (libastylejd.so).</li> + <li><strong>javaall </strong>builds all the above java configurations.</li> + </ul> + <p> + More than one configuration can be built at the same time. For example, to build all the release configurations + enter:</p> + <pre>cd astyle/build/gcc<br />make release shared static</pre> + <p> + The <a href="#_Other_Makefile_Targets">Other Makefile Targets</a> section contains additional target + options.</p> + + <h4 id="_Clang_Makefile">Clang Makefile</h4> + + <p> + Clang has a static analyzer that finds potential bugs in C/C++ and Objective-C programs. It can be run as a standalone + tool from the command-line, and runs in tandem with a build. There is a script file, analyze.sh, that will run + the analysis on Artistic Style.</p> + <p> + The build has no autoconf dependency. To build the Artistic Style configurations use the makefile located in the + astyle/build/clang directory. The executables will be in the astyle/build/clang/bin directory. To build the command + line configuration, enter the following:</p> + <pre>cd astyle/build/clang<br />make +</pre> + <p> + To build the other astyle configurations, you can enter the file name or a symbolic name. The configurations for + Clang are the same as for the <a href="#_GCC_Makefile">GCC Makefile</a>. More than one configuration can be + built at the same time. For example, to build all the release configurations enter:</p> + <pre>cd astyle/build/clang<br />make release shared static +</pre> + <p> + The <a href="#_Other_Makefile_Targets">Other Makefile Targets</a> section contains additional target + options.</p> + + <h4 id="_Intel_Makefile">Intel Makefile</h4> + + <p> + These procedures and the makefile are for recent versions of the compiler. They may not work for earlier versions. + Instructions for your compiler are in the compiler documentation file "get_started_lc.htm".</p> + <p> + To compile the source there are environment variables that must be set by running the compiler environment script + compilervars.sh (or compilervars.csh) with an argument that specifies the target architecture. If this has not + been done already enter: "<strong>source <install-dir>/bin/compilervars.sh <arg></strong>", + where <install-dir> is the directory where the compiler is installed and <arg> is <strong>ia32 </strong> + or <strong>intel64</strong>. If this is not done "make" will display an error message "*** The compiler environment + variables are not set." On an Intel x64 platform installed in the default directory the instruction would + be</p> + <pre>source /opt/intel/bin/compilervars.sh intel64</pre> + <p> + The build has no autoconf dependency. To build the Artistic Style configurations use the makefile located in the + astyle/build/intel directory. The output executables will be in the astyle/build/intel/bin directory. To build + the command line configuration, enter the following:</p> + <pre>cd astyle/build/intel<br />make</pre> + <p> + To build the other astyle configurations, you can enter the file name or a symbolic name. The configuration names + for Intel are the same as for the <a href="#_GCC_Makefile">GCC Makefile</a>. More than one configuration can be + built at the same time. For example, to build the entire debug configurations enter:</p> + <pre>cd astyle/build/intel<br />make debug shareddebug staticdebug</pre> + <p> + The <a href="#_Other_Makefile_Targets">Other Makefile Targets</a> section contains additional target + options.</p> + + <h4 id="_Other_Makefile_Targets">Other Makefile Targets</h4> + + <p> + The following makefile targets are available for GCC, Clang, Intel, and Mac.</p> + + <h5>clean</h5> + + <p> + Removes the object and executable files for all configurations.</p> + <p> + To remove the files for all configurations:</p> + <pre>make clean +</pre> + + <h5>cleanobj</h5> + + <p> + Removes the object files for all configurations. The executables will not be removed.</p> + <p> + To remove only the object files for all configurations:</p> + <pre>make cleanobj +</pre> + + <h5>install</h5> + + <p> + Installs the + astyle executable and documentation files. The default is /usr/bin for the executable and /usr/share/doc/astyle + for the documentation. You must have the appropriate permissions to use install.</p> + <p> + To install the astyle to the default directories:</p> + <pre>sudo make install +</pre> + <p> + To install astyle to a different bin directory set a value for the macro $(prefix). For example, to install the + executable to a user's home directory (/home/<i>user</i>/bin):</p> + <pre>sudo make prefix=$HOME install +</pre> + + <h5>uninstall</h5> + + <p> + Uninstalls the executable and documentation. You must have the appropriate permissions to use uninstall.</p> + <p> + To uninstall astyle from the default directories:</p> + <pre>sudo make uninstall +</pre> + <p> + To uninstall the files from a different directory set a value for the macro $(prefix). For example, to uninstall + the files from a user's home directory (/home/<i>user</i>):</p> + <pre> sudo make prefix=$HOME uninstall +</pre> + <p> + NOTE: The uninstall option will NOT remove the .astylerc files from the users' home directories. The files must + be removed individually for each user.</p> + + <h3 id="_MacOS_Version">MacOS Version</h3> + + <h4 id="_Xcode">Xcode</h4> + + <p> + Artistic Style workspace and project files for the Xcode development environment are available in the "build/xcode" + directory. A workspace can be used to build a single project or all the projects. The project files have Debug + and Release configurations. The following projects are available.</p> + <ul> + <li><strong>AStyle</strong> builds the Artistic Style command line program (astyle). </li> + <li><strong>AStyleA</strong> builds the Artistic Style program as a Static Library (libastyle.a). This can be statically + linked with an executable.</li> + <li><strong>AStyleDylib</strong> builds the Artistic Style program as a Dynamic Library (libastyle.dylib). It can + be used with C/C++, Objective C, C#, and Python programs.</li> + <li><strong>AStyleJava</strong> builds the Artistic Style program as a Dynamic Library (libastylej.dylib) that can + be called from a Java program. The Java Development (JDK) is required for the project to compile. The Project + Properties must have an include path to the JDK include directory. The output dylib can also be called from a + C++ or C# program.</li> + </ul> + + <h5>install</h5> + + <p> + Only the astyle executable is installed. The library project installs are sent to UninstalledProjects in + the Build directory. The following instructions are for the astyle executable and documentation files. The default + install directory is /usr/bin for the executable and /usr/share/doc/astyle for the documentation. You must have + the appropriate permissions to use install. If sudo is not used for the install, an error will occur during the + build.</p> + <p> + To install the astyle executable in the default directory:</p> + <pre>cd astyle/build/xcode +sudo xcodebuild install -project AStyle.xcodeproj +</pre> + <p> + A script is used to install the documentation + from the same directory.</p> + <pre>sudo bash install.sh +</pre> + + <h5>uninstall</h5> + + <p> + Uninstalls the executable and documentation. You must have the appropriate permissions to use uninstall.</p> + <p> + A script is used to uninstall astyle and the documentation:</p> + <pre>sudo bash uninstall.sh +</pre> + <p> + NOTE: The uninstall option will NOT remove the .astylerc files from the users' home directories. The files must + be removed individually for each user.</p> + + <h4 id="_MacOS_Makefile">MacOS Makefile</h4> + + <p> + The Artistic Style makefile compile uses the Mac OS "Command Line Tools". If you have Xcode 4.3 or newer + the command line tools, such as "make", are NOT installed by default. They must be downloaded and installed + separately. Once everything is successfully installed, you should see "make" and other command line + developer tools in /usr/bin.</p> + <p> + The build has no autoconf dependency. To build the Artistic Style configurations use the makefile located in the + astyle/build/mac directory. The executables will be in the astyle/build/mac/bin directory. To build the command + line configuration, enter the following:</p> + <pre>cd astyle/build/mac<br />make +</pre> + <p> + To build the other astyle configurations, you can enter the file name or a symbolic name. The configurations for + Mac are the same as for the <a href="#_GCC_Makefile">GCC Makefile</a>. More than one configuration can be + built at the same time. For example, to build all the release configurations enter:</p> + <pre>cd astyle/build/mac<br />make release shared static +</pre> + <p> + The <a href="#_Other_Makefile_Targets">Other Makefile Targets</a> section contains additional target + options.</p> + + <h3 id="_Windows_Version">Windows Version</h3> + + <h4 id="_Precompiled_Executable">Precompiled Executable</h4> + + <p> + In addition to the source files, the Windows distribution package contains an Artistic Style Win32 executable + (AStyle.exe). If you prefer to compile the executable yourself, pursue the following instructions.</p> + + <h4 id="_CodeBlocks_Windows">CodeBlocks Windows</h4> + + <p> + There are build folders for the following compilers. All compiler folders are in the "build" directory. + </p> + <ul> + <li><strong>cb-bcc32c</strong> contains the workspace and project files for the Embarcadero BCC32C Compiler.</li> + <li><strong>cb-mingw</strong> contains the workspace and project files for the MinGw or TDM_GCC Compilers.</li> + </ul> + + <p> + There are workspace and project files for each folder. All projects have at least Debug and Release configurations. + All output + will be in the "bin" directory.</p> + <p> + The workspace contains the following projects.</p> + <ul> + <li><strong>AStyle </strong>builds the Artistic Style command line program (AStyle.exe). </li> + <li><strong>AStyle Dll </strong>builds the Artistic Style program as a shared object (AStyle.dll). </li> + <li><strong>AStyle Java </strong>builds the Artistic Style program as a shared object AStylej.dll) that can + be called from a Java program. The Java Development Kit (JDK) is required for the project to compile. The + Project Properties must have an include path to the JDK include directories.</li> + <li><strong>AStyle Lib </strong>builds the Artistic Style program as a Static Library (astyle.lib). This can be + statically linked to a calling program.</li> + </ul> + <p> + For other development environments, follow the instructions in <a href="#_Other_Development_Environments">Other Development + Environments</a>. + </p> + + <h4 id="_Visual_Studio">Visual Studio</h4> + + <p> + There are solution and project files for several versions of Microsoft Visual Studio. Open an Artistic Style solution + file in the appropriate "build" directory. All projects have Debug, Release and Static configurations. + Debug file output will be in the "debug" directory. Release file output will be in the "bin" + directory. Static file output will be in the "binstatic" directory. The following solution files are + available.</p> + <ul> + <li><strong>All AStyle </strong>builds the release and the debug configurations for all the following. + </li> + <li><strong>AStyle </strong>builds the Artistic Style command line program (AStyle.exe). This project has an extra + "Static" option. It is the same as the "Release" build except that it is linked with a static runtime library. + This is needed if the executable is to be run on a system without Visual Studio installed. The builds for this + configuration are placed in a separate "binstatic" directory. </li> + <li><strong>AStyle Dll </strong>builds the Artistic Style program as a Dynamic Link Library (AStyle.dll). This will + also build an export library and a static library for linking the dll. </li> + <li><strong>AStyle Java </strong>builds the Artistic Style program as a Dynamic Link Library (AStylej.dll) that can + be called from a Java program. The Java Development (JDK) is required for the project to compile. The Project + Properties must have an include path to the JDK include and include/win32 directories. This is set in "Project + > Properties > C/C++ > General > Additional Include Directories". The default setting + is for the JDK to be installed in the default directory, but it may not be the most current release. The output + DLL can also be called from a C++ or C# program.</li> + <li><strong>AStyle Lib </strong>builds the Artistic Style program as a Static Library (libAStyle.lib). This can be + statically linked to a calling program.</li> + </ul> + + <h3 id="_Other_Development_Environments">Other Development Environments</h3> + + <p> + To use other development environments a project file must be built.</p> + <ul> + <li>Create a project using the development environment.</li> + <li>Add to the project all the .cpp and .h files in the "src" directory.</li> + <li>The Compiler Options section discusses the compiler options to use.</li> + <li>Compile.</li> + </ul> + + <h3 id="_Compiler_Options">Compiler Options</h3> + + <p> + No macro definitions are required to compile the executable. To compile as a static or shared (dynamic) library + define the macro ASTYLE_LIB. To compile a Java shared (dynamic) library define the macro ASTYLE_JNI. The + option ASTYLE_NO_EXPORTS is sometimes needed for static libraries to prevent compiler error and warning + messages. Use the appropriate compiler and linker options to compile the static or shared library. Add debug + options to compile the debug versions.</p> + <p> + Artistic Style is a small program and it is best to optimize for speed. The debug configurations are not usually + optimized. To optimize for speed in the release configurations, use the macro NDEBUG to remove asserts. If + necessary, use an option to activate the C++11 standards (-std=c++11 or -std=c++0x on most compilers). Use an + option that allows inline function expansion. Runtime Type Information (RTTI) is NOT needed and exceptions are + NOT used. Use whole program optimization if your compiler supports it. There may be other options you can use + depending on the compiler. </p> + <p> + </p> + + <p style="margin-left: -0.4in; text-align: center;"> + <a href="http://sourceforge.net/projects/astyle"> + <img src="http://sflogo.sourceforge.net/sflogo.php?group_id=2319&type=16" alt="" /> + </a></p> + + <p> + </p> + <p> + </p> + +</body> + +</html> + diff --git a/astyle/doc/news.html b/astyle/doc/news.html new file mode 100755 index 0000000000000000000000000000000000000000..ebe7b948d3ba1abcb8662545a9b36b22a2c886ab --- /dev/null +++ b/astyle/doc/news.html @@ -0,0 +1,660 @@ +<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01//EN" "http://www.w3.org/TR/html4/strict.dtd"> + +<html lang="en" xmlns="http://www.w3.org/1999/xhtml"> + +<head> + <title>Artistic Style - News</title> + <meta http-equiv="Content-Language" content="en-us" /> + <meta http-equiv="Content-Type" content="text/html; charset=us-ascii" /> + <link href="favicon.ico" rel="shortcut icon" type="image/x-icon" /> + <link href="styles.css" rel="stylesheet" type="text/css" /> +</head> + +<body> + + <h1>Artistic Style News</h1> + + <p> + </p> + + <h3>Artistic Style 3.0 (April 2017)</h3> + + <p> + In the Artistic Style documentation, in General Information, Other Considerations, there is a list of + terminology used for special characters used in programming. The terms used by Artistic Style have been + different than is used by Visual Studio, Clang, and others. In this release the terms used by Artistic Style + have been changed to the ones most commonly used in programming documentation. The following chart indicates + the changes.</p> + + <center> + <table> + <thead> + <tr> + <td><strong>NEW</strong></td> + <td></td> + <td><strong>OLD</strong></td> + </tr> + </thead> + <tbody> + <tr> + <td>braces or curly braces</td> + <td> { } </td> + <td>brackets</td> + </tr> + <tr> + <td>parens or round brackets</td> + <td> ( ) </td> + <td>parens</td> + </tr> + <tr> + <td>square brackets</td> + <td> [ ] </td> + <td>block parens</td> + </tr> + <tr> + <td>angle brackets</td> + <td> < > </td> + <td>angle brackets</td> + </tr> + </tbody> + </table> + </center> + + <p> + Parens and angle brackets do not change. Brackets has been changed to braces. Block parens has been changed to + square brackets. Brackets can now collectively refer to the group containing round brackets (parens), square brackets, + and angle brackets. The documentation has been updated and the variable names in the source code have been + changed. </p> + <p> + There are four options affected by the change, "break-closing-brackets", "add-brackets", "add-one-line-brackets", + and "remove-brackets". These have been changed to the corresponding "break-closing-braces", + "add-braces", "add-one-line-braces", and "remove-braces". Also, the option "max-instatement-indent" + has been changed to "max-continuation-indent". The old options and method names have been depreciated, + but will continue to be accepted for the next several releases. </p> + <p> + The source code now uses the C++11 standard. Compilers that need a standard declared should use C++11. Visual + Studio 2010 is currently still currently supported. The classes were made independent of the containing + source code files (the source files contain multiple classes). The dependency on global variables in the console + build was removed. </p> + <p> + A new option, "indent-after-parens", will indent continuation lines following lines that contain an + opening paren '(' or an assignment '='. This includes function definitions and declarations + and return statements. This option may be preferred for editors displaying proportional fonts.</p> + <p> + A new option, "attach-closing-while", will attach the closing "while" of a + "do-while" statement to the closing brace. It has precedence over both the brace style and the break + closing braces option. </p> + <p> + The option "break-closing-braces" has been included in "style=stroustrup". This is the + correct style according to <a href="https://en.wikipedia.org/wiki/Indent_style#Variant:_Stroustrup" target="_blank" + title="open new window">Wikipedia</a>. The new option "attach-closing-while" is not included in + the style but can be used if you want. If there is a problem with the new format, change to the K&R style + using the same options as for Stroustrup.</p> + <p> + If you are using Windows XP, there is a download file available that has an XP compatible executable. Artistic + Style will still compile with Visual Studio 2010.</p> + <p> + Thanks to Jochen Tucht and Matthew Woehlke for their contributions.</p> + <p> + The following are additional topics.</p> + + <h4>Version 3</h4> + + <p> + Artistic Style was written in the 1990's when personal computers were much slower and compilers were not as + sophisticated as today. It used a lot of global variables instead of class members. In previous releases, classes + were created for the astyle_main.h source code. With this release, the classes have been made independent + of the source file containing them and the shared and global data has been eliminated. The classes could now be + separated into separate source files. They have not been actually separated because it seems more convenient + to leave them combined.</p> + <p> + As explained previously, the terminology for special characters has been changed to agree with various + development environments and compilers. The variable and method names in the source code were changed as well + as the documentation. This was a major renaming. If not for the "rename" refactoring feature in Visual + Studio, and the AStyleTest programs, it would probably not have been attempted.</p> + <p> + Artistic Style has also started using C++11. Older compiler versions and compilers without C++11support cannot + be used. If your compiler requires a compiler directive for C++, such as -std=c++11 or -std=c++0x, it will + need to be used. </p> + + <h4>Library File Names</h4> + + <p> + The shared library object (DLL) compile was originally intended to be a local library used by a single program. + Users could update the library at their convenience. Recently, it has started being distributed as a system library + for some distributions. In the past was not maintained for doing this. Since it is already being offered as + a distribution, the library soname on Linux has been standardized. </p> + <p> + It can still be used as a local or a static library if you want to control the changes. Or the system library + can be used. The system library version, of course, may change at any time. With this release the system + library will be available on Debian based systems, as well as possibly others.</p> + <p> + The Windows library name has been changed also. This Windows version is AStyle30.dll. The "30" refers + to the Artistic Style release number "3.0". The Linux library name is a soname version number, not the + Artistic Style release number.</p> + + <h4>Artistic Style Wx</h4> + + <p> + There is a new GUI test program AStyleWx that uses wxWidgets. This replaces the old AStyleWin program. AStyleWx + is multi-platform and has more features simply because they are easier to implement with wxWidgets.</p> + <p> + It has download files and a website in a new sub-project directory of Artistic Style. The downloads contain + source code, documentation, and scripts. The Windows download contains an executable. The needed Artistic Style + source files are included. </p> + <p> + It is licensed under the MIT license. The source code may be used and modified for any purpose you + choose. Developers using Artistic Style in another project may use any part of AStyleWx in their project. The + modified source code does NOT need to be made available to others.</p> + + <h4>Code::Blocks Support</h4> + + <p> + Code::Blocks is a free, open-source cross-platform IDE that supports multiple compilers. It currently gets over + 100,000 downloads per week. It is used by Artistic Style to test compilers on various systems. Code::Blocks build + files for several free compilers are now provided with the Artistic Style release. The "Install Information" + contains additional information.</p> + + <h4>Embarcadero Compiler</h4> + + <p> + Embarcadero is offering a new, free, BCC32C C++ compiler. It includes C++11 language support, the Dinkumware + Standard Template Library, and the Embarcadero Runtime Library. Included are a linker, a + resource compiler, and a number of command line tools. It is currently for Win32 only. There is more + information at their <a href="https://www.embarcadero.com/free-tools/ccompiler" target="_blank" + title="open new window">Free Tools</a> web page. They are also currently offering a free debugger and two + different + development environments.</p> + + <h4>Naming Conventions</h4> + + <p> + If you use cppcheck, it has an add-on to check naming standards for functions and variables by using regular + expressions. Cppcheck must be run first to generate ".dump" files. The Python program, naming.py, + can then be run to check the names. It is basically a shell that you will probably want to modify for regular + use. The add-ons must be installed with cppcheck for naming.py to be available.</p> + + <h4>WinMerge 2011</h4> + + <p> + WinMerge 2011 is a fork of the original WinMerge application published on SourceForge by Thingamahoochie + Software. It is has removed the ATL/MFC dependencies and added some useful features. It uses Artistic Style + to format the source code.</p> + + <h4>Whatstyle</h4> + + <p> + Whatstyle finds a code format style that fits given source files. This program looks at your source code and + generates a style definition that fits its original formatting style as closely as possible. + Several formatters and programming languages are supported. It is written in Python and has an interesting + method for finding the style options. + </p> + + <h3>Artistic Style 2.06 (December 2016)</h3> + + <p> + A new bracket style option, "style=mozilla", has been added. It uses linux brackets with + opening brackets broken from classes, structs, enums, and function definitions. Brackets are attached to everything + else, including namespaces, arrays, and statements within a function.</p> + <p> + A new option, "break-one-line-headers" will break a header (if, while, else, etc...) from a following + statement on the same line. There is more information in the "Formatting Options" section + of the documentation. + </p> + <p> + A new option, "pad-comma", will add a space following a comma. The option "pad-oper" + has not been changed and will also add a space following a comma.</p> + <p> + A new option, "indent-continuation", will add extra indents to continuation lines following a line that + ends with an opening paren '(' or an assignment '='. This includes function definitions and declarations. + There is more information in the "Indentation Options" section of the documentation.</p> + <p> + All spaces before a comma are now removed. Use the "disable formatting" comment tags if there are arrays + with vertical alignment where this is not wanted.</p> + <p> + A correction has been made to the Pico style indentation of one line blocks. And there is a fix to always compute + the indentation of a one line block. If you use Pico style with an indentation greater than 2, you may have a + lot of changes made to the code.</p> + <p> + New Objective-C options "pad-return-type" and "unpad-return-type" will add or remove space padding after + the Objective-C return type in a method definition. They are described in the "Objective-C" section of the + documentation.</p> + <p> + New Objective-C options "pad-param-type" and "unpad-param-type" will add or remove space padding after + the Objective-C parameter type in a method definition. They are described in the "Objective-C" section of the + documentation.</p> + <p> + The Objective-C "align-method-colon" option is now applied to Objective-C method calls in + addition to method declarations and definitions. The method call colons will be aligned, if possible. If this + option is not declared, the method calls will align on the first keyword. See the astyle documentation for an + example.</p> + <p> + The Objective-C "align-method-colon" has been changed for long keywords. + For multi-line arguments when the first keyword is shorter than the others the colons are aligned on the + longest line instead of the first line. The alignment includes room for the indentation. This aligns all colons + after the first line for a better appearance. Arguments that do not have a short keyword in the first line will + remain the same. This style conforms to the Google Objective-C style.</p> + <p> + Processing for C++14 single-quote digit separators has been added.</p> + <p> + Translations have been added for Bulgarian, Estonian, Greek, Hungarian, Norwegian, and Romanian. The translations + were done with an automated translation program, Google Translate, so they may not be the best translation possible. + The translations are at the end of ASLocalizer.cpp in the form of an English-Translation pair. If you correct + a translation, send the source as a bug report and it will be included in the next release. To add a language, + see "Internationalization" in the "General Information" section of the documentation.</p> + <p> + The C# example, in the Developer Information has been updated. Objects for the AStyle callback functions are no + longer required. These have been removed and the delegates used instead.</p> + <p> + There is a new C# example in the Developer Information, that loads the AStyle shared library using explicit linking. + This allows the shared library name to be dynamically changed so that a program compiled with "Any CPU" + can load + either a 32-bit or 64-bit shared library at run-time. It runs on both Windows and Linux.</p> + <p> + Visual Studio Code, the text editor from Microsoft, has an Artistic Style extension. The extension runs from the + Visual Studio Code menu and is controlled by entries in the User Settings file. It can be installed from Visual + Studio Code. There are links to the websites on the Artistic Style Links page. </p> + <p> + Thanks to David Faure for his contribution.</p> + <p> + The following are additional topics.</p> + + <h4>New Software License</h4> + + <p> + The Artistic Style software license has changed. It is now under the MIT license. This is a permissive license + which can be used in proprietary software and does NOT require modified Artistic Style source code be made available. + It is compatible with the GNU General Public License (GPL) and most other software licenses. The change was made + to remove restrictions on using the software and to make it available for any project that wants to + use it.</p> + + <h4>Visual Studio 2015 and 2017 UTF-8 Files</h4> + + <p> + In order to be used on both Linux and Windows, the ASLocalizer.cpp UTF-8 file in Artistic Style does not + contain a Byte Order Mark (BOM). With Visual Studio 2015 there has been a change in how UTF-8 files + without a BOM are processed. The new procedure is described + <a href="https://blogs.msdn.microsoft.com/vcblog/2016/02/22/new-options-for-managing-character-sets-in-the-microsoft-cc-compiler/" + target="_blank" title="open new window">here</a>. It affects only the language translations in the ".exe" + file. The shared libraries and static libraries are not affected. It is necessary only if you are using a translation + other than English.</p> + + <p> + In addition to the "auto detect" option in Tools > Options... > Text Editor > General, an + additional compiler option is required. The option "/source‑charset:utf‑8" must be added + to the project properties at C++ > Command Line > Additional Options. Since the non‑unicode files + in Artistic + Style are ASCII, the option can be applied to the entire project instead of just one file. This option has been + added in the files distributed with Artistic Style. There is also a new "/validate‑charset" option, + which gets turned on automatically with the above option. This switch enables the validation of the UTF-8 input + files.</p> + <p> + This compiler option was not available until Update 2 of Visual Studio. If you are using an earlier version of + 2015, a BOM should be added to the file using File > "Advanced Save Options". Change the encoding + to "Unicode (UTF-8 with signature) - Codepage 65001". </p> + <p> + In the above "Visual C++ Team Blog" Microsoft mentions that in a future major release of the compiler, + they would like to change the default handling of BOM-less files to assume UTF-8.</p> + + <h4>Assignment Operator Alignment</h4> + + <p> + Visual Studio 2013 and 2015 have an Edit option "Align Assignments" that will align assignment operators + across multiple lines. There is also an extension named "Code alignment" that will align the code on + other items as well. Other development environments may have something similar. These will selectively align the + data and allow for customization of the format.</p> + <p> + These options and extensions can be used with Artistic Style. If you choose to do this, the space padding will + be maintained and the alignment will be preserved.</p> + + <h4>Coding Styles</h4> + + <p> + Coding style, or programming style, is a set of rules or guidelines used when writing the source code. It is + often claimed that following a particular programming style will help in reading and understanding source code + conforming to the style, and help to avoid introducing errors.</p> + <p> + This Artistic Style distribution has a new "file" folder containing AStyle options files for various + coding styles. Using the option files will give approximately the indicated coding style. The files can be used + as they are, or modified as desired.</p> + + <h4>Artistic Style Wx</h4> + + <p> + There is a new GUI test program AStyleWx that uses wxWidgets. This replaces the old AStyleWin program. AStyleWx + is multi-platform and has more features simply because they are easier to implement with wxWidgets.</p> + <p> + It has download files and a website in a new sub-project directory of Artistic Style. The downloads contain + source code, documentation, and scripts. The Windows download contains an executable. The needed Artistic Style + source files are included. </p> + <p> + It is licensed under the MIT license. The source code may be used and modified for any purpose you + choose. Developers using Artistic Style in another project may use any part of AStyleWx in their project. The + modified source code does NOT need to be made available to others.</p> + + <h4>Windows XP</h4> + + <p> + The executable in the Windows distribution package is now compiled with a Visual Studio version that will no + longer work on Windows XP. Beginning with Visual Studio 2012, auto-vectorization tries to make loops run + faster by automatically vectorizing the code. Auto-vectorization is on by default, and there are no compiler + switches, #pragmas, or hints to disable it. It uses SSE instructions not available in Windows XP. Microsoft ended + support and updates for XP on April 8, 2014, and the usage share percentage continues to decrease.</p> + <p> + To compile on a non-XP machine for use on XP, using a compiler other than Visual Studio should always + produce an XP executable. Using Visual Studio 2010 or earlier should always produce an XP executable. If + you are using Visual Studio 2012, 2013, or 2015 on a non-XP machine, do the following for the Artistic Style + configuration you want to use:</p> + <ul> + <li>"Windows XP Support for C++" must be installed. It is available as an option in the Visual Studio install + and can be installed as a modification to the current install.</li> + <li>In the Artistic Style Properties, change General > Platform Toolset, to "Windows XP" for your Visual + Studio version.</li> + <li>In the Artistic Style Properties, change C/C++ > Preprocessor > Preprocessor Definitions to include + _USING_V110_SDK71_.</li> + <li>Change other Properties if you want, such as Output Directory or Target Name.</li> + <li>Compile. The output should be executable on Windows XP. It will also execute on the later versions of Windows. + </li> + </ul> + <p> + In newer releases of Visual Studio 2015, the "Universal CRT" files have been moved. There is a + notification <a href="https://blogs.msdn.microsoft.com/vcblog/2015/03/03/introducing-the-universal-crt/">here</a>. + To compile using XP there may need to be additional include and library directories added. If the compile gets + errors add the appropriate directories to the project properties.</p> + + <h3>Artistic Style 2.05 (November 2014)</h3> + + <p> + Release 2.05.1 (December 2014) is a maintenance release and no new features were added. A list of changes is in + the Release Notes. The following information is for the original 2.05 release.</p> + + <p> + A new bracket style option, "style=vtk", has been added. It uses indented brackets, like Whitesmith, + except opening brackets for classes, functions, and methods are not indented. A complete description of the VTK + style is available at the "Visualization Toolkit" website (http://www.vtk.org/).</p> + <p> + A new preprocessor indent option "indent-preproc-block" will indent preprocessor block statements one additional + indent. The block must be top-level, or included within a namespace, and there are restrictions on what can be + indented. + The option is described in the "Indentation Options" section of the documentation.</p> + <p> + A new option, "dry-run", will run Artistic Style without updating the files. The report will be output as + usual.</p> + <p> + Formatting of source code may now be disabled for portions of a program by embedding special comment tags in the + program. These are described in a new "Disable Formatting" section of the documentation. They work the + same as in other formatters. There are tags to disable formatting for a block of code, and a tag to disable formatting + of a single line. This should allow any custom formatting to be retained.</p> + <p> + The product version number has been added to the filename of shared library (DLL) compiles. This will allow multiple + versions of a shared library on the same system without conflicts.</p> + <p> + An attribute '__attribute__ ((visibility ("default")))' has been added to exported functions + on Linux shared libraries. This allows the option "-fvisibility=hidden" to be used on dynamic library + compiles. According to the GNU documentation, "Using this feature can very substantially improve linking + and load times of shared object libraries, produce more optimized code, provide near-perfect API export and prevent + symbol clashes. It is strongly recommended that you use this in any shared objects you distribute."</p> + <p> + Improvements have been made in the formatting of C++11 uniform initializers (enclosed by brackets). The opening + bracket will not be space padded unless it is padded initially. The closing bracket will not be broken from the + final line unless it is broken initially. And the known problems with uniform initializers in class constructors + have been fixed.</p> + <p> + The Windows compiler definition ASTYLE_NO_VCX (no Visual Studio exports) has been changed to ASTYLE_NO_EXPORTS. + It is sometimes needed for static libraries on other compilers to prevent error and warning messages.</p> + <p> + Qt and Boost macros foreach, forever, Q_FOREACH, and Q_FOREVER will now be recognized as headers.</p> + <p> + The main documentation for Artistic Style is in HTML format. Until now there has not been a way to display it + from the astyle console program. A new option, "html" or "-!" will display the help documentation in the default + browser. This documentation is more complete than the astyle "help" option. It includes examples, and has an index + for easier navigation. Since astyle is typically run from a script this should allow an easy way to access the + documentation. The option is available only from the command line.</p> + <p> + The new "html" option assumes the documentation is installed in the standard install path. This is /usr/share/doc/astyle/html + for Linux and the path %programfiles%\AStyle\doc for Windows. If it is installed to a different directory, use + the variation "html=<actual_install_path>astyle.html. This option can also be used to open other HTML files. + More information is in the "Command Line Only" section of the documentation.</p> + <p> + The "html" option on Linux uses the script "xdg-open" from the install package "xdg-utils" to find the default + browser. This should be available on most systems. If it is not available on your system you can file a + bug report requesting a change. It would be helpful if you could determine how it is done before filing the report. + You can also file a bug report if the documentation is not installed to the above "default" directories. The HTML + documentation takes quite a bit of effort to maintain and I would like to make it easily available.</p> + <p> + The "help" option has been changed to send the output to stdout instead of stderr. This will allow piping and + redirection of the output. A common way to use the option on Linux is "astyle --help | less", which + will page the display. The "version" option has also been changed to stdout.</p> + <p> + A shared library error handler argument has been changed from "char*" to "const char*". In + some cases this may cause compile errors in a user program until the references have been changed.</p> + <p> + The "Indent Style" topic on Wikipedia states that the "ANSI" style refers to K&R style brackets + and not Allman style as used by Artistic Style. The option "style=ansi" is therefore being deprecated and will + be removed in a future release. Use one of the other long options instead (style=allman, style=bsd, or + style=break).</p> + <p> + Some of the documentation has been removed from the distribution package. It still contains all files needed to + install and run Artistic Style. The included files can be used without an Internet connection.</p> + <p> + There are now build files available for Xcode on Mac. The makefile is still available for those who want it. Both + now use the LLVM Clang compiler. There has been a + change to the makefile debug locations to make them similar to Xcode. The "Install Instructions" have + been updated for both.</p> + <p> + The Python Example in the Developer Information now supports Iron Python. The + programming instructions are sometimes different since the ctypes module works differently. The example script + documents the differences. If you use Python Tools for Visual Studio, it now installs in the Express editions + (beginning with release 2.1). Node.js can also be installed in Visual Studio Express.</p> + <p> + The executable in the Windows distribution package is now compiled with Visual Studio 2013 and will no longer + work on XP. If you are using XP, Artistic Style will need to be recompiled on the XP machine.</p> + <p> + A new <a href="http://www.visualstudio.com/news/vs2013-community-vs" target="_blank" title="open new window">Visual + Studio Community Edition</a> has been released. It is free, combines all of the Express editions into a single + development environment, and allows the addition of Visual Studio extensions. There is an + <a href="https://visualstudiogallery.msdn.microsoft.com/2f3f04cd-2866-4e47-a671-d1cc9cc3fb02" target="_blank" + title="open new window">AStyle Extension</a> available for installation. It has a graphic interface, adds + menu entries, and can be used from within Visual Studio. To install it search the "Extensions and Updates", + "Online" entry for "astyle".</p> + <p> + Thanks to Peter A. Bigot, HyungKi Jeong, David Faure, and Carl Moore for their contributions.</p> + + <h3>Artistic Style 2.04 (November 2013)</h3> + + <p> + With a new Artistic Style release some unchanged source files will be formatted because of changes to Artistic + Style. You may want to format your source before making program changes in order to bring it up to date.</p> + <p> + A new programming language, Objective‑C, has been added to Artistic Style. Four new options, "align‑method‑colon", + "pad‑method‑colon=", "pad‑method‑prefix", and "unpad‑method‑prefix" have been + added to format the methods. The options are described in a new "Objective‑C" section in the documentation. + These new options affect only Objective‑C source code. They have no effect on the other programming + languages.</p> + <p> + Because of the longer continuation indents sometimes needed for Objective‑C, the option "max-instatement-indent" + may need to be increased. If you are not getting the paren and block paren alignment you want, try increasing + this value. The default minimum is 40 and the maximum is 120.</p> + <p> + A new bracket style option, "style=google", has been added. It uses attached brackets and indents the class access + modifiers one-half indent. A complete description of the Google style is available at the google‑styleguide + website (https://code.google.com/p/google-styleguide/). The website has standards for several programming languages + along with a python program to verify the style and an emacs script for using the style.</p> + <p> + A new indent option "indent-modifiers" will indent class access modifiers (public, protected, or 'private) one-half + indent. The rest of the class is not indented. It is described in the "Indentation Options" section of the + documentation.</p> + <p> + Four new bracket modify options, "attach-namespaces", "attach-classes", "attach-inlines", and "attach-extern-c", + can be used to modify your selected bracket style. They are described in a new "Bracket Modify Options" section + of the documentation.</p> + <p> + A new option, "remove-brackets", will remove brackets from conditional statements. The statement must be a single + statement on a single line. It is described in the "Formatting Options" section of the documentation.</p> + <p> + A new option, "indent-preproc-cond", will indent preprocessor conditional statements (#if #elif, #else, #endif). + It is described in the "Indentation Options" section of the documentation. The option "indent-preprocessor" has + been deprecated and will be removed in a future release. Use "indent-preproc-define" instead. The processing of + preprocessor #define statements has not changed.</p> + <p> + A new option, "remove-comment-prefix", will remove a leading '*' from multi-line comments. It is described in + the "Formatting Options" section of the documentation. With the syntax coloring of modern editors a leading '*' + for comment lines is not as useful as it once was. The current trend is toward code that is easier to maintain. + The idea is that a style that is hard to maintain will discourage modification and updating. The converted style + should retain most of the formatting within the comment and result in a comment that is easier to maintain. For + consistency the option also indents multi-line comments that are not preceded by the '*'. This may slightly modify + the indentation of any commented-out code.</p> + <p> + The option "pad-first-paren-out" was fixed to not pad if the following paren is empty. This makes the option consistent + with "pad-paren-out". To fix empty parens that have been padded run with the option "unpad-paren" in addition + to "pad-first-paren-out". This needs to be done only once.</p> + <p> + Processing of C++11 raw string literals has been added.</p> + <p> + The compiler definition ASTYLE_NO_VCX (no Visual Studio exports) has been changed to ASTYLE_NO_EXPORTS and can + be used with any Windows compiler. The Clang compiler needs this option to avoid errors on dynamic libraries. + It removes the "__declspec(dllexport)" + definition from exported functions. Linux compilers do not use this.</p> + <p> + A new shared object (DLL) entry point, AStyleMainUtf16, has been added for processing C# UTF-16 strings. C# does + not have built in functions for converting the UTF-16 strings to UTF-8. This entry point will accept UTF-16 strings, + format the source code, and return UTF-16 strings. The error handling function and version number still use UTF-8 + strings. The C# example program in the "Developer Information" shows the new calling procedure. Changes from the + previous release are marked in the example.</p> + <p> + C# strings are UTF-16 on both Windows and Linux. C# does not use the UTF-32 wchar_t strings on Linux. Qt also + uses UTF-16 on both Windows and Linux, but has built in UTF-8 conversion functions. Qt strings can be converted + to UTF-8 by Qt, or the new entry point can be used. There may be other "managed code" applications on Linux that + use UTF-16.</p> + <p> + The "Links" page has two new sections for links mentioned in previous versions of Artistic Style. It links to + free software and other information.</p> + <p> + The "Developer Information" section has a new example and download for calling Artistic Style from an Objective‑C + program. Since it is another "C" language the only thing needed is to link the program with a library build of + Artistic Style. The example was developed on Windows and Linux using the GNUstep project. Since the example is + a console program the problems with the GNUstep GUI have been avoided. It has not been tested on a Mac, but should + be close to working. The "Developer Information" section also has a new page for "Objective‑C on Windows + and Linux" which has information on compiling and running the example on those systems.</p> + <p> + The executable included in the Windows distribution was compiled with Visual Studio 2010 (platform toolset v100). + Higher releases contain dependencies on Windows API functions that exist only on Windows Vista, Windows 7, and + Windows 8. This means that applications built with a Visual Studio 2012 C++ compiler would fail to load and execute + on Windows XP.</p> + <p> + If you are using Windows Vista or higher, and have a Visual Studio 2012 or higher compiler available, recompiling + will probably result in faster execution. If you use a compiler other than Visual Studio, you can probably get + better execution by compiling using the C++11 standards. Artistic Style uses a lot of string vectors and the new + move semantics will probably result in faster execution.</p> + <p> + Thanks to Evmenov Georgiy, Matthew Woehlke, Jiang, Ruzzz, and beta100100 for their contributions.</p> + + <h3>Artistic Style 2.03 (April 2013)</h3> + + <p> + With a new Artistic Style release some unchanged source files will be formatted because of changes to Artistic + Style. You may want to format your source before making program changes in order to bring it up to date.</p> + <p> + A new option, "max-code-length=#" or "xC#", will limit the length of code on a line. A new option "break‑after‑logical", + or "xL", will modify a line break for conditionals. See the documentation for details.</p> + <p> + A new option, "pad-first-paren-out" or "xd", will pad only the first paren in a series on the outside. See the + documentation for details.</p> + <p> + A new option, "indent=force-tab-tab=#" or "xT#", will allow force tab indents with a tab length that is different + than the indent length. See the documentation for details.</p> + <p> + The short option for delete-empty-lines has changed from "xd" to "xe".</p> + <p> + The C++11 standard for range-based "for" loops, "enum" with a base type, and rvalue references is now supported. + The formatting of rvalue references is determined from the existing "align-pointer" and "align-reference" + options.</p> + <p> + Closing the ending angle brackets of templates is now allowed by the C++11 standard. A new option, "close-templates" + or "xy", will close the whitespace in the angle brackets of template definitions. Be sure your compiler supports + this before making the changes.</p> + <p> + The C/C++ keyword 'extern "C"' in a preprocessor no longer causes an extra indent.</p> + <p> + Formatting of C++/CLI managed pointers (the '^' character) has been added to the "align-pointer" + option.</p> + <p> + The breaking of switch "default" statements has been fixed. The "default" statements + that have been incorrectly broken will be fixed in this release.</p> + <p> + The byte order mark (BOM) has been removed from ASLocalizer.cpp for all platforms. The encoding of the file is + UTF-8. Many Windows editors can now recognize UTF-8 encoding without the BOM. Visual Studio has an option that + needs to be set. With others, such as CodeBlocks, identification is automatic. On Linux, UTF-8 is the default + encoding.</p> + <p> + Translations have been added for Dutch, Finnish, Italian, Japanese, Korean, Polish, Portuguese, Russian, Swedish, + and Ukrainian. The translations were done with an automated translation program, Google Translate, so they may + not be the best translation possible. The translations are at the end of ASLocalizer.cpp in the form of an English‑Translation + pair. If you correct a translation, send the source as a bug report and it will be included in the next release. + To add a language, see "Internationalization" in the "General Information" section of the documentation. Send + the addition as a bug report and it will be included in the next release.</p> + <p> + There is a new Linux makefile for the Clang Compiler. Clang is a free compiler can be installed as a package on + many Linux distributions. Some of its features are fast compiles, low memory use, expressive diagnostic messages, + and GCC compatibility. It includes a static analyzer tool that finds potential bugs in your source code. An experimental + version can be installed on a Windows platform. There is more information in the Install Information + documentation.</p> + <p> + Visual Studio automatically creates an import library and an export file when you link a program that contains + exports. It will do this for even a static library if it contains a __declspec(dllexport) definition. The Artistic + Style library (ASTYLE_LIB) build contains such exports, which causes an import library and export file to be created + when they may not be needed. A new preprocessor definition, ASTYLE_NO_VCX (no Visual Studio exports) can be declared + to eliminate the files from the output. Use this only for static libraries or when the AStyle source is included + in the compile. Do NOT use this when compiled as a shared (dynamic) library. It is effective only for Visual Studio + 2012. It will NOT work with previous versions. It has no effect with other compilers since they require a separate + option to create the import library and export files.</p> + <p> + The executable included in the Windows distribution was compiled with Visual Studio 2010 (platform toolset v100). + Visual Studio 2012 (platform toolset v110) contains dependencies on Windows API functions that exist only on Windows + Vista, Windows 7, and Windows 8. This means that applications built with a Visual Studio 2012 C++ compiler would + fail to load and execute on Windows XP. Artistic Style was therefore compiled with Visual Studio 2010 to work + on computers using Windows XP.</p> + <p> + If you are using Windows Vista or higher, and have the Visual Studio 2012 compiler available, recompiling with + Visual Studio 2012 will probably result in faster execution. The Windows distribution has Visual Studio 2012 project + files available.</p> + <p> + If you use a compiler other than Visual Studio, you can probably get better execution by compiling using the C++11 + standards. Artistic Style uses a lot of string vectors and the new move semantics will probably result in faster + execution. (To use C++11 on GCC and MinGW use the option --std=c++0x). This may change on future compiler + releases.</p> + <p> + The "Developer Information" page has a new example and download for calling Artistic Style from a Python script. + It will run with both Python 2 and Python 3. Using Python 3 shows an example of formatting a Unicode string with + Artistic Style. Unicode strings must be encoded to UTF-8 before formatting and decoded back to Unicode afterward. + The example script shows the technique for doing this. It also shows how to set up the function pointers and allocate + memory in Python.</p> + <p> + If you use Visual Studio on Windows, it can now be used for Python development. Python Tools for Visual Studio + (PTVS) is a free and open source plug-in for Visual Studio 2010 that supports Python and Iron Python. Other interpreters + such Jython can be added. It can be easily switched between Python versions or different interpreters. But the + best thing is the Visual Studio debugging support using the .NET debugger and the normal Visual Studio debugger. + It enables you to set break points, step through functions, change the current statement, inspect local variables, + and perform other operations while debugging. It is best to use it with a project file, a minor irritation for + single page scripts. And there are some minor bugs. But overall it works quite well.</p> + <p> + Thanks to Christopher Sean Morrison, Keith OHara, louis6g, and J for their contributions.</p> + <p> + </p> + <p> + <strong>Previous releases are available in the + <a href="http://astyle.sourceforge.net/newsArchives.html">News Archives</a>.</strong></p> + <p> + </p> + + <p style="margin-left: -0.4in; text-align: center;"> + <a href="http://sourceforge.net/projects/astyle"> + <img src="http://sflogo.sourceforge.net/sflogo.php?group_id=2319&type=16" alt="" /></a></p> + + <p> + </p> + +</body> + +</html> + diff --git a/astyle/doc/notes.html b/astyle/doc/notes.html new file mode 100755 index 0000000000000000000000000000000000000000..7b3746baf0aeb3a58307fe326bf3e962b260aa6f --- /dev/null +++ b/astyle/doc/notes.html @@ -0,0 +1,345 @@ +<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01//EN" "http://www.w3.org/TR/html4/strict.dtd"> + +<html lang="en" xmlns="http://www.w3.org/1999/xhtml"> + +<head> + <title>Artistic Style - Release Notes</title> + <meta http-equiv="Content-Language" content="en-us" /> + <meta http-equiv="Content-Type" content="text/html; charset=us-ascii" /> + <link href="favicon.ico" rel="shortcut icon" type="image/x-icon" /> + <link href="styles.css" rel="stylesheet" type="text/css" /> +</head> + +<body> + + <h1>Artistic Style Release Notes</h1> + + <p> + </p> + + <h3>Artistic Style 3.0 (April 2017)</h3> + + <ul> + <li>Add new option "indent-after-parens" (#396, 152, 108, 79).</li> + <li>Add new option "attach-closing-while" (#177).</li> + <li>Add "style=run-in" as an alternative for "style=horstmann".</li> + <li>Add "break-closing-braces" to "style=stroustrup" (#267).</li> + <li>Add formatting for C++11 trailing return type methods.</li> + <li>Add new class ASPeekStream using RAII to allow early method returns.</li> + <li>Change affected variable names to new AStyle terminology.</li> + <li>Change some vector push_back() statements to emplace_back().</li> + <li>Fix memory leak when using "indent-preproc-define".</li> + <li>Fix sometimes splitting an r-value reference when "pad-oper" is used.</li> + <li>Fix in-statement-indent brace check not always checking a brace (#421).</li> + <li>Fix formatting of C# get/set and add/remove when braces are attached (#430).</li> + <li>Fix formatting of C# generic constraints (#430).</li> + <li>Fix padding of C# null conditional operator.</li> + <li>Fix attach-inlines to not attach a brace followed by a run-in comment.</li> + <li>Fix not always breaking lines after "add-braces" (#341).</li> + <li>Fix unpadding the "in" in a foreach statement (#386).</li> + <li>Fix boundary conditions discovered by <a href="http://lcamtuf.coredump.cx/afl/" target="_blank" + title="open new window">american fuzzy lop</a> fuzzer (#370).</li> + <li>Refactoring: + <ul> + <li>Replace NULL with C++11 nullptr.</li> + <li>Rename Utf8_16 class to ASEncoding.</li> + <li>Move ASConsole constructor and destructor from inline to non-inline.</li> + <li>Move console error stream (cerr) from global to ASConsole class.</li> + <li>Move ASConsole pointer in ASOptions from global to a class member.</li> + <li>Move findHeader and findOperator methods from ASBeautifier to ASBase.</li> + <li>Minor changes from PVS-Studio analyzer.</li> + <li>Minor changes from clang-tidy.</li> + </ul> + </li> + </ul> + + <h3>Artistic Style 2.06 (December 2016)</h3> + + <ul> + <li>Add new bracket style option "style=mozilla".</li> + <li>Add new option "break-one-line-headers" (#33, 64, 367).</li> + <li>Add new option "indent-continuation".</li> + <li>Add new option "pad-comma" (#100).</li> + <li>Add removing spaces before a comma (#100).</li> + <li>Add new Objective‑C options "pad-return-type" (-xq) and "unpad-return-type" (-xr).</li> + <li>Add new Objective‑C options "pad-param-type" (-xS) and "unpad-param-type" (-xs).</li> + <li>Add formatting of C++14 single-quote digit separators (#337).</li> + <li>Add indentation for CORBA IDL module statement (#414).</li> + <li>Add translations for Bulgarian, Estonian, Greek, Hungarian, Norwegian, and Romanian.</li> + <li>Remove lineend option from formatCinToCout function.</li> + <li>Improve align-method-colon and apply to Objective‑C method calls.</li> + <li>Improve recognition of header guards in preprocessor statements.</li> + <li>Improve recognition of C++11 uniform initializer brackets (#381, 411, 415).</li> + <li>Improve the processing of quoted strings and verbatim strings.</li> + <li>Change align-method-colon short first line to align on the longest line instead of the first line.</li> + <li>Change to not break empty one line brackets to support new "break-one-line-headers".</li> + <li>Change add-brackets to not add to one line blocks to support new "break-one-line-headers".</li> + <li>Change add-brackets to not add to one line statements in support new "break-one-line-headers".</li> + <li>Fix not recognizing an escaped space character within a quote (#403).</li> + <li>Fix not recognizing "else" brackets as COMMAND_TYPE (#400).</li> + <li>Fix attaching "if" statements to a #else preprocessor directive (#356).</li> + <li>Fix not clearing global variables for a new file (#364).</li> + <li>Fix not recognizing an rvalue reference in a template (#404).</li> + <li>Fix breaking a line when processing the first line of a file (#400).</li> + <li>Fix breaking a line in an exponential (#392).</li> + <li>Fix indentation of an "enum" without following brackets (#401, 384).</li> + <li>Fix indentation of arguments using preceding commas (#355).</li> + <li>Fix indentation of Pico style one line blocks.</li> + <li>Fix not padding header for "new" or "delete" followed by parens.</li> + <li>Fix template variable not being cleared at end of a statement (#380).</li> + <li>Fix "close-templates" to only close ending angle brackets (#375).</li> + <li>Fix pad-oper to not pad a + or - following an open bracket (#378).</li> + <li>Fix C# to recognize "using" as a header.</li> + <li>Fix C# to always recognize "forever" as a header.</li> + <li>Fix Pico style not always computing the indentation for one line blocks.</li> + <li>Fix indentation of Objective-C @interface statement (#333).</li> + <li>Fix assert error when Objective-C "@" is followed by whitespace.</li> + <li>Fix end of line comments for "pad-method-prefix" and "unpad-method-prefix".</li> + <li>Fix end of line comments for "pad-method-colon".</li> + <li>Refactoring: + <ul> + <li>Consolidate scattered ASFormatter conditional statements into a padParenObjC method.</li> + <li>Remove BracketMode STROUSTRUP_MODE and change it to LINUX_MODE.</li> + <li>Remove ASBase methods from being inlined as class definitions.</li> + <li>Replace C char arrays in astyle_main.cpp with C++ strings.</li> + <li>Return language translation as a mutable variable.</li> + <li>Portability changes for additional compiler support (#352).</li> + <li>Minor changes based on results of the Clang-Tidy. </li> + </ul> + </li> + </ul> + + <h3>Artistic Style 2.05.1 (December 2014)</h3> + + <ul> + <li>Fix incorrectly reporting files containing disabled formatting as being formatted.</li> + <li>Fix incorrect handling of quoted arguments in the options file (#321).</li> + <li>Fix error in identifying an enum return type as an enumeration (#322, 323).</li> + <li>Fix error in identifying an enum argument as an enumeration (#327).</li> + <li>Fix recognition of Qt keywords when used as variables in C++ (#329).</li> + <li>Fix recognition of a pointer in a C++ cast (#316).</li> + <li>Fix removing trailing whitespace after a changed pointer or reference cast.</li> + </ul> + + <h3>Artistic Style 2.05 (November 2014)</h3> + + <ul> + <li>Add new bracket style option "style=vtk" (#155).</li> + <li>Add new option "indent-preproc-block" to indent blocks of preprocessor directives (#21, #114, #229, + #242, #294).</li> + <li>Add new option, "dry-run", to run AStyle without updating the files (#184, #285).</li> + <li>Add new options, "html" (-!") and "html=###", to display the HTML help documentation in the default browser. + </li> + <li>Add tags "*INDENT-OFF*" and "*INDENT_ON*" to disable formatting of source code blocks + (#2, #47, #55, #78, #110, #176).</li> + <li>Add tag *NOPAD* to disable selected formatting on a single line.</li> + <li>Add '__attribute__ ((visibility ("default")))' to Linux exported functions.</li> + <li>Remove option "style=ansi" and make it depreciated (#146).</li> + <li>Remove fix for broken 'case' statements from release 2.02.1, Nov 21, 2011.</li> + <li>Improve Korean translation (#256).</li> + <li>Change shared libraries to include the version number as part of the file name (#264)</li> + <li>Change "help" display to stdout to allow piping and redirection (#63).</li> + <li>Change "version" display to stdout. </li> + <li>Change headers to include foreach, forever, Q_FOREACH, and Q_FOREVER (#98, #154).</li> + <li>Change compiler definition ASTYLE_NO_VCX (no Visual Studio exports) to ASTYLE_NO_EXPORTS.</li> + <li>Change shared library error handler argument from "char*" to "const char*".</li> + <li>Fix not recognizing noexcept, interrupt, and autoreleasepool as pre-command headers (#225, #259).</li> + <li>Fix formatting of C++11 uniform initializer brackets (#253, #257, #260, #284).</li> + <li>Fix to not automatically space pad C++11 uniform initializer brackets (#275).</li> + <li>Fix formatting of enums with leading commas (#159, #179, #270).</li> + <li>Fix formatting of logical && operator in class initializers (#290).</li> + <li>Fix flagging a 'const' variable as a 'const' method (#275).</li> + <li>Fix piping and redirection adding an extra character to the output (#245, #252, #305). </li> + <li>Fix "indent-modifiers" to attach class access modifiers to Horstmann style brackets. </li> + <li>Fix ASFormatter to correctly recognize the end of a C++ raw string literal (#261).</li> + <li>Fix to recognize C++11 "enum class" as an enum (#303).</li> + <li>Fix indent of C++11 "noexecpt" statements within a class (#260, #304).</li> + <li>Fix not resetting templateDepth when a template was not found (#295).</li> + <li>Fix formatting of multiplication in a block paren (#144).</li> + <li>Fix whitespace padding when formatting an rvalue references (#297).</li> + <li>Fix to recognize an rvalue reference without a name (#265).</li> + <li>Fix to not identify an operator overload method as a calculation (#296).</li> + <li>Fix concatenating multiplication with a pointer dereference (#291).</li> + <li>Fix recognition of a pointer dereference following a question mark (#213).</li> + <li>Fix extra space after a trailing reference type (#300).</li> + <li>Fix _asm blocks not being identified as a block opener and the variable not cleared on exit (#163).</li> + <li>Fix indentation of line comments before a "class" opening bracket.</li> + <li>Fix indentation of line comments before a "namespace" opening bracket.</li> + <li>Fix isBracketType() method to correctly process a NULL_TYPE.</li> + <li>Fix unpad-paren to recognize additional variables (#43, #132, #143). </li> + <li>Fix indentation of C# "let" statements.</li> + <li>Fix a few omissions with "fill-empty-lines".</li> + <li>Fix file read to read 64K blocks of data.</li> + <li>Refactor to un-obfuscate (clarify) the code, and improve design and decomposition: + <ul> + <li>Extract class Utf8_16 from ASConsole. </li> + <li>Replace Linux dependency on iconv with a Utf8_16 class for ASLibrary.</li> + <li>Move global "using" statements to the astyle namespace in astyle.h and ASLocalizer.h. </li> + <li>Move shared library declarations from astyle.h to astyle_main.h.</li> + <li>Move indentable macros from ASEnhancer to ASResource and create static pairs.</li> + <li>Simplify ASBeautifier procedure to identify the colon (:) type.</li> + <li>Major refactoring in ASBeautifier to create separate variables for an enum, a class statement and a class initializer.<br /> + This was needed to fix the processing of C++11 uniform initializers in a class initializer. + </li> + <li>Minor changes to ASFormatter and ASBeautifier based on results of the Clang analyzer. </li> + <li>Change several methods in astyle_main to "const".</li> + </ul> + </li> + </ul> + + <h3>Artistic Style 2.04 (November 2013)</h3> + + <ul> + <li>Add new programming language Objective‑C.</li> + <li>Add new bracket style option "style=google" (-A14). </li> + <li>Add new option "indent-preproc-cond" (xw) to indent preprocessor conditional statements (#118). </li> + <li>Add new bracket modify options "attach-namespaces", "attach-classes", "attach-inlines", and "attach-extern-c". + </li> + <li>Add new option "indent-modifiers" (-xG) to indent class access modifiers one-half indent (#130). </li> + <li>Add new option "remove-brackets" (-xj) to remove brackets from single line conditional statements.</li> + <li>Add new option "remove-comment-prefix" (-xp) to remove the leading '*' from multi-line comments. </li> + <li>Add new option "align-method-colon" (-xM) to align Objective‑C method colons. </li> + <li>Add new option "pad-method-colon=#" (-xP#) to space pad Objective‑C method colons. </li> + <li>Add new options "pad-method-prefix" (-xQ), and "unpad-method-prefix" (-xR) to pad the Objective‑C "-" and + "+" method prefix. </li> + <li>Add new dll entry point AStyleMainUtf16 for processing C# UTF-16 strings. </li> + <li>Add formatting of C++11 raw string literals (#222). </li> + <li>Add "style=knf" as an alternative to "style=linux".</li> + <li>Remove depreciated "bracket=" options.</li> + <li>Improve recognition and formatting of pointers and references (#174 and other changes). </li> + <li>Improve the recognition of block-opening brackets.</li> + <li>Improve code using a static code analyzer (#195).</li> + <li>Change "max-code-length" to include Objective‑C methods.</li> + <li>Change "indent-elseifs" and "break-blocks" to look ahead only if in command-type brackets (speed improvement). + </li> + <li>Fix linux bracket styles to break the opening bracket in inline function definitions (#185). </li> + <li>Fix indentation of switch block comments (#164). </li> + <li>Fix enums to indent with tabs when requested (#92, #121). </li> + <li>Fix formatting of rvalue reference without a name in a declaration (#219). </li> + <li>Fix "pad-first-paren-out" to not pad if the following parens are empty (#232). </li> + <li>Fix end-of-statement reset when comments follow closing bracket.</li> + <li>Fix the ASBeautifier active and waiting stacks to delete the ASBeautifier objects before deleting the pointers. + </li> + <li>Fix ASBeautifier "init" to delete the tempStack vectors before deleting the tempStack.</li> + <li>Fix Linux piping problem by changing "cin" input to build a stringstream before formatting. </li> + <li>Fix to identify the correct bracket type when 'extern "C"' is part of the enum definition. </li> + <li>Fix to clear 'extern "C"' variables when the block is closed. </li> + <li>Fix unindented 'extern "C"' to not indent when in a #else preprocessor directive.</li> + <li>Fix not always correctly formatting linux type brackets for enum blocks.</li> + <li>Fix align-pointer in a range-based for statement (#217).</li> + <li>Fix pointer-reference argument alignment to correctly position a following comment (#235).</li> + <li>Fix to not attach a bracket to a line ending in a backslash '\' (#186, #214, #220). </li> + <li>Fix to recognize templates using multiple lines (#85, #87, #136).</li> + <li>Fix formatting of template continuation lines (#85, #87, #136).</li> + <li>Fix to allow '^' as an array operator (#233). </li> + <li>Fix an "enum" argument being mistaken for an enumeration (#211).</li> + <li>Fix to recognize a non-instatement array after a "},{" sequence.</li> + <li>Fix "pad-oper" to not pad before a following comma. </li> + <li>Fix recognition of an operator when the calculation contains a bitwise "not" '~' (#166).</li> + <li>Fix to allow a preprocessor statement within a preprocessor define (#238).</li> + <li>Fix preprocessor comparison to check for whole words (#246).</li> + <li>Fix "add-brackets" when a line contains more than one paren pairs (#181).</li> + <li>Fix to allow Mac old CR line endings in the options file (#129).</li> + <li>Refactor to aid debugging and improve design and decomposition: + <ul> + <li>Move ALL preliminary indentation calculations to computePreliminaryIndentation() in ASBeautifier.</li> + <li>Move calculation of 'force tab' indents to preLineWS() in ASBeautifier. </li> + <li>Combine methods init() and init(ASSourceIterator*) in ASBeautifier.</li> + <li>Extract method adjustParsedLineIndentation() in ASBeautifier.</li> + <li>Extract method parseCurrentLine() in ASEnhancer. </li> + <li>Remove astyle_main.cpp unused functions getFilesUnchanged, getOptionsFileRequired, and setOptionsFileRequired. + </li> + </ul> + </li> + </ul> + + <h3>Artistic Style 2.03 (April 2013)</h3> + + <ul> + <li>Add new option "indent=force-tab-x=#" (-xT#) to allow a tab length that different from the indent length (3430662). + </li> + <li>Add new option, "pad-first-paren-out" (xd), to pad only the first paren in a series on the outside (3350356). + </li> + <li>Add new option "max-code-length=#" (-xC#) to limit the length of code on a line. </li> + <li>Add new option "break-after-logical" (-xL) to modify a "max-code-length" line break for conditionals. </li> + <li>Add new option "close-templates" (-xy) to close whitespace in the angle brackets ">" of template + definitions.</li> + <li>Add formatting of C++ rvalue references (&&) using the existing "align-pointer" and "align-reference" + options.</li> + <li>Add formatting of C++/CLI managed pointers (the "^" character) to the "align-pointer" option.</li> + <li>Add translations for Dutch, Finnish, Italian, Japanese, Korean, Polish, Portuguese, Russian, Swedish, and Ukrainian. + </li> + <li>Remove byte-order-mark from ASLocalizer.cpp.</li> + <li>Change the short option for delete-empty-lines from "xd" to "xe".</li> + <li>Change the ASTYLE_LIB option to remove __declspec for a Visual C static library when ASTYLE_NO_VCX is also declared. + </li> + <li>Change to remove any space padding in a pointer to pointer (**).</li> + <li>Fix "break-elseifs" to format one-line "if" and "else" statements the same as when the option is not used. + </li> + <li>Fix "break-elseifs" to break else-if statements when "keep-one-line-statements" also is requested. </li> + <li>Fix "break-elseifs" to correctly format comments preceding the else-if. </li> + <li>Fix C# not correctly identifying lambda expressions as a command-type bracket.</li> + <li>Fix C# preprocessor statements adding extra empty lines when "break-blocks" is used. </li> + <li>Fix C# padding "get" and "set" statements that are not headers when "break-blocks" is used. </li> + <li>Fix C# to recognize the "#line" statement. </li> + <li>Fix C++11 standard for range-based "for" loops (3458402, 3480095). </li> + <li>Fix C++11 standard for "enum" with a base type (3458402). </li> + <li>Fix C++11 standard for template closing angle brackets (no space required) (3495192). </li> + <li>Fix C/C++ keyword 'extern "C"' in a preprocessor causing an extra indent (1514844, 2953388, 2963382, 3093842, + <span>3467479)</span>. </li> + <li>Fix breaking after a switch "default" statement when "break-elseifs" is used without "keep-one-line-statements" + (<span>3559365</span>). </li> + <li>Fix in-statement arrays to indent correctly when they exceed the "max-instatement-indent". </li> + <li>Fix quote continuation sometimes being processed as a preprocessor directive (3445475).</li> + <li>Fix formatting of some conditional statements on a continuation-line.</li> + <li>Fix Java formatting of generics with wildcards (3428140).</li> + <li>Fix formatting of pointers and references to work with the new "max-code-length" option. </li> + <li>Fix formatting of pointers and references after a template close.</li> + <li>Fix formatting of empty attached brackets (3505002).</li> + <li>Fix C comments beginning a line breaking if they follow a semi-colon (3502700).</li> + <li>Fix "pad-header" not padding "return" and "throw" statements (3509134).</li> + <li>Fix recognition problems with templates.</li> + <li>Fix "struct" return type being mistaken for a struct.</li> + <li>Fix "pad-oper" in java for-each loop.</li> + <li>Fix recognition of a macro multi-line comment (3414970).</li> + <li>Fix bracketTypeStack entries added by #if and #else if the # is separated from the word. </li> + <li>Fix C++ breaking a line on an access modifier in a one-line block when "keep-one-line-blocks" is used. + </li> + <li>Fix memory leak when "ascii" option is used.</li> + <li>Fix memory leak when a preprocessor statement is used without a closing #endif.</li> + <li>Fix preprocessor directive to allow compiling with mingw-x64 compiler.</li> + <li>Fix redirection on Windows so it does not hang when Linux line ends are used (3514712).</li> + <li>Fix redirection on Linux to output the correct line ends (3514712).</li> + <li>Fix non-portable return value on locale name (3452574). </li> + <li>Fix assert errors caused by not checking the text length on the return from peekNextText().</li> + <li>Fix spelling of "depreciated" in help message (3454735).</li> + <li>Refactor to improve design and decomposition: + <ul> + <li>Fix warning messages from Visual Studio static code analysis.</li> + <li>Fix warning messages from cppcheck, except for constructor uninitialized variables (false positive). </li> + <li>Remove astyle_main.h dependency from ASLocalizer.h </li> + <li>Remove appendChar() from the inline functions.</li> + <li>Extract methods for pointer or reference alignment in ASFormatter. </li> + </ul> + </li> + </ul> + + <p> + </p> + <p> + <strong>Previous releases are available in the <a href="http://astyle.sourceforge.net/notesArchives.html">Release + Notes Archives</a>.</strong></p> + <p> + </p> + + <p style="margin-left: -0.4in; text-align: center;"> + <a href="http://sourceforge.net/projects/astyle"> + <img src="http://sflogo.sourceforge.net/sflogo.php?group_id=2319&type=16" alt="" /></a></p> + + <p> + </p> + +</body> + +</html> + diff --git a/astyle/doc/styles.css b/astyle/doc/styles.css new file mode 100755 index 0000000000000000000000000000000000000000..f486e1740d626a8982b5650a9ed2160bb1f6f58d --- /dev/null +++ b/astyle/doc/styles.css @@ -0,0 +1,36 @@ + +/* h1 is a title + * h2 is a subtitle + * h3 is a hanging text title + * h4 is a non-hanging text title + * p.noindent is non-hanging text (text without a title) + * p.contents entries are for the table of contents + * a.contents are table of contents links (not underlined) + * a.links are links (underlined) + * img does not have a border + * pre is a predefined format for formatting code + */ + +/* margin: [top] [right] [bottom] [left] */ + +body { background-color: white; margin: 0.5in 0.8in 0.5in 1.3in; } + +h1 { color: #0000A0; text-align: center; font-style: italic; margin-top: 0.4in; margin-left: -0.5in; } +/* h2.large { color: #0000A0; text-align: center; font-size: x-large; margin-top: 0.4in; margin-left: -0.5in; } */ +h2 { color: #0000A0; text-align: center; font-size: larger; margin-top: 0.4in; margin-left: -0.5in; } +h3 { color: #0000A0; margin-top: 0.4in; margin-left: -0.4in; } +h4 { color: #0000A0; margin-top: 0.3in; } + +/* paragraph classes */ +.noindent { margin-left: -0.4in; } +.contents1 { font-size: 105%; margin: 0; } +.contents2 { margin: 0 0.4in 0 0.4in; } + +a.contents:link, a.contents:visited { color: #0000A0; text-decoration: none; } +a.contents:hover { color: #F00000; text-decoration: none; } +a:link, a:visited { color: #0000A0; text-decoration: underline; } +a:hover { color: #F00000; text-decoration: underline; } + +img { border: none; } + +pre { margin-left: 0.3in; color: navy; font-weight: bold; } diff --git a/astyle/file/allman.ini b/astyle/file/allman.ini new file mode 100755 index 0000000000000000000000000000000000000000..35af58367511db54a3b1323a903059d206efab60 --- /dev/null +++ b/astyle/file/allman.ini @@ -0,0 +1,22 @@ +# Allman Coding Style Options +# Based on an old AStyle release. + +# braces and indent +style=allman +# indent=spaces # this is the default + +# indentation +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs diff --git a/astyle/file/astyle.ini b/astyle/file/astyle.ini new file mode 100755 index 0000000000000000000000000000000000000000..6f0283bb8ce37c7d5c13a02f40158efe75661666 --- /dev/null +++ b/astyle/file/astyle.ini @@ -0,0 +1,32 @@ +# astyle formatting options +# for all projects except AStyleDev example projects +# example projects use style=horstmann and indent=spaces (-A9s) +# for compatibility with Visual Studio: indent=force-tab, min-conditional-indent=0 (-Tm0) +# short options: -A1txn -SxWwM60 -pHk1 -xbO -xQxrxsxMxP2 + +# braces and indent +style=allman +indent=tab +attach-namespaces +# indentation +indent-switches +indent-preproc-block +indent-preproc-define +max-continuation-indent=60 +# padding +pad-oper +pad-header +align-pointer=type +# formatting +break-one-line-headers +keep-one-line-blocks +# objective-c +pad-method-prefix +unpad-return-type +unpad-param-type +align-method-colon +pad-method-colon=after +# other options +lineend=windows +# don't use "other options" (e.g. formatted) in this file +# send them as additional command line options diff --git a/astyle/file/chromium.ini b/astyle/file/chromium.ini new file mode 100755 index 0000000000000000000000000000000000000000..9603e1ba45682db60456fd97b2408c858192f5f9 --- /dev/null +++ b/astyle/file/chromium.ini @@ -0,0 +1,33 @@ +# Chromium Coding Style Options +# https://chromium.googlesource.com/chromium/src/+/master/styleguide/styleguide.md + +# braces and indent +style=google +indent=spaces=2 + +# indentation +indent-switches +indent-continuation=2 +indent-preproc-define +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs +#close-templates + +# objective-c +pad-method-prefix +unpad-return-type +unpad-param-type +align-method-colon +pad-method-colon=none diff --git a/astyle/file/gnu.ini b/astyle/file/gnu.ini new file mode 100755 index 0000000000000000000000000000000000000000..8b99d552cbba3e823b350847a434ecced3c0840d --- /dev/null +++ b/astyle/file/gnu.ini @@ -0,0 +1,23 @@ +# Gnu Coding Style Options +# https://www.gnu.org/prep/standards/html_node/Writing-C.html#Writing-C +# Based on an old AStyle release. + +# braces and indent +style=gnu +indent=spaces=2 + +# indentation +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs diff --git a/astyle/file/google.ini b/astyle/file/google.ini new file mode 100755 index 0000000000000000000000000000000000000000..a55ac8e6e2381c6a8078f61c316e473798f66f6b --- /dev/null +++ b/astyle/file/google.ini @@ -0,0 +1,35 @@ +# Google Coding Style Options +# C++ - https://google.github.io/styleguide/cppguide.html +# Java - https://google.github.io/styleguide/javaguide.html +# ObjC - https://google.github.io/styleguide/objcguide.xml + +# braces and indent +style=google +indent=spaces=2 + +# indentation +indent-switches +indent-continuation=2 +indent-preproc-define +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs +#close-templates + +# objective-c +pad-method-prefix +unpad-return-type +unpad-param-type +align-method-colon +pad-method-colon=none diff --git a/astyle/file/horstmann.ini b/astyle/file/horstmann.ini new file mode 100755 index 0000000000000000000000000000000000000000..30d9d858301367986a89e092177b2e63c9be6abb --- /dev/null +++ b/astyle/file/horstmann.ini @@ -0,0 +1,24 @@ +# Horstmann Coding Style Options +# Obtained from Horstmann source code. + +# braces and indent +style=horstmann +indent=spaces=3 + +# indentation +indent-modifiers +indent-switches +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tab diff --git a/astyle/file/java.ini b/astyle/file/java.ini new file mode 100755 index 0000000000000000000000000000000000000000..68644947f583187da4aa5e6de6fff4a3b6f4b20e --- /dev/null +++ b/astyle/file/java.ini @@ -0,0 +1,22 @@ +# Java Coding Style Options +# Obtained from Java source code. + +# braces and indent +style=java +# indent=spaces # this is the default + +# indentation +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tab diff --git a/astyle/file/linux.ini b/astyle/file/linux.ini new file mode 100755 index 0000000000000000000000000000000000000000..9071c2a8c184cd84b32a4deee1978250c4c066ca --- /dev/null +++ b/astyle/file/linux.ini @@ -0,0 +1,22 @@ +# Linux Coding Style Options +# Obtained from the Linux Kernel BSD. + +# braces and indent +style=linux +indent=tab=8 + +# indentation +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs diff --git a/astyle/file/llvm.ini b/astyle/file/llvm.ini new file mode 100755 index 0000000000000000000000000000000000000000..71d4de62ff96019686fc61e319687c8ca094710b --- /dev/null +++ b/astyle/file/llvm.ini @@ -0,0 +1,32 @@ +# LLVM Coding Style Options +# http://llvm.org/docs/CodingStandards.html + +# braces and indent +style=attach +indent=spaces=2 + +# indentation +indent-continuation=2 +indent-preproc-define +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=name + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs +close-templates + +# objective-c +pad-method-prefix +unpad-return-type +unpad-param-type +align-method-colon +pad-method-colon=none diff --git a/astyle/file/mozilla.ini b/astyle/file/mozilla.ini new file mode 100755 index 0000000000000000000000000000000000000000..f040100a707abf7f599322f1e56ca81f0dbc12fc --- /dev/null +++ b/astyle/file/mozilla.ini @@ -0,0 +1,36 @@ +# Mozilla Coding Style Options +# https://developer.mozilla.org/en-US/docs/Mozilla/Developer_guide/Coding_Style +# NOTE: Function return values should be on a separate line. +# The astyle option are: +# "AlwaysBreakAfterDefinitionReturnType: TopLevel" +# "AlwaysBreakAfterReturnType: TopLevelDefinitions" + +# braces and indent +style=mozilla +indent=spaces=2 + +# indentation +indent-switches +indent-preproc-define +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs +close-templates + +# objective-c +pad-method-prefix +unpad-return-type +unpad-param-type +align-method-colon +pad-method-colon=none diff --git a/astyle/file/stroustrup.ini b/astyle/file/stroustrup.ini new file mode 100755 index 0000000000000000000000000000000000000000..7bf6745367e3857160cb2408ed1d45f23c8ed25e --- /dev/null +++ b/astyle/file/stroustrup.ini @@ -0,0 +1,27 @@ +# Stroustrup Coding Style Options +# Obtained from http://www.stroustrup.com/Programming/PPP-style.pdf. + +# braces and indent +style=stroustrup +attach-closing-while +indent=spaces=5 + +# indentation +indent-modifiers +indent-switches +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +#break-closing-braces # now included in the style +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs + diff --git a/astyle/file/visualstudio.ini b/astyle/file/visualstudio.ini new file mode 100755 index 0000000000000000000000000000000000000000..a11f6305f38a3019f2f9803eac15ef8d3a3df08e --- /dev/null +++ b/astyle/file/visualstudio.ini @@ -0,0 +1,29 @@ +# Visual Studio Coding Style Options +# http://code.visualstudio.com/docs/languages/cpp#_code-formatting + +# braces and indent +style=allman +indent=force-tab-x + +# indentation +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=name + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs + +# objective-c +pad-method-prefix +unpad-return-type +unpad-param-type +align-method-colon +pad-method-colon=none diff --git a/astyle/file/webkit.ini b/astyle/file/webkit.ini new file mode 100755 index 0000000000000000000000000000000000000000..10f78a1c3ee118b0efa6dbf7196fbd094a4dfe16 --- /dev/null +++ b/astyle/file/webkit.ini @@ -0,0 +1,34 @@ +# WebKit Coding Style Options +# https://webkit.org/code-style-guidelines/ +# NOTE: Continuation lines should not be aligned with parens. +# The astyle option is indent-after-parens. + +# braces and indent +style=stroustrup +# indent=spaces # this is the default + +# indentation +indent-after-parens +indent-preproc-define +min-conditional-indent=0 +max-continuation-indent=80 + +# padding +pad-oper +pad-header +unpad-paren +align-pointer=type + +# formatting +break-one-line-headers +keep-one-line-blocks +keep-one-line-statements +convert-tabs +#close-templates + +# objective-c +pad-method-prefix +unpad-return-type +unpad-param-type +align-method-colon +pad-method-colon=none diff --git a/astyle/src/ASBeautifier.cpp b/astyle/src/ASBeautifier.cpp new file mode 100755 index 0000000000000000000000000000000000000000..25b2e53f3686e24a6b99e7b65f27414ec1180466 --- /dev/null +++ b/astyle/src/ASBeautifier.cpp @@ -0,0 +1,3659 @@ +// ASBeautifier.cpp +// Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. +// This code is licensed under the MIT License. +// License.md describes the conditions under which this software may be distributed. + +//----------------------------------------------------------------------------- +// headers +//----------------------------------------------------------------------------- + +#include "astyle.h" + +#include <algorithm> + +//----------------------------------------------------------------------------- +// astyle namespace +//----------------------------------------------------------------------------- + +namespace astyle { +// +// this must be global +static int g_preprocessorCppExternCBrace; + +//----------------------------------------------------------------------------- +// ASBeautifier class +//----------------------------------------------------------------------------- + +/** + * ASBeautifier's constructor + * This constructor is called only once for each source file. + * The cloned ASBeautifier objects are created with the copy constructor. + */ +ASBeautifier::ASBeautifier() +{ + waitingBeautifierStack = nullptr; + activeBeautifierStack = nullptr; + waitingBeautifierStackLengthStack = nullptr; + activeBeautifierStackLengthStack = nullptr; + + headerStack = nullptr; + tempStacks = nullptr; + squareBracketDepthStack = nullptr; + blockStatementStack = nullptr; + parenStatementStack = nullptr; + braceBlockStateStack = nullptr; + continuationIndentStack = nullptr; + continuationIndentStackSizeStack = nullptr; + parenIndentStack = nullptr; + preprocIndentStack = nullptr; + sourceIterator = nullptr; + isModeManuallySet = false; + shouldForceTabIndentation = false; + setSpaceIndentation(4); + setContinuationIndentation(1); + setMinConditionalIndentOption(MINCOND_TWO); + setMaxContinuationIndentLength(40); + classInitializerIndents = 1; + tabLength = 0; + setClassIndent(false); + setModifierIndent(false); + setSwitchIndent(false); + setCaseIndent(false); + setBlockIndent(false); + setBraceIndent(false); + setBraceIndentVtk(false); + setNamespaceIndent(false); + setAfterParenIndent(false); + setLabelIndent(false); + setEmptyLineFill(false); + setCStyle(); + setPreprocDefineIndent(false); + setPreprocConditionalIndent(false); + setAlignMethodColon(false); + + // initialize ASBeautifier member vectors + beautifierFileType = 9; // reset to an invalid type + headers = new vector<const string*>; + nonParenHeaders = new vector<const string*>; + assignmentOperators = new vector<const string*>; + nonAssignmentOperators = new vector<const string*>; + preBlockStatements = new vector<const string*>; + preCommandHeaders = new vector<const string*>; + indentableHeaders = new vector<const string*>; +} + +/** + * ASBeautifier's copy constructor + * Copy the vector objects to vectors in the new ASBeautifier + * object so the new object can be destroyed without deleting + * the vector objects in the copied vector. + * This is the reason a copy constructor is needed. + * + * Must explicitly call the base class copy constructor. + */ +ASBeautifier::ASBeautifier(const ASBeautifier& other) : ASBase(other) +{ + // these don't need to copy the stack + waitingBeautifierStack = nullptr; + activeBeautifierStack = nullptr; + waitingBeautifierStackLengthStack = nullptr; + activeBeautifierStackLengthStack = nullptr; + + // vector '=' operator performs a DEEP copy of all elements in the vector + + headerStack = new vector<const string*>; + *headerStack = *other.headerStack; + + tempStacks = copyTempStacks(other); + + squareBracketDepthStack = new vector<int>; + *squareBracketDepthStack = *other.squareBracketDepthStack; + + blockStatementStack = new vector<bool>; + *blockStatementStack = *other.blockStatementStack; + + parenStatementStack = new vector<bool>; + *parenStatementStack = *other.parenStatementStack; + + braceBlockStateStack = new vector<bool>; + *braceBlockStateStack = *other.braceBlockStateStack; + + continuationIndentStack = new vector<int>; + *continuationIndentStack = *other.continuationIndentStack; + + continuationIndentStackSizeStack = new vector<int>; + *continuationIndentStackSizeStack = *other.continuationIndentStackSizeStack; + + parenIndentStack = new vector<int>; + *parenIndentStack = *other.parenIndentStack; + + preprocIndentStack = new vector<pair<int, int> >; + *preprocIndentStack = *other.preprocIndentStack; + + // Copy the pointers to vectors. + // This is ok because the original ASBeautifier object + // is not deleted until end of job. + beautifierFileType = other.beautifierFileType; + headers = other.headers; + nonParenHeaders = other.nonParenHeaders; + assignmentOperators = other.assignmentOperators; + nonAssignmentOperators = other.nonAssignmentOperators; + preBlockStatements = other.preBlockStatements; + preCommandHeaders = other.preCommandHeaders; + indentableHeaders = other.indentableHeaders; + + // protected variables + // variables set by ASFormatter + // must also be updated in activeBeautifierStack + inLineNumber = other.inLineNumber; + runInIndentContinuation = other.runInIndentContinuation; + nonInStatementBrace = other.nonInStatementBrace; + objCColonAlignSubsequent = other.objCColonAlignSubsequent; + lineCommentNoBeautify = other.lineCommentNoBeautify; + isElseHeaderIndent = other.isElseHeaderIndent; + isCaseHeaderCommentIndent = other.isCaseHeaderCommentIndent; + isNonInStatementArray = other.isNonInStatementArray; + isSharpAccessor = other.isSharpAccessor; + isSharpDelegate = other.isSharpDelegate; + isInExternC = other.isInExternC; + isInBeautifySQL = other.isInBeautifySQL; + isInIndentableStruct = other.isInIndentableStruct; + isInIndentablePreproc = other.isInIndentablePreproc; + + // private variables + sourceIterator = other.sourceIterator; + currentHeader = other.currentHeader; + previousLastLineHeader = other.previousLastLineHeader; + probationHeader = other.probationHeader; + lastLineHeader = other.lastLineHeader; + indentString = other.indentString; + verbatimDelimiter = other.verbatimDelimiter; + isInQuote = other.isInQuote; + isInVerbatimQuote = other.isInVerbatimQuote; + haveLineContinuationChar = other.haveLineContinuationChar; + isInAsm = other.isInAsm; + isInAsmOneLine = other.isInAsmOneLine; + isInAsmBlock = other.isInAsmBlock; + isInComment = other.isInComment; + isInPreprocessorComment = other.isInPreprocessorComment; + isInRunInComment = other.isInRunInComment; + isInCase = other.isInCase; + isInQuestion = other.isInQuestion; + isContinuation = other.isContinuation; + isInHeader = other.isInHeader; + isInTemplate = other.isInTemplate; + isInDefine = other.isInDefine; + isInDefineDefinition = other.isInDefineDefinition; + classIndent = other.classIndent; + isIndentModeOff = other.isIndentModeOff; + isInClassHeader = other.isInClassHeader; + isInClassHeaderTab = other.isInClassHeaderTab; + isInClassInitializer = other.isInClassInitializer; + isInClass = other.isInClass; + isInObjCMethodDefinition = other.isInObjCMethodDefinition; + isInObjCMethodCall = other.isInObjCMethodCall; + isInObjCMethodCallFirst = other.isInObjCMethodCallFirst; + isImmediatelyPostObjCMethodDefinition = other.isImmediatelyPostObjCMethodDefinition; + isImmediatelyPostObjCMethodCall = other.isImmediatelyPostObjCMethodCall; + isInIndentablePreprocBlock = other.isInIndentablePreprocBlock; + isInObjCInterface = other.isInObjCInterface; + isInEnum = other.isInEnum; + isInEnumTypeID = other.isInEnumTypeID; + isInLet = other.isInLet; + modifierIndent = other.modifierIndent; + switchIndent = other.switchIndent; + caseIndent = other.caseIndent; + namespaceIndent = other.namespaceIndent; + braceIndent = other.braceIndent; + braceIndentVtk = other.braceIndentVtk; + blockIndent = other.blockIndent; + shouldIndentAfterParen = other.shouldIndentAfterParen; + labelIndent = other.labelIndent; + isInConditional = other.isInConditional; + isModeManuallySet = other.isModeManuallySet; + shouldForceTabIndentation = other.shouldForceTabIndentation; + emptyLineFill = other.emptyLineFill; + lineOpensWithLineComment = other.lineOpensWithLineComment; + lineOpensWithComment = other.lineOpensWithComment; + lineStartsInComment = other.lineStartsInComment; + backslashEndsPrevLine = other.backslashEndsPrevLine; + blockCommentNoIndent = other.blockCommentNoIndent; + blockCommentNoBeautify = other.blockCommentNoBeautify; + previousLineProbationTab = other.previousLineProbationTab; + lineBeginsWithOpenBrace = other.lineBeginsWithOpenBrace; + lineBeginsWithCloseBrace = other.lineBeginsWithCloseBrace; + lineBeginsWithComma = other.lineBeginsWithComma; + lineIsCommentOnly = other.lineIsCommentOnly; + lineIsLineCommentOnly = other.lineIsLineCommentOnly; + shouldIndentBracedLine = other.shouldIndentBracedLine; + isInSwitch = other.isInSwitch; + foundPreCommandHeader = other.foundPreCommandHeader; + foundPreCommandMacro = other.foundPreCommandMacro; + shouldAlignMethodColon = other.shouldAlignMethodColon; + shouldIndentPreprocDefine = other.shouldIndentPreprocDefine; + shouldIndentPreprocConditional = other.shouldIndentPreprocConditional; + indentCount = other.indentCount; + spaceIndentCount = other.spaceIndentCount; + spaceIndentObjCMethodAlignment = other.spaceIndentObjCMethodAlignment; + bracePosObjCMethodAlignment = other.bracePosObjCMethodAlignment; + colonIndentObjCMethodAlignment = other.colonIndentObjCMethodAlignment; + lineOpeningBlocksNum = other.lineOpeningBlocksNum; + lineClosingBlocksNum = other.lineClosingBlocksNum; + fileType = other.fileType; + minConditionalOption = other.minConditionalOption; + minConditionalIndent = other.minConditionalIndent; + parenDepth = other.parenDepth; + indentLength = other.indentLength; + tabLength = other.tabLength; + continuationIndent = other.continuationIndent; + blockTabCount = other.blockTabCount; + maxContinuationIndent = other.maxContinuationIndent; + classInitializerIndents = other.classInitializerIndents; + templateDepth = other.templateDepth; + squareBracketCount = other.squareBracketCount; + prevFinalLineSpaceIndentCount = other.prevFinalLineSpaceIndentCount; + prevFinalLineIndentCount = other.prevFinalLineIndentCount; + defineIndentCount = other.defineIndentCount; + preprocBlockIndent = other.preprocBlockIndent; + quoteChar = other.quoteChar; + prevNonSpaceCh = other.prevNonSpaceCh; + currentNonSpaceCh = other.currentNonSpaceCh; + currentNonLegalCh = other.currentNonLegalCh; + prevNonLegalCh = other.prevNonLegalCh; +} + +/** + * ASBeautifier's destructor + */ +ASBeautifier::~ASBeautifier() +{ + deleteBeautifierContainer(waitingBeautifierStack); + deleteBeautifierContainer(activeBeautifierStack); + deleteContainer(waitingBeautifierStackLengthStack); + deleteContainer(activeBeautifierStackLengthStack); + deleteContainer(headerStack); + deleteTempStacksContainer(tempStacks); + deleteContainer(squareBracketDepthStack); + deleteContainer(blockStatementStack); + deleteContainer(parenStatementStack); + deleteContainer(braceBlockStateStack); + deleteContainer(continuationIndentStack); + deleteContainer(continuationIndentStackSizeStack); + deleteContainer(parenIndentStack); + deleteContainer(preprocIndentStack); +} + +/** + * initialize the ASBeautifier. + * + * This init() should be called every time a ABeautifier object is to start + * beautifying a NEW source file. + * It is called only when a new ASFormatter object is created. + * init() receives a pointer to a ASSourceIterator object that will be + * used to iterate through the source code. + * + * @param iter a pointer to the ASSourceIterator or ASStreamIterator object. + */ +void ASBeautifier::init(ASSourceIterator* iter) +{ + sourceIterator = iter; + initVectors(); + ASBase::init(getFileType()); + g_preprocessorCppExternCBrace = 0; + + initContainer(waitingBeautifierStack, new vector<ASBeautifier*>); + initContainer(activeBeautifierStack, new vector<ASBeautifier*>); + + initContainer(waitingBeautifierStackLengthStack, new vector<int>); + initContainer(activeBeautifierStackLengthStack, new vector<int>); + + initContainer(headerStack, new vector<const string*>); + + initTempStacksContainer(tempStacks, new vector<vector<const string*>*>); + tempStacks->emplace_back(new vector<const string*>); + + initContainer(squareBracketDepthStack, new vector<int>); + initContainer(blockStatementStack, new vector<bool>); + initContainer(parenStatementStack, new vector<bool>); + initContainer(braceBlockStateStack, new vector<bool>); + braceBlockStateStack->push_back(true); + initContainer(continuationIndentStack, new vector<int>); + initContainer(continuationIndentStackSizeStack, new vector<int>); + continuationIndentStackSizeStack->emplace_back(0); + initContainer(parenIndentStack, new vector<int>); + initContainer(preprocIndentStack, new vector<pair<int, int> >); + + previousLastLineHeader = nullptr; + currentHeader = nullptr; + + isInQuote = false; + isInVerbatimQuote = false; + haveLineContinuationChar = false; + isInAsm = false; + isInAsmOneLine = false; + isInAsmBlock = false; + isInComment = false; + isInPreprocessorComment = false; + isInRunInComment = false; + isContinuation = false; + isInCase = false; + isInQuestion = false; + isIndentModeOff = false; + isInClassHeader = false; + isInClassHeaderTab = false; + isInClassInitializer = false; + isInClass = false; + isInObjCMethodDefinition = false; + isInObjCMethodCall = false; + isInObjCMethodCallFirst = false; + isImmediatelyPostObjCMethodDefinition = false; + isImmediatelyPostObjCMethodCall = false; + isInIndentablePreprocBlock = false; + isInObjCInterface = false; + isInEnum = false; + isInEnumTypeID = false; + isInLet = false; + isInHeader = false; + isInTemplate = false; + isInConditional = false; + + indentCount = 0; + spaceIndentCount = 0; + spaceIndentObjCMethodAlignment = 0; + bracePosObjCMethodAlignment = 0; + colonIndentObjCMethodAlignment = 0; + lineOpeningBlocksNum = 0; + lineClosingBlocksNum = 0; + templateDepth = 0; + squareBracketCount = 0; + parenDepth = 0; + blockTabCount = 0; + prevFinalLineSpaceIndentCount = 0; + prevFinalLineIndentCount = 0; + defineIndentCount = 0; + preprocBlockIndent = 0; + prevNonSpaceCh = '{'; + currentNonSpaceCh = '{'; + prevNonLegalCh = '{'; + currentNonLegalCh = '{'; + quoteChar = ' '; + probationHeader = nullptr; + lastLineHeader = nullptr; + backslashEndsPrevLine = false; + lineOpensWithLineComment = false; + lineOpensWithComment = false; + lineStartsInComment = false; + isInDefine = false; + isInDefineDefinition = false; + lineCommentNoBeautify = false; + isElseHeaderIndent = false; + isCaseHeaderCommentIndent = false; + blockCommentNoIndent = false; + blockCommentNoBeautify = false; + previousLineProbationTab = false; + lineBeginsWithOpenBrace = false; + lineBeginsWithCloseBrace = false; + lineBeginsWithComma = false; + lineIsCommentOnly = false; + lineIsLineCommentOnly = false; + shouldIndentBracedLine = true; + isInSwitch = false; + foundPreCommandHeader = false; + foundPreCommandMacro = false; + + isNonInStatementArray = false; + isSharpAccessor = false; + isSharpDelegate = false; + isInExternC = false; + isInBeautifySQL = false; + isInIndentableStruct = false; + isInIndentablePreproc = false; + inLineNumber = 0; + runInIndentContinuation = 0; + nonInStatementBrace = 0; + objCColonAlignSubsequent = 0; +} + +/* + * initialize the vectors + */ +void ASBeautifier::initVectors() +{ + if (fileType == beautifierFileType) // don't build unless necessary + return; + + beautifierFileType = fileType; + + headers->clear(); + nonParenHeaders->clear(); + assignmentOperators->clear(); + nonAssignmentOperators->clear(); + preBlockStatements->clear(); + preCommandHeaders->clear(); + indentableHeaders->clear(); + + ASResource::buildHeaders(headers, fileType, true); + ASResource::buildNonParenHeaders(nonParenHeaders, fileType, true); + ASResource::buildAssignmentOperators(assignmentOperators); + ASResource::buildNonAssignmentOperators(nonAssignmentOperators); + ASResource::buildPreBlockStatements(preBlockStatements, fileType); + ASResource::buildPreCommandHeaders(preCommandHeaders, fileType); + ASResource::buildIndentableHeaders(indentableHeaders); +} + +/** + * set indentation style to C/C++. + */ +void ASBeautifier::setCStyle() +{ + fileType = C_TYPE; +} + +/** + * set indentation style to Java. + */ +void ASBeautifier::setJavaStyle() +{ + fileType = JAVA_TYPE; +} + +/** + * set indentation style to C#. + */ +void ASBeautifier::setSharpStyle() +{ + fileType = SHARP_TYPE; +} + +/** + * set mode manually set flag + */ +void ASBeautifier::setModeManuallySet(bool state) +{ + isModeManuallySet = state; +} + +/** + * set tabLength equal to indentLength. + * This is done when tabLength is not explicitly set by + * "indent=force-tab-x" + * + */ +void ASBeautifier::setDefaultTabLength() +{ + tabLength = indentLength; +} + +/** + * indent using a different tab setting for indent=force-tab + * + * @param length number of spaces per tab. + */ +void ASBeautifier::setForceTabXIndentation(int length) +{ + // set tabLength instead of indentLength + indentString = "\t"; + tabLength = length; + shouldForceTabIndentation = true; +} + +/** + * indent using one tab per indentation + */ +void ASBeautifier::setTabIndentation(int length, bool forceTabs) +{ + indentString = "\t"; + indentLength = length; + shouldForceTabIndentation = forceTabs; +} + +/** + * indent using a number of spaces per indentation. + * + * @param length number of spaces per indent. + */ +void ASBeautifier::setSpaceIndentation(int length) +{ + indentString = string(length, ' '); + indentLength = length; +} + +/** +* indent continuation lines using a number of indents. +* +* @param indent number of indents per line. +*/ +void ASBeautifier::setContinuationIndentation(int indent) +{ + continuationIndent = indent; +} + +/** + * set the maximum indentation between two lines in a multi-line statement. + * + * @param max maximum indentation length. + */ +void ASBeautifier::setMaxContinuationIndentLength(int max) +{ + maxContinuationIndent = max; +} + +// retained for compatability with release 2.06 +// "MaxInStatementIndent" has been changed to "MaxContinuationIndent" in 3.0 +// it is referenced only by the old "MaxInStatementIndent" options +void ASBeautifier::setMaxInStatementIndentLength(int max) +{ + setMaxContinuationIndentLength(max); +} + +/** + * set the minimum conditional indentation option. + * + * @param min minimal indentation option. + */ +void ASBeautifier::setMinConditionalIndentOption(int min) +{ + minConditionalOption = min; +} + +/** + * set minConditionalIndent from the minConditionalOption. + */ +void ASBeautifier::setMinConditionalIndentLength() +{ + if (minConditionalOption == MINCOND_ZERO) + minConditionalIndent = 0; + else if (minConditionalOption == MINCOND_ONE) + minConditionalIndent = indentLength; + else if (minConditionalOption == MINCOND_ONEHALF) + minConditionalIndent = indentLength / 2; + // minConditionalOption = INDENT_TWO + else + minConditionalIndent = indentLength * 2; +} + +/** + * set the state of the brace indent option. If true, braces will + * be indented one additional indent. + * + * @param state state of option. + */ +void ASBeautifier::setBraceIndent(bool state) +{ + braceIndent = state; +} + +/** +* set the state of the brace indent VTK option. If true, braces will +* be indented one additional indent, except for the opening brace. +* +* @param state state of option. +*/ +void ASBeautifier::setBraceIndentVtk(bool state) +{ + // need to set both of these + setBraceIndent(state); + braceIndentVtk = state; +} + +/** + * set the state of the block indentation option. If true, entire blocks + * will be indented one additional indent, similar to the GNU indent style. + * + * @param state state of option. + */ +void ASBeautifier::setBlockIndent(bool state) +{ + blockIndent = state; +} + +/** + * set the state of the class indentation option. If true, C++ class + * definitions will be indented one additional indent. + * + * @param state state of option. + */ +void ASBeautifier::setClassIndent(bool state) +{ + classIndent = state; +} + +/** + * set the state of the modifier indentation option. If true, C++ class + * access modifiers will be indented one-half an indent. + * + * @param state state of option. + */ +void ASBeautifier::setModifierIndent(bool state) +{ + modifierIndent = state; +} + +/** + * set the state of the switch indentation option. If true, blocks of 'switch' + * statements will be indented one additional indent. + * + * @param state state of option. + */ +void ASBeautifier::setSwitchIndent(bool state) +{ + switchIndent = state; +} + +/** + * set the state of the case indentation option. If true, lines of 'case' + * statements will be indented one additional indent. + * + * @param state state of option. + */ +void ASBeautifier::setCaseIndent(bool state) +{ + caseIndent = state; +} + +/** + * set the state of the namespace indentation option. + * If true, blocks of 'namespace' statements will be indented one + * additional indent. Otherwise, NO indentation will be added. + * + * @param state state of option. + */ +void ASBeautifier::setNamespaceIndent(bool state) +{ + namespaceIndent = state; +} + +/** +* set the state of the indent after parens option. +* +* @param state state of option. +*/ +void ASBeautifier::setAfterParenIndent(bool state) +{ + shouldIndentAfterParen = state; +} + +/** + * set the state of the label indentation option. + * If true, labels will be indented one indent LESS than the + * current indentation level. + * If false, labels will be flushed to the left with NO + * indent at all. + * + * @param state state of option. + */ +void ASBeautifier::setLabelIndent(bool state) +{ + labelIndent = state; +} + +/** + * set the state of the preprocessor indentation option. + * If true, multi-line #define statements will be indented. + * + * @param state state of option. + */ +void ASBeautifier::setPreprocDefineIndent(bool state) +{ + shouldIndentPreprocDefine = state; +} + +void ASBeautifier::setPreprocConditionalIndent(bool state) +{ + shouldIndentPreprocConditional = state; +} + +/** + * set the state of the empty line fill option. + * If true, empty lines will be filled with the whitespace. + * of their previous lines. + * If false, these lines will remain empty. + * + * @param state state of option. + */ +void ASBeautifier::setEmptyLineFill(bool state) +{ + emptyLineFill = state; +} + +void ASBeautifier::setAlignMethodColon(bool state) +{ + shouldAlignMethodColon = state; +} + +/** + * get the file type. + */ +int ASBeautifier::getFileType() const +{ + return fileType; +} + +/** + * get the number of spaces per indent + * + * @return value of indentLength option. + */ +int ASBeautifier::getIndentLength() const +{ + return indentLength; +} + +/** + * get the char used for indentation, space or tab + * + * @return the char used for indentation. + */ +string ASBeautifier::getIndentString() const +{ + return indentString; +} + +/** + * get mode manually set flag + */ +bool ASBeautifier::getModeManuallySet() const +{ + return isModeManuallySet; +} + +/** + * get the state of the force tab indentation option. + * + * @return state of force tab indentation. + */ +bool ASBeautifier::getForceTabIndentation() const +{ + return shouldForceTabIndentation; +} + +/** +* Get the state of the Objective-C align method colon option. +* +* @return state of shouldAlignMethodColon option. +*/ +bool ASBeautifier::getAlignMethodColon() const +{ + return shouldAlignMethodColon; +} + +/** + * get the state of the block indentation option. + * + * @return state of blockIndent option. + */ +bool ASBeautifier::getBlockIndent() const +{ + return blockIndent; +} + +/** + * get the state of the brace indentation option. + * + * @return state of braceIndent option. + */ +bool ASBeautifier::getBraceIndent() const +{ + return braceIndent; +} + +/** +* Get the state of the namespace indentation option. If true, blocks +* of the 'namespace' statement will be indented one additional indent. +* +* @return state of namespaceIndent option. +*/ +bool ASBeautifier::getNamespaceIndent() const +{ + return namespaceIndent; +} + +/** + * Get the state of the class indentation option. If true, blocks of + * the 'class' statement will be indented one additional indent. + * + * @return state of classIndent option. + */ +bool ASBeautifier::getClassIndent() const +{ + return classIndent; +} + +/** + * Get the state of the class access modifier indentation option. + * If true, the class access modifiers will be indented one-half indent. + * + * @return state of modifierIndent option. + */ +bool ASBeautifier::getModifierIndent() const +{ + return modifierIndent; +} + +/** + * get the state of the switch indentation option. If true, blocks of + * the 'switch' statement will be indented one additional indent. + * + * @return state of switchIndent option. + */ +bool ASBeautifier::getSwitchIndent() const +{ + return switchIndent; +} + +/** + * get the state of the case indentation option. If true, lines of 'case' + * statements will be indented one additional indent. + * + * @return state of caseIndent option. + */ +bool ASBeautifier::getCaseIndent() const +{ + return caseIndent; +} + +/** + * get the state of the empty line fill option. + * If true, empty lines will be filled with the whitespace. + * of their previous lines. + * If false, these lines will remain empty. + * + * @return state of emptyLineFill option. + */ +bool ASBeautifier::getEmptyLineFill() const +{ + return emptyLineFill; +} + +/** + * get the state of the preprocessor indentation option. + * If true, preprocessor "define" lines will be indented. + * If false, preprocessor "define" lines will be unchanged. + * + * @return state of shouldIndentPreprocDefine option. + */ +bool ASBeautifier::getPreprocDefineIndent() const +{ + return shouldIndentPreprocDefine; +} + +/** + * get the length of the tab indentation option. + * + * @return length of tab indent option. + */ +int ASBeautifier::getTabLength() const +{ + return tabLength; +} + +/** + * beautify a line of source code. + * every line of source code in a source code file should be sent + * one after the other to the beautify method. + * + * @return the indented line. + * @param originalLine the original unindented line. + */ +string ASBeautifier::beautify(const string& originalLine) +{ + string line; + bool isInQuoteContinuation = isInVerbatimQuote || haveLineContinuationChar; + + currentHeader = nullptr; + lastLineHeader = nullptr; + blockCommentNoBeautify = blockCommentNoIndent; + isInClass = false; + isInSwitch = false; + lineBeginsWithOpenBrace = false; + lineBeginsWithCloseBrace = false; + lineBeginsWithComma = false; + lineIsCommentOnly = false; + lineIsLineCommentOnly = false; + shouldIndentBracedLine = true; + isInAsmOneLine = false; + lineOpensWithLineComment = false; + lineOpensWithComment = false; + lineStartsInComment = isInComment; + previousLineProbationTab = false; + lineOpeningBlocksNum = 0; + lineClosingBlocksNum = 0; + if (isImmediatelyPostObjCMethodDefinition) + clearObjCMethodDefinitionAlignment(); + if (isImmediatelyPostObjCMethodCall) + { + isImmediatelyPostObjCMethodCall = false; + isInObjCMethodCall = false; + objCColonAlignSubsequent = 0; + } + + // handle and remove white spaces around the line: + // If not in comment, first find out size of white space before line, + // so that possible comments starting in the line continue in + // relation to the preliminary white-space. + if (isInQuoteContinuation) + { + // trim a single space added by ASFormatter, otherwise leave it alone + if (!(originalLine.length() == 1 && originalLine[0] == ' ')) + line = originalLine; + } + else if (isInComment || isInBeautifySQL) + { + // trim the end of comment and SQL lines + line = originalLine; + size_t trimEnd = line.find_last_not_of(" \t"); + if (trimEnd == string::npos) + trimEnd = 0; + else + trimEnd++; + if (trimEnd < line.length()) + line.erase(trimEnd); + // does a brace open the line + size_t firstChar = line.find_first_not_of(" \t"); + if (firstChar != string::npos) + { + if (line[firstChar] == '{') + lineBeginsWithOpenBrace = true; + else if (line[firstChar] == '}') + lineBeginsWithCloseBrace = true; + else if (line[firstChar] == ',') + lineBeginsWithComma = true; + } + } + else + { + line = trim(originalLine); + if (line.length() > 0) + { + if (line[0] == '{') + lineBeginsWithOpenBrace = true; + else if (line[0] == '}') + lineBeginsWithCloseBrace = true; + else if (line[0] == ',') + lineBeginsWithComma = true; + else if (line.compare(0, 2, "//") == 0) + lineIsLineCommentOnly = true; + else if (line.compare(0, 2, "/*") == 0) + { + if (line.find("*/", 2) != string::npos) + lineIsCommentOnly = true; + } + } + + isInRunInComment = false; + size_t j = line.find_first_not_of(" \t{"); + if (j != string::npos && line.compare(j, 2, "//") == 0) + lineOpensWithLineComment = true; + if (j != string::npos && line.compare(j, 2, "/*") == 0) + { + lineOpensWithComment = true; + size_t k = line.find_first_not_of(" \t"); + if (k != string::npos && line.compare(k, 1, "{") == 0) + isInRunInComment = true; + } + } + + // When indent is OFF the lines must still be processed by ASBeautifier. + // Otherwise the lines immediately following may not be indented correctly. + if ((lineIsLineCommentOnly || lineIsCommentOnly) + && line.find("*INDENT-OFF*", 0) != string::npos) + isIndentModeOff = true; + + if (line.length() == 0) + { + if (backslashEndsPrevLine) + { + backslashEndsPrevLine = false; + // check if this line ends a multi-line #define + // if so, remove the #define's cloned beautifier from the active + // beautifier stack and delete it. + if (isInDefineDefinition && !isInDefine) + { + isInDefineDefinition = false; + ASBeautifier* defineBeautifier = activeBeautifierStack->back(); + activeBeautifierStack->pop_back(); + delete defineBeautifier; + } + } + if (emptyLineFill && !isInQuoteContinuation) + { + if (isInIndentablePreprocBlock) + return preLineWS(preprocBlockIndent, 0); + if (!headerStack->empty() || isInEnum) + return preLineWS(prevFinalLineIndentCount, prevFinalLineSpaceIndentCount); + // must fall thru here + } + else + return line; + } + + // handle preprocessor commands + if (isInIndentablePreprocBlock + && line.length() > 0 + && line[0] != '#') + { + string indentedLine; + if (isInClassHeaderTab || isInClassInitializer) + { + // parsing is turned off in ASFormatter by indent-off + // the originalLine will probably never be returned here + indentedLine = preLineWS(prevFinalLineIndentCount, prevFinalLineSpaceIndentCount) + line; + return getIndentedLineReturn(indentedLine, originalLine); + } + indentedLine = preLineWS(preprocBlockIndent, 0) + line; + return getIndentedLineReturn(indentedLine, originalLine); + } + + if (!isInComment + && !isInQuoteContinuation + && line.length() > 0 + && ((line[0] == '#' && !isIndentedPreprocessor(line, 0)) + || backslashEndsPrevLine)) + { + if (line[0] == '#' && !isInDefine) + { + string preproc = extractPreprocessorStatement(line); + processPreprocessor(preproc, line); + if (isInIndentablePreprocBlock || isInIndentablePreproc) + { + string indentedLine; + if ((preproc.length() >= 2 && preproc.substr(0, 2) == "if")) // #if, #ifdef, #ifndef + { + indentedLine = preLineWS(preprocBlockIndent, 0) + line; + preprocBlockIndent += 1; + isInIndentablePreprocBlock = true; + } + else if (preproc == "else" || preproc == "elif") + { + indentedLine = preLineWS(preprocBlockIndent - 1, 0) + line; + } + else if (preproc == "endif") + { + preprocBlockIndent -= 1; + indentedLine = preLineWS(preprocBlockIndent, 0) + line; + if (preprocBlockIndent == 0) + isInIndentablePreprocBlock = false; + } + else + indentedLine = preLineWS(preprocBlockIndent, 0) + line; + return getIndentedLineReturn(indentedLine, originalLine); + } + if (shouldIndentPreprocConditional && preproc.length() > 0) + { + string indentedLine; + if (preproc.length() >= 2 && preproc.substr(0, 2) == "if") // #if, #ifdef, #ifndef + { + pair<int, int> entry; // indentCount, spaceIndentCount + if (!isInDefine && activeBeautifierStack != nullptr && !activeBeautifierStack->empty()) + entry = activeBeautifierStack->back()->computePreprocessorIndent(); + else + entry = computePreprocessorIndent(); + preprocIndentStack->emplace_back(entry); + indentedLine = preLineWS(preprocIndentStack->back().first, + preprocIndentStack->back().second) + line; + return getIndentedLineReturn(indentedLine, originalLine); + } + if (preproc == "else" || preproc == "elif") + { + if (!preprocIndentStack->empty()) // if no entry don't indent + { + indentedLine = preLineWS(preprocIndentStack->back().first, + preprocIndentStack->back().second) + line; + return getIndentedLineReturn(indentedLine, originalLine); + } + } + else if (preproc == "endif") + { + if (!preprocIndentStack->empty()) // if no entry don't indent + { + indentedLine = preLineWS(preprocIndentStack->back().first, + preprocIndentStack->back().second) + line; + preprocIndentStack->pop_back(); + return getIndentedLineReturn(indentedLine, originalLine); + } + } + } + } + + // check if the last char is a backslash + if (line.length() > 0) + backslashEndsPrevLine = (line[line.length() - 1] == '\\'); + // comments within the definition line can be continued without the backslash + if (isInPreprocessorUnterminatedComment(line)) + backslashEndsPrevLine = true; + + // check if this line ends a multi-line #define + // if so, use the #define's cloned beautifier for the line's indentation + // and then remove it from the active beautifier stack and delete it. + if (!backslashEndsPrevLine && isInDefineDefinition && !isInDefine) + { + isInDefineDefinition = false; + ASBeautifier* defineBeautifier = activeBeautifierStack->back(); + activeBeautifierStack->pop_back(); + + string indentedLine = defineBeautifier->beautify(line); + delete defineBeautifier; + return getIndentedLineReturn(indentedLine, originalLine); + } + + // unless this is a multi-line #define, return this precompiler line as is. + if (!isInDefine && !isInDefineDefinition) + return originalLine; + } + + // if there exists any worker beautifier in the activeBeautifierStack, + // then use it instead of me to indent the current line. + // variables set by ASFormatter must be updated. + if (!isInDefine && activeBeautifierStack != nullptr && !activeBeautifierStack->empty()) + { + activeBeautifierStack->back()->inLineNumber = inLineNumber; + activeBeautifierStack->back()->runInIndentContinuation = runInIndentContinuation; + activeBeautifierStack->back()->nonInStatementBrace = nonInStatementBrace; + activeBeautifierStack->back()->objCColonAlignSubsequent = objCColonAlignSubsequent; + activeBeautifierStack->back()->lineCommentNoBeautify = lineCommentNoBeautify; + activeBeautifierStack->back()->isElseHeaderIndent = isElseHeaderIndent; + activeBeautifierStack->back()->isCaseHeaderCommentIndent = isCaseHeaderCommentIndent; + activeBeautifierStack->back()->isNonInStatementArray = isNonInStatementArray; + activeBeautifierStack->back()->isSharpAccessor = isSharpAccessor; + activeBeautifierStack->back()->isSharpDelegate = isSharpDelegate; + activeBeautifierStack->back()->isInExternC = isInExternC; + activeBeautifierStack->back()->isInBeautifySQL = isInBeautifySQL; + activeBeautifierStack->back()->isInIndentableStruct = isInIndentableStruct; + activeBeautifierStack->back()->isInIndentablePreproc = isInIndentablePreproc; + // must return originalLine not the trimmed line + return activeBeautifierStack->back()->beautify(originalLine); + } + + // Flag an indented header in case this line is a one-line block. + // The header in the header stack will be deleted by a one-line block. + bool isInExtraHeaderIndent = false; + if (!headerStack->empty() + && lineBeginsWithOpenBrace + && (headerStack->back() != &AS_OPEN_BRACE + || probationHeader != nullptr)) + isInExtraHeaderIndent = true; + + size_t iPrelim = headerStack->size(); + + // calculate preliminary indentation based on headerStack and data from past lines + computePreliminaryIndentation(); + + // parse characters in the current line. + parseCurrentLine(line); + + // handle special cases of indentation + adjustParsedLineIndentation(iPrelim, isInExtraHeaderIndent); + + if (isInObjCMethodDefinition) + adjustObjCMethodDefinitionIndentation(line); + + if (isInObjCMethodCall) + adjustObjCMethodCallIndentation(line); + + if (isInDefine) + { + if (line.length() > 0 && line[0] == '#') + { + // the 'define' does not have to be attached to the '#' + string preproc = trim(line.substr(1)); + if (preproc.compare(0, 6, "define") == 0) + { + if (!continuationIndentStack->empty() + && continuationIndentStack->back() > 0) + { + defineIndentCount = indentCount; + } + else + { + defineIndentCount = indentCount - 1; + --indentCount; + } + } + } + + indentCount -= defineIndentCount; + } + + if (indentCount < 0) + indentCount = 0; + + if (lineCommentNoBeautify || blockCommentNoBeautify || isInQuoteContinuation) + indentCount = spaceIndentCount = 0; + + // finally, insert indentations into beginning of line + + string indentedLine = preLineWS(indentCount, spaceIndentCount) + line; + indentedLine = getIndentedLineReturn(indentedLine, originalLine); + + prevFinalLineSpaceIndentCount = spaceIndentCount; + prevFinalLineIndentCount = indentCount; + + if (lastLineHeader != nullptr) + previousLastLineHeader = lastLineHeader; + + if ((lineIsLineCommentOnly || lineIsCommentOnly) + && line.find("*INDENT-ON*", 0) != string::npos) + isIndentModeOff = false; + + return indentedLine; +} + +const string& ASBeautifier::getIndentedLineReturn(const string& newLine, const string& originalLine) const +{ + if (isIndentModeOff) + return originalLine; + return newLine; +} + +string ASBeautifier::preLineWS(int lineIndentCount, int lineSpaceIndentCount) const +{ + if (shouldForceTabIndentation) + { + if (tabLength != indentLength) + { + // adjust for different tab length + int indentCountOrig = lineIndentCount; + int spaceIndentCountOrig = lineSpaceIndentCount; + lineIndentCount = ((indentCountOrig * indentLength) + spaceIndentCountOrig) / tabLength; + lineSpaceIndentCount = ((indentCountOrig * indentLength) + spaceIndentCountOrig) % tabLength; + } + else + { + lineIndentCount += lineSpaceIndentCount / indentLength; + lineSpaceIndentCount = lineSpaceIndentCount % indentLength; + } + } + + string ws; + for (int i = 0; i < lineIndentCount; i++) + ws += indentString; + while ((lineSpaceIndentCount--) > 0) + ws += string(" "); + return ws; +} + +/** + * register a continuation indent. + */ +void ASBeautifier::registerContinuationIndent(const string& line, int i, int spaceIndentCount_, + int tabIncrementIn, int minIndent, bool updateParenStack) +{ + int remainingCharNum = line.length() - i; + int nextNonWSChar = getNextProgramCharDistance(line, i); + + // if indent is around the last char in the line OR indent-after-paren is requested, + // indent with the continuation indent + if (nextNonWSChar == remainingCharNum || shouldIndentAfterParen) + { + int previousIndent = spaceIndentCount_; + if (!continuationIndentStack->empty()) + previousIndent = continuationIndentStack->back(); + int currIndent = continuationIndent * indentLength + previousIndent; + if (currIndent > maxContinuationIndent && line[i] != '{') + currIndent = indentLength * 2 + spaceIndentCount_; + continuationIndentStack->emplace_back(currIndent); + if (updateParenStack) + parenIndentStack->emplace_back(previousIndent); + return; + } + + if (updateParenStack) + parenIndentStack->emplace_back(i + spaceIndentCount_ - runInIndentContinuation); + + int tabIncrement = tabIncrementIn; + + // check for following tabs + for (int j = i + 1; j < (i + nextNonWSChar); j++) + { + if (line[j] == '\t') + tabIncrement += convertTabToSpaces(j, tabIncrement); + } + + int continuationIndentCount = i + nextNonWSChar + spaceIndentCount_ + tabIncrement; + + // check for run-in statement + if (i > 0 && line[0] == '{') + continuationIndentCount -= indentLength; + + if (continuationIndentCount < minIndent) + continuationIndentCount = minIndent + spaceIndentCount_; + + // this is not done for an in-statement array + if (continuationIndentCount > maxContinuationIndent + && !(prevNonLegalCh == '=' && currentNonLegalCh == '{')) + continuationIndentCount = indentLength * 2 + spaceIndentCount_; + + if (!continuationIndentStack->empty() + && continuationIndentCount < continuationIndentStack->back()) + continuationIndentCount = continuationIndentStack->back(); + + // the block opener is not indented for a NonInStatementArray + if ((isNonInStatementArray && line[i] == '{') + && !isInEnum && !braceBlockStateStack->empty() && braceBlockStateStack->back()) + continuationIndentCount = 0; + + continuationIndentStack->emplace_back(continuationIndentCount); +} + +/** +* Register a continuation indent for a class header or a class initializer colon. +*/ +void ASBeautifier::registerContinuationIndentColon(const string& line, int i, int tabIncrementIn) +{ + assert(line[i] == ':'); + assert(isInClassInitializer || isInClassHeaderTab); + + // register indent at first word after the colon + size_t firstChar = line.find_first_not_of(" \t"); + if (firstChar == (size_t) i) // firstChar is ':' + { + size_t firstWord = line.find_first_not_of(" \t", firstChar + 1); + if (firstChar != string::npos) + { + int continuationIndentCount = firstWord + spaceIndentCount + tabIncrementIn; + continuationIndentStack->emplace_back(continuationIndentCount); + isContinuation = true; + } + } +} + +/** + * Compute indentation for a preprocessor #if statement. + * This may be called for the activeBeautiferStack + * instead of the active ASBeautifier object. + */ +pair<int, int> ASBeautifier::computePreprocessorIndent() +{ + computePreliminaryIndentation(); + pair<int, int> entry(indentCount, spaceIndentCount); + if (!headerStack->empty() + && entry.first > 0 + && (headerStack->back() == &AS_IF + || headerStack->back() == &AS_ELSE + || headerStack->back() == &AS_FOR + || headerStack->back() == &AS_WHILE)) + --entry.first; + return entry; +} + +/** + * get distance to the next non-white space, non-comment character in the line. + * if no such character exists, return the length remaining to the end of the line. + */ +int ASBeautifier::getNextProgramCharDistance(const string& line, int i) const +{ + bool inComment = false; + int remainingCharNum = line.length() - i; + int charDistance; + char ch; + + for (charDistance = 1; charDistance < remainingCharNum; charDistance++) + { + ch = line[i + charDistance]; + if (inComment) + { + if (line.compare(i + charDistance, 2, "*/") == 0) + { + charDistance++; + inComment = false; + } + continue; + } + else if (isWhiteSpace(ch)) + continue; + else if (ch == '/') + { + if (line.compare(i + charDistance, 2, "//") == 0) + return remainingCharNum; + if (line.compare(i + charDistance, 2, "/*") == 0) + { + charDistance++; + inComment = true; + } + } + else + return charDistance; + } + + return charDistance; +} + +/** + * find the index number of a string element in a container of strings + * + * @return the index number of element in the container. -1 if element not found. + * @param container a vector of strings. + * @param element the element to find . + */ +int ASBeautifier::indexOf(const vector<const string*>& container, const string* element) const +{ + vector<const string*>::const_iterator where; + + where = find(container.begin(), container.end(), element); + if (where == container.end()) + return -1; + return (int) (where - container.begin()); +} + +/** + * convert tabs to spaces. + * i is the position of the character to convert to spaces. + * tabIncrementIn is the increment that must be added for tab indent characters + * to get the correct column for the current tab. + */ +int ASBeautifier::convertTabToSpaces(int i, int tabIncrementIn) const +{ + int tabToSpacesAdjustment = indentLength - 1 - ((tabIncrementIn + i) % indentLength); + return tabToSpacesAdjustment; +} + +/** + * trim removes the white space surrounding a line. + * + * @return the trimmed line. + * @param str the line to trim. + */ +string ASBeautifier::trim(const string& str) const +{ + int start = 0; + int end = str.length() - 1; + + while (start < end && isWhiteSpace(str[start])) + start++; + + while (start <= end && isWhiteSpace(str[end])) + end--; + + // don't trim if it ends in a continuation + if (end > -1 && str[end] == '\\') + end = str.length() - 1; + + string returnStr(str, start, end + 1 - start); + return returnStr; +} + +/** + * rtrim removes the white space from the end of a line. + * + * @return the trimmed line. + * @param str the line to trim. + */ +string ASBeautifier::rtrim(const string& str) const +{ + size_t len = str.length(); + size_t end = str.find_last_not_of(" \t"); + if (end == string::npos + || end == len - 1) + return str; + string returnStr(str, 0, end + 1); + return returnStr; +} + +/** + * Copy tempStacks for the copy constructor. + * The value of the vectors must also be copied. + */ +vector<vector<const string*>*>* ASBeautifier::copyTempStacks(const ASBeautifier& other) const +{ + vector<vector<const string*>*>* tempStacksNew = new vector<vector<const string*>*>; + vector<vector<const string*>*>::iterator iter; + for (iter = other.tempStacks->begin(); + iter != other.tempStacks->end(); + ++iter) + { + vector<const string*>* newVec = new vector<const string*>; + *newVec = **iter; + tempStacksNew->emplace_back(newVec); + } + return tempStacksNew; +} + +/** + * delete a member vectors to eliminate memory leak reporting + */ +void ASBeautifier::deleteBeautifierVectors() +{ + beautifierFileType = 9; // reset to an invalid type + delete headers; + delete nonParenHeaders; + delete preBlockStatements; + delete preCommandHeaders; + delete assignmentOperators; + delete nonAssignmentOperators; + delete indentableHeaders; +} + +/** + * delete a vector object + * T is the type of vector + * used for all vectors except tempStacks + */ +template<typename T> +void ASBeautifier::deleteContainer(T& container) +{ + if (container != nullptr) + { + container->clear(); + delete (container); + container = nullptr; + } +} + +/** + * Delete the ASBeautifier vector object. + * This is a vector of pointers to ASBeautifier objects allocated with the 'new' operator. + * Therefore the ASBeautifier objects have to be deleted in addition to the + * ASBeautifier pointer entries. + */ +void ASBeautifier::deleteBeautifierContainer(vector<ASBeautifier*>*& container) +{ + if (container != nullptr) + { + vector<ASBeautifier*>::iterator iter = container->begin(); + while (iter < container->end()) + { + delete *iter; + ++iter; + } + container->clear(); + delete (container); + container = nullptr; + } +} + +/** + * Delete the tempStacks vector object. + * The tempStacks is a vector of pointers to strings allocated with the 'new' operator. + * Therefore the strings have to be deleted in addition to the tempStacks entries. + */ +void ASBeautifier::deleteTempStacksContainer(vector<vector<const string*>*>*& container) +{ + if (container != nullptr) + { + vector<vector<const string*>*>::iterator iter = container->begin(); + while (iter < container->end()) + { + delete *iter; + ++iter; + } + container->clear(); + delete (container); + container = nullptr; + } +} + +/** + * initialize a vector object + * T is the type of vector used for all vectors + */ +template<typename T> +void ASBeautifier::initContainer(T& container, T value) +{ + // since the ASFormatter object is never deleted, + // the existing vectors must be deleted before creating new ones + if (container != nullptr) + deleteContainer(container); + container = value; +} + +/** + * Initialize the tempStacks vector object. + * The tempStacks is a vector of pointers to strings allocated with the 'new' operator. + * Any residual entries are deleted before the vector is initialized. + */ +void ASBeautifier::initTempStacksContainer(vector<vector<const string*>*>*& container, + vector<vector<const string*>*>* value) +{ + if (container != nullptr) + deleteTempStacksContainer(container); + container = value; +} + +/** + * Determine if an assignment statement ends with a comma + * that is not in a function argument. It ends with a + * comma if a comma is the last char on the line. + * + * @return true if line ends with a comma, otherwise false. + */ +bool ASBeautifier::statementEndsWithComma(const string& line, int index) const +{ + assert(line[index] == '='); + + bool isInComment_ = false; + bool isInQuote_ = false; + int parenCount = 0; + size_t lineLength = line.length(); + size_t i = 0; + char quoteChar_ = ' '; + + for (i = index + 1; i < lineLength; ++i) + { + char ch = line[i]; + + if (isInComment_) + { + if (line.compare(i, 2, "*/") == 0) + { + isInComment_ = false; + ++i; + } + continue; + } + + if (ch == '\\') + { + ++i; + continue; + } + + if (isInQuote_) + { + if (ch == quoteChar_) + isInQuote_ = false; + continue; + } + + if (ch == '"' + || (ch == '\'' && !isDigitSeparator(line, i))) + { + isInQuote_ = true; + quoteChar_ = ch; + continue; + } + + if (line.compare(i, 2, "//") == 0) + break; + + if (line.compare(i, 2, "/*") == 0) + { + if (isLineEndComment(line, i)) + break; + else + { + isInComment_ = true; + ++i; + continue; + } + } + + if (ch == '(') + parenCount++; + if (ch == ')') + parenCount--; + } + if (isInComment_ + || isInQuote_ + || parenCount > 0) + return false; + + size_t lastChar = line.find_last_not_of(" \t", i - 1); + + if (lastChar == string::npos || line[lastChar] != ',') + return false; + + return true; +} + +/** + * check if current comment is a line-end comment + * + * @return is before a line-end comment. + */ +bool ASBeautifier::isLineEndComment(const string& line, int startPos) const +{ + assert(line.compare(startPos, 2, "/*") == 0); + + // comment must be closed on this line with nothing after it + size_t endNum = line.find("*/", startPos + 2); + if (endNum != string::npos) + { + size_t nextChar = line.find_first_not_of(" \t", endNum + 2); + if (nextChar == string::npos) + return true; + } + return false; +} + +/** + * get the previous word index for an assignment operator + * + * @return is the index to the previous word (the in statement indent). + */ +int ASBeautifier::getContinuationIndentAssign(const string& line, size_t currPos) const +{ + assert(line[currPos] == '='); + + if (currPos == 0) + return 0; + + // get the last legal word (may be a number) + size_t end = line.find_last_not_of(" \t", currPos - 1); + if (end == string::npos || !isLegalNameChar(line[end])) + return 0; + + int start; // start of the previous word + for (start = end; start > -1; start--) + { + if (!isLegalNameChar(line[start]) || line[start] == '.') + break; + } + start++; + + return start; +} + +/** + * get the instatement indent for a comma + * + * @return is the indent to the second word on the line (the in statement indent). + */ +int ASBeautifier::getContinuationIndentComma(const string& line, size_t currPos) const +{ + assert(line[currPos] == ','); + + // get first word on a line + size_t indent = line.find_first_not_of(" \t"); + if (indent == string::npos || !isLegalNameChar(line[indent])) + return 0; + + // bypass first word + for (; indent < currPos; indent++) + { + if (!isLegalNameChar(line[indent])) + break; + } + indent++; + if (indent >= currPos || indent < 4) + return 0; + + // point to second word or assignment operator + indent = line.find_first_not_of(" \t", indent); + if (indent == string::npos || indent >= currPos) + return 0; + + return indent; +} + +/** + * get the next word on a line + * the argument 'currPos' must point to the current position. + * + * @return is the next word or an empty string if none found. + */ +string ASBeautifier::getNextWord(const string& line, size_t currPos) const +{ + size_t lineLength = line.length(); + // get the last legal word (may be a number) + if (currPos == lineLength - 1) + return string(); + + size_t start = line.find_first_not_of(" \t", currPos + 1); + if (start == string::npos || !isLegalNameChar(line[start])) + return string(); + + size_t end; // end of the current word + for (end = start + 1; end <= lineLength; end++) + { + if (!isLegalNameChar(line[end]) || line[end] == '.') + break; + } + + return line.substr(start, end - start); +} + +/** + * Check if a preprocessor directive is always indented. + * C# "region" and "endregion" are always indented. + * C/C++ "pragma omp" is always indented. + * + * @return is true or false. + */ +bool ASBeautifier::isIndentedPreprocessor(const string& line, size_t currPos) const +{ + assert(line[0] == '#'); + string nextWord = getNextWord(line, currPos); + if (nextWord == "region" || nextWord == "endregion") + return true; + // is it #pragma omp + if (nextWord == "pragma") + { + // find pragma + size_t start = line.find("pragma"); + if (start == string::npos || !isLegalNameChar(line[start])) + return false; + // bypass pragma + for (; start < line.length(); start++) + { + if (!isLegalNameChar(line[start])) + break; + } + start++; + if (start >= line.length()) + return false; + // point to start of second word + start = line.find_first_not_of(" \t", start); + if (start == string::npos) + return false; + // point to end of second word + size_t end; + for (end = start; end < line.length(); end++) + { + if (!isLegalNameChar(line[end])) + break; + } + // check for "pragma omp" + string word = line.substr(start, end - start); + if (word == "omp" || word == "region" || word == "endregion") + return true; + } + return false; +} + +/** + * Check if a preprocessor directive is checking for __cplusplus defined. + * + * @return is true or false. + */ +bool ASBeautifier::isPreprocessorConditionalCplusplus(const string& line) const +{ + string preproc = trim(line.substr(1)); + if (preproc.compare(0, 5, "ifdef") == 0 && getNextWord(preproc, 4) == "__cplusplus") + return true; + if (preproc.compare(0, 2, "if") == 0) + { + // check for " #if defined(__cplusplus)" + size_t charNum = 2; + charNum = preproc.find_first_not_of(" \t", charNum); + if (charNum != string::npos && preproc.compare(charNum, 7, "defined") == 0) + { + charNum += 7; + charNum = preproc.find_first_not_of(" \t", charNum); + if (preproc.compare(charNum, 1, "(") == 0) + { + ++charNum; + charNum = preproc.find_first_not_of(" \t", charNum); + if (preproc.compare(charNum, 11, "__cplusplus") == 0) + return true; + } + } + } + return false; +} + +/** + * Check if a preprocessor definition contains an unterminated comment. + * Comments within a preprocessor definition can be continued without the backslash. + * + * @return is true or false. + */ +bool ASBeautifier::isInPreprocessorUnterminatedComment(const string& line) +{ + if (!isInPreprocessorComment) + { + size_t startPos = line.find("/*"); + if (startPos == string::npos) + return false; + } + size_t endNum = line.find("*/"); + if (endNum != string::npos) + { + isInPreprocessorComment = false; + return false; + } + isInPreprocessorComment = true; + return true; +} + +void ASBeautifier::popLastContinuationIndent() +{ + assert(!continuationIndentStackSizeStack->empty()); + int previousIndentStackSize = continuationIndentStackSizeStack->back(); + if (continuationIndentStackSizeStack->size() > 1) + continuationIndentStackSizeStack->pop_back(); + while (previousIndentStackSize < (int) continuationIndentStack->size()) + continuationIndentStack->pop_back(); +} + +// for unit testing +int ASBeautifier::getBeautifierFileType() const +{ return beautifierFileType; } + +/** + * Process preprocessor statements and update the beautifier stacks. + */ +void ASBeautifier::processPreprocessor(const string& preproc, const string& line) +{ + // When finding a multi-lined #define statement, the original beautifier + // 1. sets its isInDefineDefinition flag + // 2. clones a new beautifier that will be used for the actual indentation + // of the #define. This clone is put into the activeBeautifierStack in order + // to be called for the actual indentation. + // The original beautifier will have isInDefineDefinition = true, isInDefine = false + // The cloned beautifier will have isInDefineDefinition = true, isInDefine = true + if (shouldIndentPreprocDefine && preproc == "define" && line[line.length() - 1] == '\\') + { + if (!isInDefineDefinition) + { + // this is the original beautifier + isInDefineDefinition = true; + + // push a new beautifier into the active stack + // this beautifier will be used for the indentation of this define + ASBeautifier* defineBeautifier = new ASBeautifier(*this); + activeBeautifierStack->emplace_back(defineBeautifier); + } + else + { + // the is the cloned beautifier that is in charge of indenting the #define. + isInDefine = true; + } + } + else if (preproc.length() >= 2 && preproc.substr(0, 2) == "if") + { + if (isPreprocessorConditionalCplusplus(line) && !g_preprocessorCppExternCBrace) + g_preprocessorCppExternCBrace = 1; + // push a new beautifier into the stack + waitingBeautifierStackLengthStack->push_back(waitingBeautifierStack->size()); + activeBeautifierStackLengthStack->push_back(activeBeautifierStack->size()); + if (activeBeautifierStackLengthStack->back() == 0) + waitingBeautifierStack->emplace_back(new ASBeautifier(*this)); + else + waitingBeautifierStack->emplace_back(new ASBeautifier(*activeBeautifierStack->back())); + } + else if (preproc == "else") + { + if ((waitingBeautifierStack != nullptr) && !waitingBeautifierStack->empty()) + { + // MOVE current waiting beautifier to active stack. + activeBeautifierStack->emplace_back(waitingBeautifierStack->back()); + waitingBeautifierStack->pop_back(); + } + } + else if (preproc == "elif") + { + if ((waitingBeautifierStack != nullptr) && !waitingBeautifierStack->empty()) + { + // append a COPY current waiting beautifier to active stack, WITHOUT deleting the original. + activeBeautifierStack->emplace_back(new ASBeautifier(*(waitingBeautifierStack->back()))); + } + } + else if (preproc == "endif") + { + int stackLength = 0; + ASBeautifier* beautifier = nullptr; + + if (waitingBeautifierStackLengthStack != nullptr && !waitingBeautifierStackLengthStack->empty()) + { + stackLength = waitingBeautifierStackLengthStack->back(); + waitingBeautifierStackLengthStack->pop_back(); + while ((int) waitingBeautifierStack->size() > stackLength) + { + beautifier = waitingBeautifierStack->back(); + waitingBeautifierStack->pop_back(); + delete beautifier; + } + } + + if (!activeBeautifierStackLengthStack->empty()) + { + stackLength = activeBeautifierStackLengthStack->back(); + activeBeautifierStackLengthStack->pop_back(); + while ((int) activeBeautifierStack->size() > stackLength) + { + beautifier = activeBeautifierStack->back(); + activeBeautifierStack->pop_back(); + delete beautifier; + } + } + } +} + +// Compute the preliminary indentation based on data in the headerStack +// and data from previous lines. +// Update the class variable indentCount. +void ASBeautifier::computePreliminaryIndentation() +{ + indentCount = 0; + spaceIndentCount = 0; + isInClassHeaderTab = false; + + if (isInObjCMethodDefinition && !continuationIndentStack->empty()) + spaceIndentObjCMethodAlignment = continuationIndentStack->back(); + + if (!continuationIndentStack->empty()) + spaceIndentCount = continuationIndentStack->back(); + + for (size_t i = 0; i < headerStack->size(); i++) + { + isInClass = false; + + if (blockIndent) + { + // do NOT indent opening block for these headers + if (!((*headerStack)[i] == &AS_NAMESPACE + || (*headerStack)[i] == &AS_MODULE + || (*headerStack)[i] == &AS_CLASS + || (*headerStack)[i] == &AS_STRUCT + || (*headerStack)[i] == &AS_UNION + || (*headerStack)[i] == &AS_INTERFACE + || (*headerStack)[i] == &AS_THROWS + || (*headerStack)[i] == &AS_STATIC)) + ++indentCount; + } + else if (!(i > 0 && (*headerStack)[i - 1] != &AS_OPEN_BRACE + && (*headerStack)[i] == &AS_OPEN_BRACE)) + ++indentCount; + + if (!isJavaStyle() && !namespaceIndent && i > 0 + && ((*headerStack)[i - 1] == &AS_NAMESPACE + || (*headerStack)[i - 1] == &AS_MODULE) + && (*headerStack)[i] == &AS_OPEN_BRACE) + --indentCount; + + if (isCStyle() && i >= 1 + && (*headerStack)[i - 1] == &AS_CLASS + && (*headerStack)[i] == &AS_OPEN_BRACE) + { + if (classIndent) + ++indentCount; + isInClass = true; + } + + // is the switchIndent option is on, indent switch statements an additional indent. + else if (switchIndent && i > 1 + && (*headerStack)[i - 1] == &AS_SWITCH + && (*headerStack)[i] == &AS_OPEN_BRACE) + { + ++indentCount; + isInSwitch = true; + } + + } // end of for loop + + if (isInClassHeader) + { + if (!isJavaStyle()) + isInClassHeaderTab = true; + if (lineOpensWithLineComment || lineStartsInComment || lineOpensWithComment) + { + if (!lineBeginsWithOpenBrace) + --indentCount; + if (!continuationIndentStack->empty()) + spaceIndentCount -= continuationIndentStack->back(); + } + else if (blockIndent) + { + if (!lineBeginsWithOpenBrace) + ++indentCount; + } + } + + if (isInClassInitializer || isInEnumTypeID) + { + indentCount += classInitializerIndents; + } + + if (isInEnum && lineBeginsWithComma && !continuationIndentStack->empty()) + { + // unregister '=' indent from the previous line + continuationIndentStack->pop_back(); + isContinuation = false; + spaceIndentCount = 0; + } + + // Objective-C interface continuation line + if (isInObjCInterface) + ++indentCount; + + // unindent a class closing brace... + if (!lineStartsInComment + && isCStyle() + && isInClass + && classIndent + && headerStack->size() >= 2 + && (*headerStack)[headerStack->size() - 2] == &AS_CLASS + && (*headerStack)[headerStack->size() - 1] == &AS_OPEN_BRACE + && lineBeginsWithCloseBrace + && braceBlockStateStack->back()) + --indentCount; + + // unindent an indented switch closing brace... + else if (!lineStartsInComment + && isInSwitch + && switchIndent + && headerStack->size() >= 2 + && (*headerStack)[headerStack->size() - 2] == &AS_SWITCH + && (*headerStack)[headerStack->size() - 1] == &AS_OPEN_BRACE + && lineBeginsWithCloseBrace) + --indentCount; + + // handle special case of run-in comment in an indented class statement + if (isInClass + && classIndent + && isInRunInComment + && !lineOpensWithComment + && headerStack->size() > 1 + && (*headerStack)[headerStack->size() - 2] == &AS_CLASS) + --indentCount; + + if (isInConditional) + --indentCount; + if (g_preprocessorCppExternCBrace >= 4) + --indentCount; +} + +void ASBeautifier::adjustParsedLineIndentation(size_t iPrelim, bool isInExtraHeaderIndent) +{ + if (lineStartsInComment) + return; + + // unindent a one-line statement in a header indent + if (!blockIndent + && lineBeginsWithOpenBrace + && headerStack->size() < iPrelim + && isInExtraHeaderIndent + && (lineOpeningBlocksNum > 0 && lineOpeningBlocksNum <= lineClosingBlocksNum) + && shouldIndentBracedLine) + --indentCount; + + /* + * if '{' doesn't follow an immediately previous '{' in the headerStack + * (but rather another header such as "for" or "if", then unindent it + * by one indentation relative to its block. + */ + else if (!blockIndent + && lineBeginsWithOpenBrace + && !(lineOpeningBlocksNum > 0 && lineOpeningBlocksNum <= lineClosingBlocksNum) + && (headerStack->size() > 1 && (*headerStack)[headerStack->size() - 2] != &AS_OPEN_BRACE) + && shouldIndentBracedLine) + --indentCount; + + // must check one less in headerStack if more than one header on a line (allow-addins)... + else if (headerStack->size() > iPrelim + 1 + && !blockIndent + && lineBeginsWithOpenBrace + && !(lineOpeningBlocksNum > 0 && lineOpeningBlocksNum <= lineClosingBlocksNum) + && (headerStack->size() > 2 && (*headerStack)[headerStack->size() - 3] != &AS_OPEN_BRACE) + && shouldIndentBracedLine) + --indentCount; + + // unindent a closing brace... + else if (lineBeginsWithCloseBrace + && shouldIndentBracedLine) + --indentCount; + + // correctly indent one-line-blocks... + else if (lineOpeningBlocksNum > 0 + && lineOpeningBlocksNum == lineClosingBlocksNum + && previousLineProbationTab) + --indentCount; + + if (indentCount < 0) + indentCount = 0; + + // take care of extra brace indentation option... + if (!lineStartsInComment + && braceIndent + && shouldIndentBracedLine + && (lineBeginsWithOpenBrace || lineBeginsWithCloseBrace)) + { + if (!braceIndentVtk) + ++indentCount; + else + { + // determine if a style VTK brace is indented + bool haveUnindentedBrace = false; + for (size_t i = 0; i < headerStack->size(); i++) + { + if (((*headerStack)[i] == &AS_NAMESPACE + || (*headerStack)[i] == &AS_MODULE + || (*headerStack)[i] == &AS_CLASS + || (*headerStack)[i] == &AS_STRUCT) + && i + 1 < headerStack->size() + && (*headerStack)[i + 1] == &AS_OPEN_BRACE) + i++; + else if (lineBeginsWithOpenBrace) + { + // don't double count the current brace + if (i + 1 < headerStack->size() + && (*headerStack)[i] == &AS_OPEN_BRACE) + haveUnindentedBrace = true; + } + else if ((*headerStack)[i] == &AS_OPEN_BRACE) + haveUnindentedBrace = true; + } // end of for loop + if (haveUnindentedBrace) + ++indentCount; + } + } +} + +/** + * Compute indentCount adjustment when in a series of else-if statements + * and shouldBreakElseIfs is requested. + * It increments by one for each 'else' in the tempStack. + */ +int ASBeautifier::adjustIndentCountForBreakElseIfComments() const +{ + assert(isElseHeaderIndent && !tempStacks->empty()); + int indentCountIncrement = 0; + vector<const string*>* lastTempStack = tempStacks->back(); + if (lastTempStack != nullptr) + { + for (size_t i = 0; i < lastTempStack->size(); i++) + { + if (*lastTempStack->at(i) == AS_ELSE) + indentCountIncrement++; + } + } + return indentCountIncrement; +} + +/** + * Extract a preprocessor statement without the #. + * If a error occurs an empty string is returned. + */ +string ASBeautifier::extractPreprocessorStatement(const string& line) const +{ + string preproc; + size_t start = line.find_first_not_of("#/ \t"); + if (start == string::npos) + return preproc; + size_t end = line.find_first_of("/ \t", start); + if (end == string::npos) + end = line.length(); + preproc = line.substr(start, end - start); + return preproc; +} + +void ASBeautifier::adjustObjCMethodDefinitionIndentation(const string& line_) +{ + // register indent for Objective-C continuation line + if (line_.length() > 0 + && (line_[0] == '-' || line_[0] == '+')) + { + if (shouldAlignMethodColon && objCColonAlignSubsequent != -1) + { + string convertedLine = getIndentedSpaceEquivalent(line_); + colonIndentObjCMethodAlignment = convertedLine.find(':'); + int objCColonAlignSubsequentIndent = objCColonAlignSubsequent + indentLength; + if (objCColonAlignSubsequentIndent > colonIndentObjCMethodAlignment) + colonIndentObjCMethodAlignment = objCColonAlignSubsequentIndent; + } + else if (continuationIndentStack->empty() + || continuationIndentStack->back() == 0) + { + continuationIndentStack->emplace_back(indentLength); + isContinuation = true; + } + } + // set indent for last definition line + else if (!lineBeginsWithOpenBrace) + { + if (shouldAlignMethodColon) + spaceIndentCount = computeObjCColonAlignment(line_, colonIndentObjCMethodAlignment); + else if (continuationIndentStack->empty()) + spaceIndentCount = spaceIndentObjCMethodAlignment; + } +} + +void ASBeautifier::adjustObjCMethodCallIndentation(const string& line_) +{ + static int keywordIndentObjCMethodAlignment = 0; + if (shouldAlignMethodColon && objCColonAlignSubsequent != -1) + { + if (isInObjCMethodCallFirst) + { + isInObjCMethodCallFirst = false; + string convertedLine = getIndentedSpaceEquivalent(line_); + bracePosObjCMethodAlignment = convertedLine.find('['); + keywordIndentObjCMethodAlignment = + getObjCFollowingKeyword(convertedLine, bracePosObjCMethodAlignment); + colonIndentObjCMethodAlignment = convertedLine.find(':'); + if (colonIndentObjCMethodAlignment >= 0) + { + int objCColonAlignSubsequentIndent = objCColonAlignSubsequent + indentLength; + if (objCColonAlignSubsequentIndent > colonIndentObjCMethodAlignment) + colonIndentObjCMethodAlignment = objCColonAlignSubsequentIndent; + if (lineBeginsWithOpenBrace) + colonIndentObjCMethodAlignment -= indentLength; + } + } + else + { + if (line_.find(':') != string::npos) + { + if (colonIndentObjCMethodAlignment < 0) + spaceIndentCount += computeObjCColonAlignment(line_, objCColonAlignSubsequent); + else if (objCColonAlignSubsequent > colonIndentObjCMethodAlignment) + spaceIndentCount = computeObjCColonAlignment(line_, objCColonAlignSubsequent); + else + spaceIndentCount = computeObjCColonAlignment(line_, colonIndentObjCMethodAlignment); + } + else + { + if (spaceIndentCount < colonIndentObjCMethodAlignment) + spaceIndentCount += keywordIndentObjCMethodAlignment; + } + } + } + else // align keywords instead of colons + { + if (isInObjCMethodCallFirst) + { + isInObjCMethodCallFirst = false; + string convertedLine = getIndentedSpaceEquivalent(line_); + bracePosObjCMethodAlignment = convertedLine.find('['); + keywordIndentObjCMethodAlignment = + getObjCFollowingKeyword(convertedLine, bracePosObjCMethodAlignment); + } + else + { + if (spaceIndentCount < keywordIndentObjCMethodAlignment + bracePosObjCMethodAlignment) + spaceIndentCount += keywordIndentObjCMethodAlignment; + } + } +} + +/** + * Clear the variables used to align the Objective-C method definitions. + */ +void ASBeautifier::clearObjCMethodDefinitionAlignment() +{ + assert(isImmediatelyPostObjCMethodDefinition); + spaceIndentCount = 0; + spaceIndentObjCMethodAlignment = 0; + colonIndentObjCMethodAlignment = 0; + isInObjCMethodDefinition = false; + isImmediatelyPostObjCMethodDefinition = false; + if (!continuationIndentStack->empty()) + continuationIndentStack->pop_back(); +} + +/** + * Compute the spaceIndentCount necessary to align the current line colon + * with the colon position in the argument. + * If it cannot be aligned indentLength is returned and a new colon + * position is calculated. + */ +int ASBeautifier::computeObjCColonAlignment(const string& line, int colonAlignPosition) const +{ + int colonPosition = line.find(':'); + if (colonPosition < 0 || colonPosition > colonAlignPosition) + return indentLength; + return (colonAlignPosition - colonPosition); +} + +/* + * Compute postition of the keyword following the method call object. + */ +int ASBeautifier::getObjCFollowingKeyword(const string& line, int bracePos) const +{ + assert(line[bracePos] == '['); + size_t firstText = line.find_first_not_of(" \t", bracePos + 1); + if (firstText == string::npos) + return -(indentCount * indentLength - 1); + size_t searchBeg = firstText; + size_t objectEnd = 0; // end of object text + if (line[searchBeg] == '[') + { + objectEnd = line.find(']', searchBeg + 1); + if (objectEnd == string::npos) + return 0; + } + else + { + if (line[searchBeg] == '(') + { + searchBeg = line.find(')', searchBeg + 1); + if (searchBeg == string::npos) + return 0; + } + // bypass the object name + objectEnd = line.find_first_of(" \t", searchBeg + 1); + if (objectEnd == string::npos) + return 0; + --objectEnd; + } + size_t keyPos = line.find_first_not_of(" \t", objectEnd + 1); + if (keyPos == string::npos) + return 0; + return keyPos - firstText; +} + +/** + * Get a line using the current space indent with all tabs replaced by spaces. + * The indentCount is NOT included + * Needed to compute an accurate alignment. + */ +string ASBeautifier::getIndentedSpaceEquivalent(const string& line_) const +{ + string spaceIndent; + spaceIndent.append(spaceIndentCount, ' '); + string convertedLine = spaceIndent + line_; + for (size_t i = spaceIndent.length(); i < convertedLine.length(); i++) + { + if (convertedLine[i] == '\t') + { + size_t numSpaces = indentLength - (i % indentLength); + convertedLine.replace(i, 1, numSpaces, ' '); + i += indentLength - 1; + } + } + return convertedLine; +} + +/** + * Parse the current line to update indentCount and spaceIndentCount. + */ +void ASBeautifier::parseCurrentLine(const string& line) +{ + bool isInLineComment = false; + bool isInOperator = false; + bool isSpecialChar = false; + bool haveCaseIndent = false; + bool haveAssignmentThisLine = false; + bool closingBraceReached = false; + bool previousLineProbation = (probationHeader != nullptr); + char ch = ' '; + int tabIncrementIn = 0; + if (isInQuote + && !haveLineContinuationChar + && !isInVerbatimQuote + && !isInAsm) + isInQuote = false; // missing closing quote + haveLineContinuationChar = false; + + for (size_t i = 0; i < line.length(); i++) + { + ch = line[i]; + + if (isInBeautifySQL) + continue; + + // handle special characters (i.e. backslash+character such as \n, \t, ...) + if (isInQuote && !isInVerbatimQuote) + { + if (isSpecialChar) + { + isSpecialChar = false; + continue; + } + if (line.compare(i, 2, "\\\\") == 0) + { + i++; + continue; + } + if (ch == '\\') + { + if (peekNextChar(line, i) == ' ') // is this '\' at end of line + haveLineContinuationChar = true; + else + isSpecialChar = true; + continue; + } + } + else if (isInDefine && ch == '\\') + continue; + + // bypass whitespace here + if (isWhiteSpace(ch)) + { + if (ch == '\t') + tabIncrementIn += convertTabToSpaces(i, tabIncrementIn); + continue; + } + + // handle quotes (such as 'x' and "Hello Dolly") + if (!(isInComment || isInLineComment) + && (ch == '"' + || (ch == '\'' && !isDigitSeparator(line, i)))) + { + if (!isInQuote) + { + quoteChar = ch; + isInQuote = true; + char prevCh = i > 0 ? line[i - 1] : ' '; + if (isCStyle() && prevCh == 'R') + { + int parenPos = line.find('(', i); + if (parenPos != -1) + { + isInVerbatimQuote = true; + verbatimDelimiter = line.substr(i + 1, parenPos - i - 1); + } + } + else if (isSharpStyle() && prevCh == '@') + isInVerbatimQuote = true; + // check for "C" following "extern" + else if (g_preprocessorCppExternCBrace == 2 && line.compare(i, 3, "\"C\"") == 0) + ++g_preprocessorCppExternCBrace; + } + else if (isInVerbatimQuote && ch == '"') + { + if (isCStyle()) + { + string delim = ')' + verbatimDelimiter; + int delimStart = i - delim.length(); + if (delimStart > 0 && line.substr(delimStart, delim.length()) == delim) + { + isInQuote = false; + isInVerbatimQuote = false; + } + } + else if (isSharpStyle()) + { + if (line.compare(i, 2, "\"\"") == 0) + i++; + else + { + isInQuote = false; + isInVerbatimQuote = false; + continue; + } + } + } + else if (quoteChar == ch) + { + isInQuote = false; + isContinuation = true; + continue; + } + } + if (isInQuote) + continue; + + // handle comments + + if (!(isInComment || isInLineComment) && line.compare(i, 2, "//") == 0) + { + // if there is a 'case' statement after these comments unindent by 1 + if (isCaseHeaderCommentIndent) + --indentCount; + // isElseHeaderIndent is set by ASFormatter if shouldBreakElseIfs is requested + // if there is an 'else' after these comments a tempStacks indent is required + if (isElseHeaderIndent && lineOpensWithLineComment && !tempStacks->empty()) + indentCount += adjustIndentCountForBreakElseIfComments(); + isInLineComment = true; + i++; + continue; + } + else if (!(isInComment || isInLineComment) && line.compare(i, 2, "/*") == 0) + { + // if there is a 'case' statement after these comments unindent by 1 + if (isCaseHeaderCommentIndent && lineOpensWithComment) + --indentCount; + // isElseHeaderIndent is set by ASFormatter if shouldBreakElseIfs is requested + // if there is an 'else' after these comments a tempStacks indent is required + if (isElseHeaderIndent && lineOpensWithComment && !tempStacks->empty()) + indentCount += adjustIndentCountForBreakElseIfComments(); + isInComment = true; + i++; + if (!lineOpensWithComment) // does line start with comment? + blockCommentNoIndent = true; // if no, cannot indent continuation lines + continue; + } + else if ((isInComment || isInLineComment) && line.compare(i, 2, "*/") == 0) + { + size_t firstText = line.find_first_not_of(" \t"); + // if there is a 'case' statement after these comments unindent by 1 + // only if the ending comment is the first entry on the line + if (isCaseHeaderCommentIndent && firstText == i) + --indentCount; + // if this comment close starts the line, must check for else-if indent + // isElseHeaderIndent is set by ASFormatter if shouldBreakElseIfs is requested + // if there is an 'else' after these comments a tempStacks indent is required + if (firstText == i) + { + if (isElseHeaderIndent && !lineOpensWithComment && !tempStacks->empty()) + indentCount += adjustIndentCountForBreakElseIfComments(); + } + isInComment = false; + i++; + blockCommentNoIndent = false; // ok to indent next comment + continue; + } + // treat indented preprocessor lines as a line comment + else if (line[0] == '#' && isIndentedPreprocessor(line, i)) + { + isInLineComment = true; + } + + if (isInLineComment) + { + // bypass rest of the comment up to the comment end + while (i + 1 < line.length()) + i++; + + continue; + } + if (isInComment) + { + // if there is a 'case' statement after these comments unindent by 1 + if (!lineOpensWithComment && isCaseHeaderCommentIndent) + --indentCount; + // isElseHeaderIndent is set by ASFormatter if shouldBreakElseIfs is requested + // if there is an 'else' after these comments a tempStacks indent is required + if (!lineOpensWithComment && isElseHeaderIndent && !tempStacks->empty()) + indentCount += adjustIndentCountForBreakElseIfComments(); + // bypass rest of the comment up to the comment end + while (i + 1 < line.length() + && line.compare(i + 1, 2, "*/") != 0) + i++; + + continue; + } + + // if we have reached this far then we are NOT in a comment or string of special character... + + if (probationHeader != nullptr) + { + if ((probationHeader == &AS_STATIC && ch == '{') + || (probationHeader == &AS_SYNCHRONIZED && ch == '(')) + { + // insert the probation header as a new header + isInHeader = true; + headerStack->emplace_back(probationHeader); + + // handle the specific probation header + isInConditional = (probationHeader == &AS_SYNCHRONIZED); + + isContinuation = false; + // if the probation comes from the previous line, then indent by 1 tab count. + if (previousLineProbation + && ch == '{' + && !(blockIndent && probationHeader == &AS_STATIC)) + { + ++indentCount; + previousLineProbationTab = true; + } + previousLineProbation = false; + } + + // dismiss the probation header + probationHeader = nullptr; + } + + prevNonSpaceCh = currentNonSpaceCh; + currentNonSpaceCh = ch; + if (!isLegalNameChar(ch) && ch != ',' && ch != ';') + { + prevNonLegalCh = currentNonLegalCh; + currentNonLegalCh = ch; + } + + if (isInHeader) + { + isInHeader = false; + currentHeader = headerStack->back(); + } + else + currentHeader = nullptr; + + if (isCStyle() && isInTemplate + && (ch == '<' || ch == '>') + && !(line.length() > i + 1 && line.compare(i, 2, ">=") == 0)) + { + if (ch == '<') + { + ++templateDepth; + continuationIndentStackSizeStack->push_back(continuationIndentStack->size()); + registerContinuationIndent(line, i, spaceIndentCount, tabIncrementIn, 0, true); + } + else if (ch == '>') + { + popLastContinuationIndent(); + if (--templateDepth <= 0) + { + ch = ';'; + isInTemplate = false; + templateDepth = 0; + } + } + } + + // handle parentheses + if (ch == '(' || ch == '[' || ch == ')' || ch == ']') + { + if (ch == '(' || ch == '[') + { + isInOperator = false; + // if have a struct header, this is a declaration not a definition + if (ch == '(' + && !headerStack->empty() + && headerStack->back() == &AS_STRUCT) + { + headerStack->pop_back(); + isInClassHeader = false; + if (line.find(AS_STRUCT, 0) > i) // if not on this line + indentCount -= classInitializerIndents; + if (indentCount < 0) + indentCount = 0; + } + + if (parenDepth == 0) + { + parenStatementStack->push_back(isContinuation); + isContinuation = true; + } + parenDepth++; + if (ch == '[') + { + ++squareBracketCount; + if (squareBracketCount == 1 && isCStyle()) + { + isInObjCMethodCall = true; + isInObjCMethodCallFirst = true; + } + } + + continuationIndentStackSizeStack->push_back(continuationIndentStack->size()); + + if (currentHeader != nullptr) + registerContinuationIndent(line, i, spaceIndentCount, tabIncrementIn, minConditionalIndent, true); + else + registerContinuationIndent(line, i, spaceIndentCount, tabIncrementIn, 0, true); + } + else if (ch == ')' || ch == ']') + { + if (ch == ']') + --squareBracketCount; + if (squareBracketCount <= 0) + { + squareBracketCount = 0; + if (isInObjCMethodCall) + isImmediatelyPostObjCMethodCall = true; + } + foundPreCommandHeader = false; + parenDepth--; + if (parenDepth == 0) + { + if (!parenStatementStack->empty()) // in case of unmatched closing parens + { + isContinuation = parenStatementStack->back(); + parenStatementStack->pop_back(); + } + isInAsm = false; + isInConditional = false; + } + + if (!continuationIndentStackSizeStack->empty()) + { + popLastContinuationIndent(); + + if (!parenIndentStack->empty()) + { + int poppedIndent = parenIndentStack->back(); + parenIndentStack->pop_back(); + + if (i == 0) + spaceIndentCount = poppedIndent; + } + } + } + continue; + } + + if (ch == '{') + { + // first, check if '{' is a block-opener or a static-array opener + bool isBlockOpener = ((prevNonSpaceCh == '{' && braceBlockStateStack->back()) + || prevNonSpaceCh == '}' + || prevNonSpaceCh == ')' + || prevNonSpaceCh == ';' + || peekNextChar(line, i) == '{' + || foundPreCommandHeader + || foundPreCommandMacro + || isInClassHeader + || (isInClassInitializer && !isLegalNameChar(prevNonSpaceCh)) + || isNonInStatementArray + || isInObjCMethodDefinition + || isInObjCInterface + || isSharpAccessor + || isSharpDelegate + || isInExternC + || isInAsmBlock + || getNextWord(line, i) == AS_NEW + || (isInDefine + && (prevNonSpaceCh == '(' + || isLegalNameChar(prevNonSpaceCh)))); + + if (isInObjCMethodDefinition) + { + objCColonAlignSubsequent = 0; + isImmediatelyPostObjCMethodDefinition = true; + if (lineBeginsWithOpenBrace) // for run-in braces + clearObjCMethodDefinitionAlignment(); + } + + if (!isBlockOpener && !isContinuation && !isInClassInitializer && !isInEnum) + { + if (headerStack->empty()) + isBlockOpener = true; + else if (headerStack->back() == &AS_OPEN_BRACE + && headerStack->size() >= 2) + { + if ((*headerStack)[headerStack->size() - 2] == &AS_NAMESPACE + || (*headerStack)[headerStack->size() - 2] == &AS_MODULE + || (*headerStack)[headerStack->size() - 2] == &AS_CLASS + || (*headerStack)[headerStack->size() - 2] == &AS_INTERFACE + || (*headerStack)[headerStack->size() - 2] == &AS_STRUCT + || (*headerStack)[headerStack->size() - 2] == &AS_UNION) + isBlockOpener = true; + } + else if (headerStack->back() == &AS_NAMESPACE + || headerStack->back() == &AS_MODULE + || headerStack->back() == &AS_CLASS + || headerStack->back() == &AS_INTERFACE + || headerStack->back() == &AS_STRUCT + || headerStack->back() == &AS_UNION) + isBlockOpener = true; + } + + if (!isBlockOpener && currentHeader != nullptr) + { + for (size_t n = 0; n < nonParenHeaders->size(); n++) + if (currentHeader == (*nonParenHeaders)[n]) + { + isBlockOpener = true; + break; + } + } + + braceBlockStateStack->push_back(isBlockOpener); + + if (!isBlockOpener) + { + continuationIndentStackSizeStack->push_back(continuationIndentStack->size()); + registerContinuationIndent(line, i, spaceIndentCount, tabIncrementIn, 0, true); + parenDepth++; + if (i == 0) + shouldIndentBracedLine = false; + isInEnumTypeID = false; + + continue; + } + + // this brace is a block opener... + + ++lineOpeningBlocksNum; + + if (isInClassInitializer || isInEnumTypeID) + { + // decrease tab count if brace is broken + if (lineBeginsWithOpenBrace) + { + indentCount -= classInitializerIndents; + // decrease one more if an empty class + if (!headerStack->empty() + && (*headerStack).back() == &AS_CLASS) + { + int nextChar = getNextProgramCharDistance(line, i); + if ((int) line.length() > nextChar && line[nextChar] == '}') + --indentCount; + } + } + } + + if (isInObjCInterface) + { + isInObjCInterface = false; + if (lineBeginsWithOpenBrace) + --indentCount; + } + + if (braceIndent && !namespaceIndent && !headerStack->empty() + && ((*headerStack).back() == &AS_NAMESPACE + || (*headerStack).back() == &AS_MODULE)) + { + shouldIndentBracedLine = false; + --indentCount; + } + + // an indentable struct is treated like a class in the header stack + if (!headerStack->empty() + && (*headerStack).back() == &AS_STRUCT + && isInIndentableStruct) + (*headerStack).back() = &AS_CLASS; + + squareBracketDepthStack->emplace_back(parenDepth); + blockStatementStack->push_back(isContinuation); + + if (!continuationIndentStack->empty()) + { + // completely purge the inStatementIndentStack + while (!continuationIndentStack->empty()) + popLastContinuationIndent(); + if (isInClassInitializer || isInClassHeaderTab) + { + if (lineBeginsWithOpenBrace || lineBeginsWithComma) + spaceIndentCount = 0; + } + else + spaceIndentCount = 0; + } + + blockTabCount += (isContinuation ? 1 : 0); + if (g_preprocessorCppExternCBrace == 3) + ++g_preprocessorCppExternCBrace; + parenDepth = 0; + isInClassHeader = false; + isInClassHeaderTab = false; + isInClassInitializer = false; + isInEnumTypeID = false; + isContinuation = false; + isInQuestion = false; + isInLet = false; + foundPreCommandHeader = false; + foundPreCommandMacro = false; + isInExternC = false; + + tempStacks->emplace_back(new vector<const string*>); + headerStack->emplace_back(&AS_OPEN_BRACE); + lastLineHeader = &AS_OPEN_BRACE; + + continue; + } // end '{' + + //check if a header has been reached + bool isPotentialHeader = isCharPotentialHeader(line, i); + + if (isPotentialHeader && squareBracketCount == 0) + { + const string* newHeader = findHeader(line, i, headers); + + // Qt headers may be variables in C++ + if (isCStyle() + && (newHeader == &AS_FOREVER || newHeader == &AS_FOREACH)) + { + if (line.find_first_of("=;", i) != string::npos) + newHeader = nullptr; + } + else if (newHeader == &AS_USING + && ASBeautifier::peekNextChar(line, i + (*newHeader).length() - 1) != '(') + newHeader = nullptr; + + if (newHeader != nullptr) + { + // if we reached here, then this is a header... + bool isIndentableHeader = true; + + isInHeader = true; + + vector<const string*>* lastTempStack = nullptr;; + if (!tempStacks->empty()) + lastTempStack = tempStacks->back(); + + // if a new block is opened, push a new stack into tempStacks to hold the + // future list of headers in the new block. + + // take care of the special case: 'else if (...)' + if (newHeader == &AS_IF && lastLineHeader == &AS_ELSE) + { + headerStack->pop_back(); + } + + // take care of 'else' + else if (newHeader == &AS_ELSE) + { + if (lastTempStack != nullptr) + { + int indexOfIf = indexOf(*lastTempStack, &AS_IF); + if (indexOfIf != -1) + { + // recreate the header list in headerStack up to the previous 'if' + // from the temporary snapshot stored in lastTempStack. + int restackSize = lastTempStack->size() - indexOfIf - 1; + for (int r = 0; r < restackSize; r++) + { + headerStack->emplace_back(lastTempStack->back()); + lastTempStack->pop_back(); + } + if (!closingBraceReached) + indentCount += restackSize; + } + /* + * If the above if is not true, i.e. no 'if' before the 'else', + * then nothing beautiful will come out of this... + * I should think about inserting an Exception here to notify the caller of this... + */ + } + } + + // check if 'while' closes a previous 'do' + else if (newHeader == &AS_WHILE) + { + if (lastTempStack != nullptr) + { + int indexOfDo = indexOf(*lastTempStack, &AS_DO); + if (indexOfDo != -1) + { + // recreate the header list in headerStack up to the previous 'do' + // from the temporary snapshot stored in lastTempStack. + int restackSize = lastTempStack->size() - indexOfDo - 1; + for (int r = 0; r < restackSize; r++) + { + headerStack->emplace_back(lastTempStack->back()); + lastTempStack->pop_back(); + } + if (!closingBraceReached) + indentCount += restackSize; + } + } + } + // check if 'catch' closes a previous 'try' or 'catch' + else if (newHeader == &AS_CATCH || newHeader == &AS_FINALLY) + { + if (lastTempStack != nullptr) + { + int indexOfTry = indexOf(*lastTempStack, &AS_TRY); + if (indexOfTry == -1) + indexOfTry = indexOf(*lastTempStack, &AS_CATCH); + if (indexOfTry != -1) + { + // recreate the header list in headerStack up to the previous 'try' + // from the temporary snapshot stored in lastTempStack. + int restackSize = lastTempStack->size() - indexOfTry - 1; + for (int r = 0; r < restackSize; r++) + { + headerStack->emplace_back(lastTempStack->back()); + lastTempStack->pop_back(); + } + + if (!closingBraceReached) + indentCount += restackSize; + } + } + } + else if (newHeader == &AS_CASE) + { + isInCase = true; + if (!haveCaseIndent) + { + haveCaseIndent = true; + if (!lineBeginsWithOpenBrace) + --indentCount; + } + } + else if (newHeader == &AS_DEFAULT) + { + isInCase = true; + --indentCount; + } + else if (newHeader == &AS_STATIC + || newHeader == &AS_SYNCHRONIZED) + { + if (!headerStack->empty() + && (headerStack->back() == &AS_STATIC + || headerStack->back() == &AS_SYNCHRONIZED)) + { + isIndentableHeader = false; + } + else + { + isIndentableHeader = false; + probationHeader = newHeader; + } + } + else if (newHeader == &AS_TEMPLATE) + { + isInTemplate = true; + isIndentableHeader = false; + } + + if (isIndentableHeader) + { + headerStack->emplace_back(newHeader); + isContinuation = false; + if (indexOf(*nonParenHeaders, newHeader) == -1) + { + isInConditional = true; + } + lastLineHeader = newHeader; + } + else + isInHeader = false; + + i += newHeader->length() - 1; + + continue; + } // newHeader != nullptr + + if (findHeader(line, i, preCommandHeaders) != nullptr) + foundPreCommandHeader = true; + + // Objective-C NSException macros are preCommandHeaders + if (isCStyle() && findKeyword(line, i, AS_NS_DURING)) + foundPreCommandMacro = true; + if (isCStyle() && findKeyword(line, i, AS_NS_HANDLER)) + foundPreCommandMacro = true; + + if (parenDepth == 0 && findKeyword(line, i, AS_ENUM)) + isInEnum = true; + + if (isSharpStyle() && findKeyword(line, i, AS_LET)) + isInLet = true; + + } // isPotentialHeader + + if (ch == '?') + isInQuestion = true; + + // special handling of colons + if (ch == ':') + { + if (line.length() > i + 1 && line[i + 1] == ':') // look for :: + { + ++i; + continue; + } + else if (isInQuestion) + { + // do nothing special + } + else if (parenDepth > 0) + { + // found a 'for' loop or an objective-C statement + // so do nothing special + } + else if (isInEnum) + { + // found an enum with a base-type + isInEnumTypeID = true; + if (i == 0) + indentCount += classInitializerIndents; + } + else if (isCStyle() + && !isInCase + && (prevNonSpaceCh == ')' || foundPreCommandHeader)) + { + // found a 'class' c'tor initializer + isInClassInitializer = true; + registerContinuationIndentColon(line, i, tabIncrementIn); + if (i == 0) + indentCount += classInitializerIndents; + } + else if (isInClassHeader || isInObjCInterface) + { + // is in a 'class A : public B' definition + isInClassHeaderTab = true; + registerContinuationIndentColon(line, i, tabIncrementIn); + } + else if (isInAsm || isInAsmOneLine || isInAsmBlock) + { + // do nothing special + } + else if (isDigit(peekNextChar(line, i))) + { + // found a bit field - do nothing special + } + else if (isCStyle() && isInClass && prevNonSpaceCh != ')') + { + // found a 'private:' or 'public:' inside a class definition + --indentCount; + if (modifierIndent) + spaceIndentCount += (indentLength / 2); + } + else if (isCStyle() && !isInClass + && headerStack->size() >= 2 + && (*headerStack)[headerStack->size() - 2] == &AS_CLASS + && (*headerStack)[headerStack->size() - 1] == &AS_OPEN_BRACE) + { + // found a 'private:' or 'public:' inside a class definition + // and on the same line as the class opening brace + // do nothing + } + else if (isJavaStyle() && lastLineHeader == &AS_FOR) + { + // found a java for-each statement + // so do nothing special + } + else + { + currentNonSpaceCh = ';'; // so that braces after the ':' will appear as block-openers + char peekedChar = peekNextChar(line, i); + if (isInCase) + { + isInCase = false; + ch = ';'; // from here on, treat char as ';' + } + else if (isCStyle() || (isSharpStyle() && peekedChar == ';')) + { + // is in a label (e.g. 'label1:') + if (labelIndent) + --indentCount; // unindent label by one indent + else if (!lineBeginsWithOpenBrace) + indentCount = 0; // completely flush indent to left + } + } + } + + if ((ch == ';' || (parenDepth > 0 && ch == ',')) && !continuationIndentStackSizeStack->empty()) + while ((int) continuationIndentStackSizeStack->back() + (parenDepth > 0 ? 1 : 0) + < (int) continuationIndentStack->size()) + continuationIndentStack->pop_back(); + + else if (ch == ',' && isInEnum && isNonInStatementArray && !continuationIndentStack->empty()) + continuationIndentStack->pop_back(); + + // handle commas + // previous "isInStatement" will be from an assignment operator or class initializer + if (ch == ',' && parenDepth == 0 && !isContinuation && !isNonInStatementArray) + { + // is comma at end of line + size_t nextChar = line.find_first_not_of(" \t", i + 1); + if (nextChar != string::npos) + { + if (line.compare(nextChar, 2, "//") == 0 + || line.compare(nextChar, 2, "/*") == 0) + nextChar = string::npos; + } + // register indent + if (nextChar == string::npos) + { + // register indent at previous word + if (isJavaStyle() && isInClassHeader) + { + // do nothing for now + } + // register indent at second word on the line + else if (!isInTemplate && !isInClassHeaderTab && !isInClassInitializer) + { + int prevWord = getContinuationIndentComma(line, i); + int continuationIndentCount = prevWord + spaceIndentCount + tabIncrementIn; + continuationIndentStack->emplace_back(continuationIndentCount); + isContinuation = true; + } + } + } + // handle comma first initializers + if (ch == ',' && parenDepth == 0 && lineBeginsWithComma + && (isInClassInitializer || isInClassHeaderTab)) + spaceIndentCount = 0; + + // handle ends of statements + if ((ch == ';' && parenDepth == 0) || ch == '}') + { + if (ch == '}') + { + // first check if this '}' closes a previous block, or a static array... + if (braceBlockStateStack->size() > 1) + { + bool braceBlockState = braceBlockStateStack->back(); + braceBlockStateStack->pop_back(); + if (!braceBlockState) + { + if (!continuationIndentStackSizeStack->empty()) + { + // this brace is a static array + popLastContinuationIndent(); + parenDepth--; + if (i == 0) + shouldIndentBracedLine = false; + + if (!parenIndentStack->empty()) + { + int poppedIndent = parenIndentStack->back(); + parenIndentStack->pop_back(); + if (i == 0) + spaceIndentCount = poppedIndent; + } + } + continue; + } + } + + // this brace is block closer... + + ++lineClosingBlocksNum; + + if (!continuationIndentStackSizeStack->empty()) + popLastContinuationIndent(); + + if (!squareBracketDepthStack->empty()) + { + parenDepth = squareBracketDepthStack->back(); + squareBracketDepthStack->pop_back(); + isContinuation = blockStatementStack->back(); + blockStatementStack->pop_back(); + + if (isContinuation) + blockTabCount--; + } + + closingBraceReached = true; + if (i == 0) + spaceIndentCount = 0; + isInAsmBlock = false; + isInAsm = isInAsmOneLine = isInQuote = false; // close these just in case + + int headerPlace = indexOf(*headerStack, &AS_OPEN_BRACE); + if (headerPlace != -1) + { + const string* popped = headerStack->back(); + while (popped != &AS_OPEN_BRACE) + { + headerStack->pop_back(); + popped = headerStack->back(); + } + headerStack->pop_back(); + + if (headerStack->empty()) + g_preprocessorCppExternCBrace = 0; + + // do not indent namespace brace unless namespaces are indented + if (!namespaceIndent && !headerStack->empty() + && ((*headerStack).back() == &AS_NAMESPACE + || (*headerStack).back() == &AS_MODULE) + && i == 0) // must be the first brace on the line + shouldIndentBracedLine = false; + + if (!tempStacks->empty()) + { + vector<const string*>* temp = tempStacks->back(); + tempStacks->pop_back(); + delete temp; + } + } + + ch = ' '; // needed due to cases such as '}else{', so that headers ('else' in this case) will be identified... + } // ch == '}' + + /* + * Create a temporary snapshot of the current block's header-list in the + * uppermost inner stack in tempStacks, and clear the headerStack up to + * the beginning of the block. + * Thus, the next future statement will think it comes one indent past + * the block's '{' unless it specifically checks for a companion-header + * (such as a previous 'if' for an 'else' header) within the tempStacks, + * and recreates the temporary snapshot by manipulating the tempStacks. + */ + if (!tempStacks->back()->empty()) + while (!tempStacks->back()->empty()) + tempStacks->back()->pop_back(); + while (!headerStack->empty() && headerStack->back() != &AS_OPEN_BRACE) + { + tempStacks->back()->emplace_back(headerStack->back()); + headerStack->pop_back(); + } + + if (parenDepth == 0 && ch == ';') + isContinuation = false; + + if (isInObjCMethodDefinition) + { + objCColonAlignSubsequent = 0; + isImmediatelyPostObjCMethodDefinition = true; + } + + previousLastLineHeader = nullptr; + isInClassHeader = false; // for 'friend' class + isInEnum = false; + isInEnumTypeID = false; + isInQuestion = false; + isInTemplate = false; + isInObjCInterface = false; + foundPreCommandHeader = false; + foundPreCommandMacro = false; + squareBracketCount = 0; + + continue; + } + + if (isPotentialHeader) + { + // check for preBlockStatements in C/C++ ONLY if not within parentheses + // (otherwise 'struct XXX' statements would be wrongly interpreted...) + if (!isInTemplate && !(isCStyle() && parenDepth > 0)) + { + const string* newHeader = findHeader(line, i, preBlockStatements); + // handle CORBA IDL module + if (newHeader == &AS_MODULE) + { + char nextChar = peekNextChar(line, i + newHeader->length() - 1); + if (prevNonSpaceCh == ')' || !isalpha(nextChar)) + newHeader = nullptr; + } + if (newHeader != nullptr + && !(isCStyle() && newHeader == &AS_CLASS && isInEnum)) // is not 'enum class' + { + if (!isSharpStyle()) + headerStack->emplace_back(newHeader); + // do not need 'where' in the headerStack + // do not need second 'class' statement in a row + else if (!(newHeader == &AS_WHERE + || ((newHeader == &AS_CLASS || newHeader == &AS_STRUCT) + && !headerStack->empty() + && (headerStack->back() == &AS_CLASS + || headerStack->back() == &AS_STRUCT)))) + headerStack->emplace_back(newHeader); + + if (!headerStack->empty()) + { + if ((*headerStack).back() == &AS_CLASS + || (*headerStack).back() == &AS_STRUCT + || (*headerStack).back() == &AS_INTERFACE) + { + isInClassHeader = true; + } + else if ((*headerStack).back() == &AS_NAMESPACE + || (*headerStack).back() == &AS_MODULE) + { + // remove continuationIndent from namespace + if (!continuationIndentStack->empty()) + continuationIndentStack->pop_back(); + isContinuation = false; + } + } + + i += newHeader->length() - 1; + continue; + } + } + const string* foundIndentableHeader = findHeader(line, i, indentableHeaders); + + if (foundIndentableHeader != nullptr) + { + // must bypass the header before registering the in statement + i += foundIndentableHeader->length() - 1; + if (!isInOperator && !isInTemplate && !isNonInStatementArray) + { + registerContinuationIndent(line, i, spaceIndentCount, tabIncrementIn, 0, false); + isContinuation = true; + } + continue; + } + + if (isCStyle() && findKeyword(line, i, AS_OPERATOR)) + isInOperator = true; + + if (g_preprocessorCppExternCBrace == 1 && findKeyword(line, i, AS_EXTERN)) + ++g_preprocessorCppExternCBrace; + + if (g_preprocessorCppExternCBrace == 3) // extern "C" is not followed by a '{' + g_preprocessorCppExternCBrace = 0; + + // "new" operator is a pointer, not a calculation + if (findKeyword(line, i, AS_NEW)) + { + if (isContinuation && !continuationIndentStack->empty() && prevNonSpaceCh == '=') + continuationIndentStack->back() = 0; + } + + if (isCStyle()) + { + if (findKeyword(line, i, AS_ASM) + || findKeyword(line, i, AS__ASM__)) + { + isInAsm = true; + } + else if (findKeyword(line, i, AS_MS_ASM) // microsoft specific + || findKeyword(line, i, AS_MS__ASM)) + { + int index = 4; + if (peekNextChar(line, i) == '_') // check for __asm + index = 5; + + char peekedChar = peekNextChar(line, i + index); + if (peekedChar == '{' || peekedChar == ' ') + isInAsmBlock = true; + else + isInAsmOneLine = true; + } + } + + // bypass the entire name for all others + string name = getCurrentWord(line, i); + i += name.length() - 1; + continue; + } + + // Handle Objective-C statements + + if (ch == '@' && !isWhiteSpace(line[i + 1]) + && isCharPotentialHeader(line, i + 1)) + { + string curWord = getCurrentWord(line, i + 1); + if (curWord == AS_INTERFACE && headerStack->empty()) + { + isInObjCInterface = true; + string name = '@' + curWord; + i += name.length() - 1; + continue; + } + else if (isInObjCInterface) + { + --indentCount; + isInObjCInterface = false; + } + + if (curWord == AS_PUBLIC + || curWord == AS_PRIVATE + || curWord == AS_PROTECTED) + { + --indentCount; + if (modifierIndent) + spaceIndentCount += (indentLength / 2); + string name = '@' + curWord; + i += name.length() - 1; + continue; + } + else if (curWord == AS_END) + { + popLastContinuationIndent(); + spaceIndentCount = 0; + isInObjCMethodDefinition = false; + string name = '@' + curWord; + i += name.length() - 1; + continue; + } + } + else if ((ch == '-' || ch == '+') + && peekNextChar(line, i) == '(' + && headerStack->empty() + && line.find_first_not_of(" \t") == i) + { + if (isInObjCInterface) + --indentCount; + isInObjCInterface = false; + isInObjCMethodDefinition = true; + continue; + } + + // Handle operators + + bool isPotentialOperator = isCharPotentialOperator(ch); + + if (isPotentialOperator) + { + // Check if an operator has been reached. + const string* foundAssignmentOp = findOperator(line, i, assignmentOperators); + const string* foundNonAssignmentOp = findOperator(line, i, nonAssignmentOperators); + + if (foundNonAssignmentOp != nullptr) + { + if (foundNonAssignmentOp == &AS_LAMBDA) + foundPreCommandHeader = true; + if (isInTemplate && foundNonAssignmentOp == &AS_GR_GR) + foundNonAssignmentOp = nullptr; + } + + // Since findHeader's boundary checking was not used above, it is possible + // that both an assignment op and a non-assignment op where found, + // e.g. '>>' and '>>='. If this is the case, treat the LONGER one as the + // found operator. + if (foundAssignmentOp != nullptr && foundNonAssignmentOp != nullptr) + { + if (foundAssignmentOp->length() < foundNonAssignmentOp->length()) + foundAssignmentOp = nullptr; + else + foundNonAssignmentOp = nullptr; + } + + if (foundNonAssignmentOp != nullptr) + { + if (foundNonAssignmentOp->length() > 1) + i += foundNonAssignmentOp->length() - 1; + + // For C++ input/output, operator<< and >> should be + // aligned, if we are not in a statement already and + // also not in the "operator<<(...)" header line + if (!isInOperator + && continuationIndentStack->empty() + && isCStyle() + && (foundNonAssignmentOp == &AS_GR_GR + || foundNonAssignmentOp == &AS_LS_LS)) + { + // this will be true if the line begins with the operator + if (i < 2 && spaceIndentCount == 0) + spaceIndentCount += 2 * indentLength; + // align to the beginning column of the operator + registerContinuationIndent(line, i - foundNonAssignmentOp->length(), spaceIndentCount, tabIncrementIn, 0, false); + } + } + + else if (foundAssignmentOp != nullptr) + { + foundPreCommandHeader = false; // clears this for array assignments + foundPreCommandMacro = false; + + if (foundAssignmentOp->length() > 1) + i += foundAssignmentOp->length() - 1; + + if (!isInOperator && !isInTemplate && (!isNonInStatementArray || isInEnum)) + { + // if multiple assignments, align on the previous word + if (foundAssignmentOp == &AS_ASSIGN + && prevNonSpaceCh != ']' // an array + && statementEndsWithComma(line, i)) + { + if (!haveAssignmentThisLine) // only one assignment indent per line + { + // register indent at previous word + haveAssignmentThisLine = true; + int prevWordIndex = getContinuationIndentAssign(line, i); + int continuationIndentCount = prevWordIndex + spaceIndentCount + tabIncrementIn; + continuationIndentStack->emplace_back(continuationIndentCount); + isContinuation = true; + } + } + // don't indent an assignment if 'let' + else if (isInLet) + { + isInLet = false; + } + else if (!lineBeginsWithComma) + { + if (i == 0 && spaceIndentCount == 0) + spaceIndentCount += indentLength; + registerContinuationIndent(line, i, spaceIndentCount, tabIncrementIn, 0, false); + isContinuation = true; + } + } + } + } + } // end of for loop * end of for loop * end of for loop * end of for loop * end of for loop * +} + +} // end namespace astyle diff --git a/astyle/src/ASEnhancer.cpp b/astyle/src/ASEnhancer.cpp new file mode 100755 index 0000000000000000000000000000000000000000..402aa16d4de4853fa1a3dc7cfa6c59e6353612fd --- /dev/null +++ b/astyle/src/ASEnhancer.cpp @@ -0,0 +1,797 @@ +// ASEnhancer.cpp +// Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. +// This code is licensed under the MIT License. +// License.md describes the conditions under which this software may be distributed. + +//----------------------------------------------------------------------------- +// headers +//----------------------------------------------------------------------------- + +#include "astyle.h" + +//----------------------------------------------------------------------------- +// astyle namespace +//----------------------------------------------------------------------------- + +namespace astyle { +// +//----------------------------------------------------------------------------- +// ASEnhancer class +//----------------------------------------------------------------------------- + +/** + * ASEnhancer constructor + */ +ASEnhancer::ASEnhancer() +{ +} + +/** + * Destructor of ASEnhancer + */ +ASEnhancer::~ASEnhancer() +{ +} + +/** + * initialize the ASEnhancer. + * + * init() is called each time an ASFormatter object is initialized. + */ +void ASEnhancer::init(int _fileType, + int _indentLength, + int _tabLength, + bool _useTabs, + bool _forceTab, + bool _namespaceIndent, + bool _caseIndent, + bool _preprocBlockIndent, + bool _preprocDefineIndent, + bool _emptyLineFill, + vector<const pair<const string, const string>* >* _indentableMacros) +{ + // formatting variables from ASFormatter and ASBeautifier + ASBase::init(_fileType); + indentLength = _indentLength; + tabLength = _tabLength; + useTabs = _useTabs; + forceTab = _forceTab; + namespaceIndent = _namespaceIndent; + caseIndent = _caseIndent; + preprocBlockIndent = _preprocBlockIndent; + preprocDefineIndent = _preprocDefineIndent; + emptyLineFill = _emptyLineFill; + indentableMacros = _indentableMacros; + quoteChar = '\''; + + // unindent variables + lineNumber = 0; + braceCount = 0; + isInComment = false; + isInQuote = false; + switchDepth = 0; + eventPreprocDepth = 0; + lookingForCaseBrace = false; + unindentNextLine = false; + shouldUnindentLine = false; + shouldUnindentComment = false; + + // switch struct and vector + sw.switchBraceCount = 0; + sw.unindentDepth = 0; + sw.unindentCase = false; + switchStack.clear(); + + // other variables + nextLineIsEventIndent = false; + isInEventTable = false; + nextLineIsDeclareIndent = false; + isInDeclareSection = false; +} + +/** + * additional formatting for line of source code. + * every line of source code in a source code file should be sent + * one after the other to this function. + * indents event tables + * unindents the case blocks + * + * @param line the original formatted line will be updated if necessary. + */ +void ASEnhancer::enhance(string& line, bool isInNamespace, bool isInPreprocessor, bool isInSQL) +{ + shouldUnindentLine = true; + shouldUnindentComment = false; + lineNumber++; + + // check for beginning of event table + if (nextLineIsEventIndent) + { + isInEventTable = true; + nextLineIsEventIndent = false; + } + + // check for beginning of SQL declare section + if (nextLineIsDeclareIndent) + { + isInDeclareSection = true; + nextLineIsDeclareIndent = false; + } + + if (line.length() == 0 + && !isInEventTable + && !isInDeclareSection + && !emptyLineFill) + return; + + // test for unindent on attached braces + if (unindentNextLine) + { + sw.unindentDepth++; + sw.unindentCase = true; + unindentNextLine = false; + } + + // parse characters in the current line + parseCurrentLine(line, isInPreprocessor, isInSQL); + + // check for SQL indentable lines + if (isInDeclareSection) + { + size_t firstText = line.find_first_not_of(" \t"); + if (firstText == string::npos || line[firstText] != '#') + indentLine(line, 1); + } + + // check for event table indentable lines + if (isInEventTable + && (eventPreprocDepth == 0 + || (namespaceIndent && isInNamespace))) + { + size_t firstText = line.find_first_not_of(" \t"); + if (firstText == string::npos || line[firstText] != '#') + indentLine(line, 1); + } + + if (shouldUnindentComment && sw.unindentDepth > 0) + unindentLine(line, sw.unindentDepth - 1); + else if (shouldUnindentLine && sw.unindentDepth > 0) + unindentLine(line, sw.unindentDepth); +} + +/** + * convert a force-tab indent to spaces + * + * @param line a reference to the line that will be converted. + */ +void ASEnhancer::convertForceTabIndentToSpaces(string& line) const +{ + // replace tab indents with spaces + for (size_t i = 0; i < line.length(); i++) + { + if (!isWhiteSpace(line[i])) + break; + if (line[i] == '\t') + { + line.erase(i, 1); + line.insert(i, tabLength, ' '); + i += tabLength - 1; + } + } +} + +/** + * convert a space indent to force-tab + * + * @param line a reference to the line that will be converted. + */ +void ASEnhancer::convertSpaceIndentToForceTab(string& line) const +{ + assert(tabLength > 0); + + // replace leading spaces with tab indents + size_t newSpaceIndentLength = line.find_first_not_of(" \t"); + size_t tabCount = newSpaceIndentLength / tabLength; // truncate extra spaces + line.replace(0U, tabCount * tabLength, tabCount, '\t'); +} + +/** + * find the colon following a 'case' statement + * + * @param line a reference to the line. + * @param caseIndex the line index of the case statement. + * @return the line index of the colon. + */ +size_t ASEnhancer::findCaseColon(const string& line, size_t caseIndex) const +{ + size_t i = caseIndex; + bool isInQuote_ = false; + char quoteChar_ = ' '; + for (; i < line.length(); i++) + { + if (isInQuote_) + { + if (line[i] == '\\') + { + i++; + continue; + } + else if (line[i] == quoteChar_) // check ending quote + { + isInQuote_ = false; + quoteChar_ = ' '; + continue; + } + else + { + continue; // must close quote before continuing + } + } + if (line[i] == '"' // check opening quote + || (line[i] == '\'' && !isDigitSeparator(line, i))) + { + isInQuote_ = true; + quoteChar_ = line[i]; + continue; + } + if (line[i] == ':') + { + if ((i + 1 < line.length()) && (line[i + 1] == ':')) + i++; // bypass scope resolution operator + else + break; // found it + } + } + return i; +} + +/** +* indent a line by a given number of tabsets + * by inserting leading whitespace to the line argument. + * + * @param line a reference to the line to indent. + * @param indent the number of tabsets to insert. + * @return the number of characters inserted. + */ +int ASEnhancer::indentLine(string& line, int indent) const +{ + if (line.length() == 0 + && !emptyLineFill) + return 0; + + size_t charsToInsert = 0; + + if (forceTab && indentLength != tabLength) + { + // replace tab indents with spaces + convertForceTabIndentToSpaces(line); + // insert the space indents + charsToInsert = indent * indentLength; + line.insert(line.begin(), charsToInsert, ' '); + // replace leading spaces with tab indents + convertSpaceIndentToForceTab(line); + } + else if (useTabs) + { + charsToInsert = indent; + line.insert(line.begin(), charsToInsert, '\t'); + } + else // spaces + { + charsToInsert = indent * indentLength; + line.insert(line.begin(), charsToInsert, ' '); + } + + return charsToInsert; +} + +/** + * check for SQL "BEGIN DECLARE SECTION". + * must compare case insensitive and allow any spacing between words. + * + * @param line a reference to the line to indent. + * @param index the current line index. + * @return true if a hit. + */ +bool ASEnhancer::isBeginDeclareSectionSQL(const string& line, size_t index) const +{ + string word; + size_t hits = 0; + size_t i; + for (i = index; i < line.length(); i++) + { + i = line.find_first_not_of(" \t", i); + if (i == string::npos) + return false; + if (line[i] == ';') + break; + if (!isCharPotentialHeader(line, i)) + continue; + word = getCurrentWord(line, i); + for (size_t j = 0; j < word.length(); j++) + word[j] = (char) toupper(word[j]); + if (word == "EXEC" || word == "SQL") + { + i += word.length() - 1; + continue; + } + if (word == "DECLARE" || word == "SECTION") + { + hits++; + i += word.length() - 1; + continue; + } + if (word == "BEGIN") + { + hits++; + i += word.length() - 1; + continue; + } + return false; + } + if (hits == 3) + return true; + return false; +} + +/** + * check for SQL "END DECLARE SECTION". + * must compare case insensitive and allow any spacing between words. + * + * @param line a reference to the line to indent. + * @param index the current line index. + * @return true if a hit. + */ +bool ASEnhancer::isEndDeclareSectionSQL(const string& line, size_t index) const +{ + string word; + size_t hits = 0; + size_t i; + for (i = index; i < line.length(); i++) + { + i = line.find_first_not_of(" \t", i); + if (i == string::npos) + return false; + if (line[i] == ';') + break; + if (!isCharPotentialHeader(line, i)) + continue; + word = getCurrentWord(line, i); + for (size_t j = 0; j < word.length(); j++) + word[j] = (char) toupper(word[j]); + if (word == "EXEC" || word == "SQL") + { + i += word.length() - 1; + continue; + } + if (word == "DECLARE" || word == "SECTION") + { + hits++; + i += word.length() - 1; + continue; + } + if (word == "END") + { + hits++; + i += word.length() - 1; + continue; + } + return false; + } + if (hits == 3) + return true; + return false; +} + +/** + * check if a one-line brace has been reached, + * i.e. if the currently reached '{' character is closed + * with a complimentary '}' elsewhere on the current line, + *. + * @return false = one-line brace has not been reached. + * true = one-line brace has been reached. + */ +bool ASEnhancer::isOneLineBlockReached(const string& line, int startChar) const +{ + assert(line[startChar] == '{'); + + bool isInComment_ = false; + bool isInQuote_ = false; + int _braceCount = 1; + int lineLength = line.length(); + char quoteChar_ = ' '; + char ch = ' '; + + for (int i = startChar + 1; i < lineLength; ++i) + { + ch = line[i]; + + if (isInComment_) + { + if (line.compare(i, 2, "*/") == 0) + { + isInComment_ = false; + ++i; + } + continue; + } + + if (ch == '\\') + { + ++i; + continue; + } + + if (isInQuote_) + { + if (ch == quoteChar_) + isInQuote_ = false; + continue; + } + + if (ch == '"' + || (ch == '\'' && !isDigitSeparator(line, i))) + { + isInQuote_ = true; + quoteChar_ = ch; + continue; + } + + if (line.compare(i, 2, "//") == 0) + break; + + if (line.compare(i, 2, "/*") == 0) + { + isInComment_ = true; + ++i; + continue; + } + + if (ch == '{') + ++_braceCount; + else if (ch == '}') + --_braceCount; + + if (_braceCount == 0) + return true; + } + + return false; +} + +/** + * parse characters in the current line to determine if an indent + * or unindent is needed. + */ +void ASEnhancer::parseCurrentLine(string& line, bool isInPreprocessor, bool isInSQL) +{ + bool isSpecialChar = false; // is a backslash escape character + + for (size_t i = 0; i < line.length(); i++) + { + char ch = line[i]; + + // bypass whitespace + if (isWhiteSpace(ch)) + continue; + + // handle special characters (i.e. backslash+character such as \n, \t, ...) + if (isSpecialChar) + { + isSpecialChar = false; + continue; + } + if (!(isInComment) && line.compare(i, 2, "\\\\") == 0) + { + i++; + continue; + } + if (!(isInComment) && ch == '\\') + { + isSpecialChar = true; + continue; + } + + // handle quotes (such as 'x' and "Hello Dolly") + if (!isInComment + && (ch == '"' + || (ch == '\'' && !isDigitSeparator(line, i)))) + { + if (!isInQuote) + { + quoteChar = ch; + isInQuote = true; + } + else if (quoteChar == ch) + { + isInQuote = false; + continue; + } + } + + if (isInQuote) + continue; + + // handle comments + + if (!(isInComment) && line.compare(i, 2, "//") == 0) + { + // check for windows line markers + if (line.compare(i + 2, 1, "\xf0") > 0) + lineNumber--; + // unindent if not in case braces + if (line.find_first_not_of(" \t") == i + && sw.switchBraceCount == 1 + && sw.unindentCase) + shouldUnindentComment = true; + break; // finished with the line + } + else if (!(isInComment) && line.compare(i, 2, "/*") == 0) + { + // unindent if not in case braces + if (sw.switchBraceCount == 1 && sw.unindentCase) + shouldUnindentComment = true; + isInComment = true; + size_t commentEnd = line.find("*/", i); + if (commentEnd == string::npos) + i = line.length() - 1; + else + i = commentEnd - 1; + continue; + } + else if ((isInComment) && line.compare(i, 2, "*/") == 0) + { + // unindent if not in case braces + if (sw.switchBraceCount == 1 && sw.unindentCase) + shouldUnindentComment = true; + isInComment = false; + i++; + continue; + } + + if (isInComment) + { + // unindent if not in case braces + if (sw.switchBraceCount == 1 && sw.unindentCase) + shouldUnindentComment = true; + size_t commentEnd = line.find("*/", i); + if (commentEnd == string::npos) + i = line.length() - 1; + else + i = commentEnd - 1; + continue; + } + + // if we have reached this far then we are NOT in a comment or string of special characters + + if (line[i] == '{') + braceCount++; + + if (line[i] == '}') + braceCount--; + + // check for preprocessor within an event table + if (isInEventTable && line[i] == '#' && preprocBlockIndent) + { + string preproc; + preproc = line.substr(i + 1); + if (preproc.substr(0, 2) == "if") // #if, #ifdef, #ifndef) + eventPreprocDepth += 1; + if (preproc.substr(0, 5) == "endif" && eventPreprocDepth > 0) + eventPreprocDepth -= 1; + } + + bool isPotentialKeyword = isCharPotentialHeader(line, i); + + // ---------------- wxWidgets and MFC macros ---------------------------------- + + if (isPotentialKeyword) + { + for (size_t j = 0; j < indentableMacros->size(); j++) + { + // 'first' is the beginning macro + if (findKeyword(line, i, indentableMacros->at(j)->first)) + { + nextLineIsEventIndent = true; + break; + } + } + for (size_t j = 0; j < indentableMacros->size(); j++) + { + // 'second' is the ending macro + if (findKeyword(line, i, indentableMacros->at(j)->second)) + { + isInEventTable = false; + eventPreprocDepth = 0; + break; + } + } + } + + // ---------------- process SQL ----------------------------------------------- + + if (isInSQL) + { + if (isBeginDeclareSectionSQL(line, i)) + nextLineIsDeclareIndent = true; + if (isEndDeclareSectionSQL(line, i)) + isInDeclareSection = false; + break; + } + + // ---------------- process switch statements --------------------------------- + + if (isPotentialKeyword && findKeyword(line, i, ASResource::AS_SWITCH)) + { + switchDepth++; + switchStack.emplace_back(sw); // save current variables + sw.switchBraceCount = 0; + sw.unindentCase = false; // don't clear case until end of switch + i += 5; // bypass switch statement + continue; + } + + // just want unindented case statements from this point + + if (caseIndent + || switchDepth == 0 + || (isInPreprocessor && !preprocDefineIndent)) + { + // bypass the entire word + if (isPotentialKeyword) + { + string name = getCurrentWord(line, i); + i += name.length() - 1; + } + continue; + } + + i = processSwitchBlock(line, i); + + } // end of for loop * end of for loop * end of for loop * end of for loop +} + +/** + * process the character at the current index in a switch block. + * + * @param line a reference to the line to indent. + * @param index the current line index. + * @return the new line index. + */ +size_t ASEnhancer::processSwitchBlock(string& line, size_t index) +{ + size_t i = index; + bool isPotentialKeyword = isCharPotentialHeader(line, i); + + if (line[i] == '{') + { + sw.switchBraceCount++; + if (lookingForCaseBrace) // if 1st after case statement + { + sw.unindentCase = true; // unindenting this case + sw.unindentDepth++; + lookingForCaseBrace = false; // not looking now + } + return i; + } + lookingForCaseBrace = false; // no opening brace, don't indent + + if (line[i] == '}') + { + sw.switchBraceCount--; + assert(sw.switchBraceCount <= braceCount); + if (sw.switchBraceCount == 0) // if end of switch statement + { + int lineUnindent = sw.unindentDepth; + if (line.find_first_not_of(" \t") == i + && !switchStack.empty()) + lineUnindent = switchStack[switchStack.size() - 1].unindentDepth; + if (shouldUnindentLine) + { + if (lineUnindent > 0) + i -= unindentLine(line, lineUnindent); + shouldUnindentLine = false; + } + switchDepth--; + sw = switchStack.back(); + switchStack.pop_back(); + } + return i; + } + + if (isPotentialKeyword + && (findKeyword(line, i, ASResource::AS_CASE) + || findKeyword(line, i, ASResource::AS_DEFAULT))) + { + if (sw.unindentCase) // if unindented last case + { + sw.unindentCase = false; // stop unindenting previous case + sw.unindentDepth--; + } + + i = findCaseColon(line, i); + + i++; + for (; i < line.length(); i++) // bypass whitespace + { + if (!isWhiteSpace(line[i])) + break; + } + if (i < line.length()) + { + if (line[i] == '{') + { + braceCount++; + sw.switchBraceCount++; + if (!isOneLineBlockReached(line, i)) + unindentNextLine = true; + return i; + } + } + lookingForCaseBrace = true; + i--; // need to process this char + return i; + } + if (isPotentialKeyword) + { + string name = getCurrentWord(line, i); // bypass the entire name + i += name.length() - 1; + } + return i; +} + +/** + * unindent a line by a given number of tabsets + * by erasing the leading whitespace from the line argument. + * + * @param line a reference to the line to unindent. + * @param unindent the number of tabsets to erase. + * @return the number of characters erased. + */ +int ASEnhancer::unindentLine(string& line, int unindent) const +{ + size_t whitespace = line.find_first_not_of(" \t"); + + if (whitespace == string::npos) // if line is blank + whitespace = line.length(); // must remove padding, if any + + if (whitespace == 0) + return 0; + + size_t charsToErase = 0; + + if (forceTab && indentLength != tabLength) + { + // replace tab indents with spaces + convertForceTabIndentToSpaces(line); + // remove the space indents + size_t spaceIndentLength = line.find_first_not_of(" \t"); + charsToErase = unindent * indentLength; + if (charsToErase <= spaceIndentLength) + line.erase(0, charsToErase); + else + charsToErase = 0; + // replace leading spaces with tab indents + convertSpaceIndentToForceTab(line); + } + else if (useTabs) + { + charsToErase = unindent; + if (charsToErase <= whitespace) + line.erase(0, charsToErase); + else + charsToErase = 0; + } + else // spaces + { + charsToErase = unindent * indentLength; + if (charsToErase <= whitespace) + line.erase(0, charsToErase); + else + charsToErase = 0; + } + + return charsToErase; +} + +} // end namespace astyle diff --git a/astyle/src/ASFormatter.cpp b/astyle/src/ASFormatter.cpp new file mode 100755 index 0000000000000000000000000000000000000000..b292305ba1d5992e29c787fd26ec4fefca732dd6 --- /dev/null +++ b/astyle/src/ASFormatter.cpp @@ -0,0 +1,7714 @@ +// ASFormatter.cpp +// Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. +// This code is licensed under the MIT License. +// License.md describes the conditions under which this software may be distributed. + +//----------------------------------------------------------------------------- +// headers +//----------------------------------------------------------------------------- + +#include "astyle.h" + +#include <algorithm> +#include <fstream> + +//----------------------------------------------------------------------------- +// astyle namespace +//----------------------------------------------------------------------------- + +namespace astyle { +// +//----------------------------------------------------------------------------- +// ASFormatter class +//----------------------------------------------------------------------------- + +/** + * Constructor of ASFormatter + */ +ASFormatter::ASFormatter() +{ + sourceIterator = nullptr; + enhancer = new ASEnhancer; + preBraceHeaderStack = nullptr; + braceTypeStack = nullptr; + parenStack = nullptr; + structStack = nullptr; + questionMarkStack = nullptr; + lineCommentNoIndent = false; + formattingStyle = STYLE_NONE; + braceFormatMode = NONE_MODE; + pointerAlignment = PTR_ALIGN_NONE; + referenceAlignment = REF_SAME_AS_PTR; + objCColonPadMode = COLON_PAD_NO_CHANGE; + lineEnd = LINEEND_DEFAULT; + maxCodeLength = string::npos; + shouldPadCommas = false; + shouldPadOperators = false; + shouldPadParensOutside = false; + shouldPadFirstParen = false; + shouldPadParensInside = false; + shouldPadHeader = false; + shouldStripCommentPrefix = false; + shouldUnPadParens = false; + attachClosingBraceMode = false; + shouldBreakOneLineBlocks = true; + shouldBreakOneLineHeaders = false; + shouldBreakOneLineStatements = true; + shouldConvertTabs = false; + shouldIndentCol1Comments = false; + shouldIndentPreprocBlock = false; + shouldCloseTemplates = false; + shouldAttachExternC = false; + shouldAttachNamespace = false; + shouldAttachClass = false; + shouldAttachClosingWhile = false; + shouldAttachInline = false; + shouldBreakBlocks = false; + shouldBreakClosingHeaderBlocks = false; + shouldBreakClosingHeaderBraces = false; + shouldDeleteEmptyLines = false; + shouldBreakElseIfs = false; + shouldBreakLineAfterLogical = false; + shouldAddBraces = false; + shouldAddOneLineBraces = false; + shouldRemoveBraces = false; + shouldPadMethodColon = false; + shouldPadMethodPrefix = false; + shouldUnPadMethodPrefix = false; + shouldPadReturnType = false; + shouldUnPadReturnType = false; + shouldPadParamType = false; + shouldUnPadParamType = false; + + // initialize ASFormatter member vectors + formatterFileType = 9; // reset to an invalid type + headers = new vector<const string*>; + nonParenHeaders = new vector<const string*>; + preDefinitionHeaders = new vector<const string*>; + preCommandHeaders = new vector<const string*>; + operators = new vector<const string*>; + assignmentOperators = new vector<const string*>; + castOperators = new vector<const string*>; + + // initialize ASEnhancer member vectors + indentableMacros = new vector<const pair<const string, const string>* >; +} + +/** + * Destructor of ASFormatter + */ +ASFormatter::~ASFormatter() +{ + // delete ASFormatter stack vectors + deleteContainer(preBraceHeaderStack); + deleteContainer(braceTypeStack); + deleteContainer(parenStack); + deleteContainer(structStack); + deleteContainer(questionMarkStack); + + // delete ASFormatter member vectors + formatterFileType = 9; // reset to an invalid type + delete headers; + delete nonParenHeaders; + delete preDefinitionHeaders; + delete preCommandHeaders; + delete operators; + delete assignmentOperators; + delete castOperators; + + // delete ASEnhancer member vectors + delete indentableMacros; + + // must be done when the ASFormatter object is deleted (not ASBeautifier) + // delete ASBeautifier member vectors + ASBeautifier::deleteBeautifierVectors(); + + delete enhancer; +} + +/** + * initialize the ASFormatter. + * + * init() should be called every time a ASFormatter object is to start + * formatting a NEW source file. + * init() receives a pointer to a ASSourceIterator object that will be + * used to iterate through the source code. + * + * @param si a pointer to the ASSourceIterator or ASStreamIterator object. + */ +void ASFormatter::init(ASSourceIterator* si) +{ + buildLanguageVectors(); + fixOptionVariableConflicts(); + ASBeautifier::init(si); + sourceIterator = si; + + enhancer->init(getFileType(), + getIndentLength(), + getTabLength(), + getIndentString() == "\t", + getForceTabIndentation(), + getNamespaceIndent(), + getCaseIndent(), + shouldIndentPreprocBlock, + getPreprocDefineIndent(), + getEmptyLineFill(), + indentableMacros); + + initContainer(preBraceHeaderStack, new vector<const string*>); + initContainer(parenStack, new vector<int>); + initContainer(structStack, new vector<bool>); + initContainer(questionMarkStack, new vector<bool>); + parenStack->emplace_back(0); // parenStack must contain this default entry + initContainer(braceTypeStack, new vector<BraceType>); + braceTypeStack->emplace_back(NULL_TYPE); // braceTypeStack must contain this default entry + clearFormattedLineSplitPoints(); + + currentHeader = nullptr; + currentLine = ""; + readyFormattedLine = ""; + formattedLine = ""; + verbatimDelimiter = ""; + currentChar = ' '; + previousChar = ' '; + previousCommandChar = ' '; + previousNonWSChar = ' '; + quoteChar = '"'; + preprocBlockEnd = 0; + charNum = 0; + checksumIn = 0; + checksumOut = 0; + currentLineFirstBraceNum = string::npos; + formattedLineCommentNum = 0; + leadingSpaces = 0; + previousReadyFormattedLineLength = string::npos; + preprocBraceTypeStackSize = 0; + spacePadNum = 0; + nextLineSpacePadNum = 0; + objCColonAlign = 0; + templateDepth = 0; + squareBracketCount = 0; + runInIndentChars = 0; + tabIncrementIn = 0; + previousBraceType = NULL_TYPE; + + isVirgin = true; + isInVirginLine = true; + isInLineComment = false; + isInComment = false; + isInCommentStartLine = false; + noTrimCommentContinuation = false; + isInPreprocessor = false; + isInPreprocessorBeautify = false; + doesLineStartComment = false; + lineEndsInCommentOnly = false; + lineIsCommentOnly = false; + lineIsLineCommentOnly = false; + lineIsEmpty = false; + isImmediatelyPostCommentOnly = false; + isImmediatelyPostEmptyLine = false; + isInClassInitializer = false; + isInQuote = false; + isInVerbatimQuote = false; + haveLineContinuationChar = false; + isInQuoteContinuation = false; + isHeaderInMultiStatementLine = false; + isSpecialChar = false; + isNonParenHeader = false; + foundNamespaceHeader = false; + foundClassHeader = false; + foundStructHeader = false; + foundInterfaceHeader = false; + foundPreDefinitionHeader = false; + foundPreCommandHeader = false; + foundPreCommandMacro = false; + foundTrailingReturnType = false; + foundCastOperator = false; + foundQuestionMark = false; + isInLineBreak = false; + endOfAsmReached = false; + endOfCodeReached = false; + isFormattingModeOff = false; + isInEnum = false; + isInExecSQL = false; + isInAsm = false; + isInAsmOneLine = false; + isInAsmBlock = false; + isLineReady = false; + elseHeaderFollowsComments = false; + caseHeaderFollowsComments = false; + isPreviousBraceBlockRelated = false; + isInPotentialCalculation = false; + needHeaderOpeningBrace = false; + shouldBreakLineAtNextChar = false; + shouldKeepLineUnbroken = false; + shouldReparseCurrentChar = false; + passedSemicolon = false; + passedColon = false; + isImmediatelyPostNonInStmt = false; + isCharImmediatelyPostNonInStmt = false; + isInTemplate = false; + isImmediatelyPostComment = false; + isImmediatelyPostLineComment = false; + isImmediatelyPostEmptyBlock = false; + isImmediatelyPostObjCMethodPrefix = false; + isImmediatelyPostPreprocessor = false; + isImmediatelyPostReturn = false; + isImmediatelyPostThrow = false; + isImmediatelyPostNewDelete = false; + isImmediatelyPostOperator = false; + isImmediatelyPostTemplate = false; + isImmediatelyPostPointerOrReference = false; + isCharImmediatelyPostReturn = false; + isCharImmediatelyPostThrow = false; + isCharImmediatelyPostNewDelete = false; + isCharImmediatelyPostOperator = false; + isCharImmediatelyPostComment = false; + isPreviousCharPostComment = false; + isCharImmediatelyPostLineComment = false; + isCharImmediatelyPostOpenBlock = false; + isCharImmediatelyPostCloseBlock = false; + isCharImmediatelyPostTemplate = false; + isCharImmediatelyPostPointerOrReference = false; + isInObjCInterface = false; + isInObjCMethodDefinition = false; + isInObjCReturnType = false; + isInObjCSelector = false; + breakCurrentOneLineBlock = false; + shouldRemoveNextClosingBrace = false; + isInBraceRunIn = false; + currentLineBeginsWithBrace = false; + isPrependPostBlockEmptyLineRequested = false; + isAppendPostBlockEmptyLineRequested = false; + isIndentableProprocessor = false; + isIndentableProprocessorBlock = false; + prependEmptyLine = false; + appendOpeningBrace = false; + foundClosingHeader = false; + isImmediatelyPostHeader = false; + isInHeader = false; + isInCase = false; + isFirstPreprocConditional = false; + processedFirstConditional = false; + isJavaStaticConstructor = false; +} + +/** + * build vectors for each programing language + * depending on the file extension. + */ +void ASFormatter::buildLanguageVectors() +{ + if (getFileType() == formatterFileType) // don't build unless necessary + return; + + formatterFileType = getFileType(); + + headers->clear(); + nonParenHeaders->clear(); + preDefinitionHeaders->clear(); + preCommandHeaders->clear(); + operators->clear(); + assignmentOperators->clear(); + castOperators->clear(); + indentableMacros->clear(); // ASEnhancer + + ASResource::buildHeaders(headers, getFileType()); + ASResource::buildNonParenHeaders(nonParenHeaders, getFileType()); + ASResource::buildPreDefinitionHeaders(preDefinitionHeaders, getFileType()); + ASResource::buildPreCommandHeaders(preCommandHeaders, getFileType()); + ASResource::buildOperators(operators, getFileType()); + ASResource::buildAssignmentOperators(assignmentOperators); + ASResource::buildCastOperators(castOperators); + ASResource::buildIndentableMacros(indentableMacros); //ASEnhancer +} + +/** + * set the variables for each predefined style. + * this will override any previous settings. + */ +void ASFormatter::fixOptionVariableConflicts() +{ + if (formattingStyle == STYLE_ALLMAN) + { + setBraceFormatMode(BREAK_MODE); + } + else if (formattingStyle == STYLE_JAVA) + { + setBraceFormatMode(ATTACH_MODE); + } + else if (formattingStyle == STYLE_KR) + { + setBraceFormatMode(LINUX_MODE); + } + else if (formattingStyle == STYLE_STROUSTRUP) + { + setBraceFormatMode(LINUX_MODE); + setBreakClosingHeaderBracesMode(true); + } + else if (formattingStyle == STYLE_WHITESMITH) + { + setBraceFormatMode(BREAK_MODE); + setBraceIndent(true); + setClassIndent(true); // avoid hanging indent with access modifiers + setSwitchIndent(true); // avoid hanging indent with case statements + } + else if (formattingStyle == STYLE_VTK) + { + // the unindented class brace does NOT cause a hanging indent like Whitesmith + setBraceFormatMode(BREAK_MODE); + setBraceIndentVtk(true); // sets both braceIndent and braceIndentVtk + setSwitchIndent(true); // avoid hanging indent with case statements + } + else if (formattingStyle == STYLE_BANNER) + { + // attached braces can have hanging indents with the closing brace + setBraceFormatMode(ATTACH_MODE); + setBraceIndent(true); + setClassIndent(true); // avoid hanging indent with access modifiers + setSwitchIndent(true); // avoid hanging indent with case statements + } + else if (formattingStyle == STYLE_GNU) + { + setBraceFormatMode(BREAK_MODE); + setBlockIndent(true); + } + else if (formattingStyle == STYLE_LINUX) + { + setBraceFormatMode(LINUX_MODE); + // always for Linux style + setMinConditionalIndentOption(MINCOND_ONEHALF); + } + else if (formattingStyle == STYLE_HORSTMANN) + { + setBraceFormatMode(RUN_IN_MODE); + setSwitchIndent(true); + } + else if (formattingStyle == STYLE_1TBS) + { + setBraceFormatMode(LINUX_MODE); + setAddBracesMode(true); + setRemoveBracesMode(false); + } + else if (formattingStyle == STYLE_GOOGLE) + { + setBraceFormatMode(ATTACH_MODE); + setModifierIndent(true); + setClassIndent(false); + } + else if (formattingStyle == STYLE_MOZILLA) + { + setBraceFormatMode(LINUX_MODE); + } + else if (formattingStyle == STYLE_PICO) + { + setBraceFormatMode(RUN_IN_MODE); + setAttachClosingBraceMode(true); + setSwitchIndent(true); + setBreakOneLineBlocksMode(false); + setBreakOneLineStatementsMode(false); + // add-braces won't work for pico, but it could be fixed if necessary + // both options should be set to true + if (shouldAddBraces) + shouldAddOneLineBraces = true; + } + else if (formattingStyle == STYLE_LISP) + { + setBraceFormatMode(ATTACH_MODE); + setAttachClosingBraceMode(true); + setBreakOneLineStatementsMode(false); + // add-one-line-braces won't work for lisp + // only shouldAddBraces should be set to true + if (shouldAddOneLineBraces) + { + shouldAddBraces = true; + shouldAddOneLineBraces = false; + } + } + setMinConditionalIndentLength(); + // if not set by indent=force-tab-x set equal to indentLength + if (getTabLength() == 0) + setDefaultTabLength(); + // add-one-line-braces implies keep-one-line-blocks + if (shouldAddOneLineBraces) + setBreakOneLineBlocksMode(false); + // don't allow add-braces and remove-braces + if (shouldAddBraces || shouldAddOneLineBraces) + setRemoveBracesMode(false); + // don't allow indent-classes and indent-modifiers + if (getClassIndent()) + setModifierIndent(false); +} + +/** + * get the next formatted line. + * + * @return formatted line. + */ +string ASFormatter::nextLine() +{ + const string* newHeader = nullptr; + isInVirginLine = isVirgin; + isCharImmediatelyPostComment = false; + isPreviousCharPostComment = false; + isCharImmediatelyPostLineComment = false; + isCharImmediatelyPostOpenBlock = false; + isCharImmediatelyPostCloseBlock = false; + isCharImmediatelyPostTemplate = false; + + while (!isLineReady) + { + if (shouldReparseCurrentChar) + shouldReparseCurrentChar = false; + else if (!getNextChar()) + { + breakLine(); + continue; + } + else // stuff to do when reading a new character... + { + // make sure that a virgin '{' at the beginning of the file will be treated as a block... + if (isInVirginLine && currentChar == '{' + && currentLineBeginsWithBrace + && previousCommandChar == ' ') + previousCommandChar = '{'; + if (isInClassInitializer + && isBraceType(braceTypeStack->back(), COMMAND_TYPE)) + isInClassInitializer = false; + if (isInBraceRunIn) + isInLineBreak = false; + if (!isWhiteSpace(currentChar)) + isInBraceRunIn = false; + isPreviousCharPostComment = isCharImmediatelyPostComment; + isCharImmediatelyPostComment = false; + isCharImmediatelyPostTemplate = false; + isCharImmediatelyPostReturn = false; + isCharImmediatelyPostThrow = false; + isCharImmediatelyPostNewDelete = false; + isCharImmediatelyPostOperator = false; + isCharImmediatelyPostPointerOrReference = false; + isCharImmediatelyPostOpenBlock = false; + isCharImmediatelyPostCloseBlock = false; + } + + if ((lineIsLineCommentOnly || lineIsCommentOnly) + && currentLine.find("*INDENT-ON*", charNum) != string::npos + && isFormattingModeOff) + { + isFormattingModeOff = false; + breakLine(); + formattedLine = currentLine; + charNum = (int) currentLine.length() - 1; + continue; + } + if (isFormattingModeOff) + { + breakLine(); + formattedLine = currentLine; + charNum = (int) currentLine.length() - 1; + continue; + } + if ((lineIsLineCommentOnly || lineIsCommentOnly) + && currentLine.find("*INDENT-OFF*", charNum) != string::npos) + { + isFormattingModeOff = true; + if (isInLineBreak) // is true if not the first line + breakLine(); + formattedLine = currentLine; + charNum = (int)currentLine.length() - 1; + continue; + } + + if (shouldBreakLineAtNextChar) + { + if (isWhiteSpace(currentChar) && !lineIsEmpty) + continue; + isInLineBreak = true; + shouldBreakLineAtNextChar = false; + } + + if (isInExecSQL && !passedSemicolon) + { + if (currentChar == ';') + passedSemicolon = true; + appendCurrentChar(); + continue; + } + + if (isInLineComment) + { + formatLineCommentBody(); + continue; + } + else if (isInComment) + { + formatCommentBody(); + continue; + } + + else if (isInQuote) + { + formatQuoteBody(); + continue; + } + + // not in quote or comment or line comment + + if (isSequenceReached("//")) + { + formatLineCommentOpener(); + testForTimeToSplitFormattedLine(); + continue; + } + else if (isSequenceReached("/*")) + { + formatCommentOpener(); + testForTimeToSplitFormattedLine(); + continue; + } + else if (currentChar == '"' + || (currentChar == '\'' && !isDigitSeparator(currentLine, charNum))) + { + formatQuoteOpener(); + testForTimeToSplitFormattedLine(); + continue; + } + // treat these preprocessor statements as a line comment + else if (currentChar == '#' + && currentLine.find_first_not_of(" \t") == (size_t) charNum) + { + string preproc = trim(currentLine.c_str() + charNum + 1); + if (preproc.length() > 0 + && isCharPotentialHeader(preproc, 0) + && (findKeyword(preproc, 0, "region") + || findKeyword(preproc, 0, "endregion") + || findKeyword(preproc, 0, "error") + || findKeyword(preproc, 0, "warning") + || findKeyword(preproc, 0, "line"))) + { + currentLine = rtrim(currentLine); // trim the end only + // check for run-in + if (formattedLine.length() > 0 && formattedLine[0] == '{') + { + isInLineBreak = true; + isInBraceRunIn = false; + } + if (previousCommandChar == '}') + currentHeader = nullptr; + isInLineComment = true; + appendCurrentChar(); + continue; + } + } + + if (isInPreprocessor) + { + appendCurrentChar(); + continue; + } + + if (isInTemplate && shouldCloseTemplates) + { + if (previousNonWSChar == '>' && isWhiteSpace(currentChar) && peekNextChar() == '>') + continue; + } + + if (shouldRemoveNextClosingBrace && currentChar == '}') + { + currentLine[charNum] = currentChar = ' '; + shouldRemoveNextClosingBrace = false; + assert(adjustChecksumIn(-'}')); + if (isEmptyLine(currentLine)) + continue; + } + + // handle white space - needed to simplify the rest. + if (isWhiteSpace(currentChar)) + { + appendCurrentChar(); + continue; + } + + /* not in MIDDLE of quote or comment or SQL or white-space of any type ... */ + + // check if in preprocessor + // ** isInPreprocessor will be automatically reset at the beginning + // of a new line in getnextChar() + if (currentChar == '#') + { + isInPreprocessor = true; + // check for run-in + if (formattedLine.length() > 0 && formattedLine[0] == '{') + { + isInLineBreak = true; + isInBraceRunIn = false; + } + processPreprocessor(); + // if top level it is potentially indentable + if (shouldIndentPreprocBlock + && (isBraceType(braceTypeStack->back(), NULL_TYPE) + || isBraceType(braceTypeStack->back(), NAMESPACE_TYPE)) + && !foundClassHeader + && !isInClassInitializer + && sourceIterator->tellg() > preprocBlockEnd) + { + // indent the #if preprocessor blocks + string preproc = ASBeautifier::extractPreprocessorStatement(currentLine); + if (preproc.length() >= 2 && preproc.substr(0, 2) == "if") // #if, #ifdef, #ifndef + { + if (isImmediatelyPostPreprocessor) + breakLine(); + isIndentableProprocessorBlock = isIndentablePreprocessorBlock(currentLine, charNum); + isIndentableProprocessor = isIndentableProprocessorBlock; + } + } + if (isIndentableProprocessorBlock + && charNum < (int) currentLine.length() - 1 + && isWhiteSpace(currentLine[charNum + 1])) + { + size_t nextText = currentLine.find_first_not_of(" \t", charNum + 1); + if (nextText != string::npos) + currentLine.erase(charNum + 1, nextText - charNum - 1); + } + if (isIndentableProprocessorBlock + && sourceIterator->tellg() >= preprocBlockEnd) + isIndentableProprocessorBlock = false; + // need to fall thru here to reset the variables + } + + /* not in preprocessor ... */ + + if (isImmediatelyPostComment) + { + caseHeaderFollowsComments = false; + isImmediatelyPostComment = false; + isCharImmediatelyPostComment = true; + } + + if (isImmediatelyPostLineComment) + { + caseHeaderFollowsComments = false; + isImmediatelyPostLineComment = false; + isCharImmediatelyPostLineComment = true; + } + + if (isImmediatelyPostReturn) + { + isImmediatelyPostReturn = false; + isCharImmediatelyPostReturn = true; + } + + if (isImmediatelyPostThrow) + { + isImmediatelyPostThrow = false; + isCharImmediatelyPostThrow = true; + } + + if (isImmediatelyPostNewDelete) + { + isImmediatelyPostNewDelete = false; + isCharImmediatelyPostNewDelete = true; + } + + if (isImmediatelyPostOperator) + { + isImmediatelyPostOperator = false; + isCharImmediatelyPostOperator = true; + } + if (isImmediatelyPostTemplate) + { + isImmediatelyPostTemplate = false; + isCharImmediatelyPostTemplate = true; + } + if (isImmediatelyPostPointerOrReference) + { + isImmediatelyPostPointerOrReference = false; + isCharImmediatelyPostPointerOrReference = true; + } + + // reset isImmediatelyPostHeader information + if (isImmediatelyPostHeader) + { + // should braces be added + if (currentChar != '{' + && shouldAddBraces + && (shouldBreakOneLineStatements || !isHeaderInMultiStatementLine) + && isOkToBreakBlock(braceTypeStack->back())) + { + bool bracesAdded = addBracesToStatement(); + if (bracesAdded && !shouldAddOneLineBraces) + { + size_t firstText = currentLine.find_first_not_of(" \t"); + assert(firstText != string::npos); + if ((int) firstText == charNum || shouldBreakOneLineHeaders) + breakCurrentOneLineBlock = true; + } + } + // should braces be removed + else if (currentChar == '{' && shouldRemoveBraces) + { + bool bracesRemoved = removeBracesFromStatement(); + if (bracesRemoved) + { + shouldRemoveNextClosingBrace = true; + if (isBeforeAnyLineEndComment(charNum)) + spacePadNum--; + else if (shouldBreakOneLineBlocks + || (currentLineBeginsWithBrace + && currentLine.find_first_not_of(" \t") != string::npos)) + shouldBreakLineAtNextChar = true; + continue; + } + } + + // break 'else-if' if shouldBreakElseIfs is requested + if (shouldBreakElseIfs + && currentHeader == &AS_ELSE + && isOkToBreakBlock(braceTypeStack->back()) + && !isBeforeAnyComment() + && (shouldBreakOneLineStatements || !isHeaderInMultiStatementLine)) + { + string nextText = peekNextText(currentLine.substr(charNum)); + if (nextText.length() > 0 + && isCharPotentialHeader(nextText, 0) + && ASBase::findHeader(nextText, 0, headers) == &AS_IF) + { + isInLineBreak = true; + } + } + + // break a header (e.g. if, while, else) from the following statement + if (shouldBreakOneLineHeaders + && peekNextChar() != ' ' + && (shouldBreakOneLineStatements + || (!isHeaderInMultiStatementLine + && !isMultiStatementLine())) + && isOkToBreakBlock(braceTypeStack->back()) + && !isBeforeAnyComment()) + { + if (currentChar == '{') + { + if (!currentLineBeginsWithBrace) + { + if (isOneLineBlockReached(currentLine, charNum) == 3) + isInLineBreak = false; + else + breakCurrentOneLineBlock = true; + } + } + else if (currentHeader == &AS_ELSE) + { + string nextText = peekNextText(currentLine.substr(charNum), true); + if (nextText.length() > 0 + && ((isCharPotentialHeader(nextText, 0) + && ASBase::findHeader(nextText, 0, headers) != &AS_IF) + || nextText[0] == '{')) + isInLineBreak = true; + } + else + { + isInLineBreak = true; + } + } + + isImmediatelyPostHeader = false; + } + + if (passedSemicolon) // need to break the formattedLine + { + passedSemicolon = false; + if (parenStack->back() == 0 && !isCharImmediatelyPostComment && currentChar != ';') // allow ;; + { + // does a one-line block have ending comments? + if (isBraceType(braceTypeStack->back(), SINGLE_LINE_TYPE)) + { + size_t blockEnd = currentLine.rfind(AS_CLOSE_BRACE); + assert(blockEnd != string::npos); + // move ending comments to this formattedLine + if (isBeforeAnyLineEndComment(blockEnd)) + { + size_t commentStart = currentLine.find_first_not_of(" \t", blockEnd + 1); + assert(commentStart != string::npos); + assert((currentLine.compare(commentStart, 2, "//") == 0) + || (currentLine.compare(commentStart, 2, "/*") == 0)); + formattedLine.append(getIndentLength() - 1, ' '); + // append comment + int charNumSave = charNum; + charNum = commentStart; + while (charNum < (int) currentLine.length()) + { + currentChar = currentLine[charNum]; + if (currentChar == '\t' && shouldConvertTabs) + convertTabToSpaces(); + formattedLine.append(1, currentChar); + ++charNum; + } + size_t commentLength = currentLine.length() - commentStart; + currentLine.erase(commentStart, commentLength); + charNum = charNumSave; + currentChar = currentLine[charNum]; + testForTimeToSplitFormattedLine(); + } + } + isInExecSQL = false; + shouldReparseCurrentChar = true; + if (formattedLine.find_first_not_of(" \t") != string::npos) + isInLineBreak = true; + if (needHeaderOpeningBrace) + { + isCharImmediatelyPostCloseBlock = true; + needHeaderOpeningBrace = false; + } + continue; + } + } + + if (passedColon) + { + passedColon = false; + if (parenStack->back() == 0 + && !isBeforeAnyComment() + && (formattedLine.find_first_not_of(" \t") != string::npos)) + { + shouldReparseCurrentChar = true; + isInLineBreak = true; + continue; + } + } + + // Check if in template declaration, e.g. foo<bar> or foo<bar,fig> + if (!isInTemplate && currentChar == '<') + { + checkIfTemplateOpener(); + } + + // handle parens + if (currentChar == '(' || currentChar == '[' || (isInTemplate && currentChar == '<')) + { + questionMarkStack->push_back(foundQuestionMark); + foundQuestionMark = false; + parenStack->back()++; + if (currentChar == '[') + { + ++squareBracketCount; + if (getAlignMethodColon() && squareBracketCount == 1 && isCStyle()) + objCColonAlign = findObjCColonAlignment(); + } + } + else if (currentChar == ')' || currentChar == ']' || (isInTemplate && currentChar == '>')) + { + foundPreCommandHeader = false; + parenStack->back()--; + // this can happen in preprocessor directives + if (parenStack->back() < 0) + parenStack->back() = 0; + if (!questionMarkStack->empty()) + { + foundQuestionMark = questionMarkStack->back(); + questionMarkStack->pop_back(); + } + if (isInTemplate && currentChar == '>') + { + templateDepth--; + if (templateDepth == 0) + { + isInTemplate = false; + isImmediatelyPostTemplate = true; + } + } + + // check if this parenthesis closes a header, e.g. if (...), while (...) + if (isInHeader && parenStack->back() == 0) + { + isInHeader = false; + isImmediatelyPostHeader = true; + foundQuestionMark = false; + } + if (currentChar == ']') + { + --squareBracketCount; + if (squareBracketCount <= 0) + { + squareBracketCount = 0; + objCColonAlign = 0; + } + } + if (currentChar == ')') + { + foundCastOperator = false; + if (parenStack->back() == 0) + endOfAsmReached = true; + } + } + + // handle braces + if (currentChar == '{' || currentChar == '}') + { + // if appendOpeningBrace this was already done for the original brace + if (currentChar == '{' && !appendOpeningBrace) + { + BraceType newBraceType = getBraceType(); + breakCurrentOneLineBlock = false; + foundNamespaceHeader = false; + foundClassHeader = false; + foundStructHeader = false; + foundInterfaceHeader = false; + foundPreDefinitionHeader = false; + foundPreCommandHeader = false; + foundPreCommandMacro = false; + foundTrailingReturnType = false; + isInPotentialCalculation = false; + isInObjCMethodDefinition = false; + isInObjCInterface = false; + isInEnum = false; + isJavaStaticConstructor = false; + isCharImmediatelyPostNonInStmt = false; + needHeaderOpeningBrace = false; + shouldKeepLineUnbroken = false; + objCColonAlign = 0; + + isPreviousBraceBlockRelated = !isBraceType(newBraceType, ARRAY_TYPE); + braceTypeStack->emplace_back(newBraceType); + preBraceHeaderStack->emplace_back(currentHeader); + currentHeader = nullptr; + structStack->push_back(isInIndentableStruct); + if (isBraceType(newBraceType, STRUCT_TYPE) && isCStyle()) + isInIndentableStruct = isStructAccessModified(currentLine, charNum); + else + isInIndentableStruct = false; + } + + // this must be done before the braceTypeStack is popped + BraceType braceType = braceTypeStack->back(); + bool isOpeningArrayBrace = (isBraceType(braceType, ARRAY_TYPE) + && braceTypeStack->size() >= 2 + && !isBraceType((*braceTypeStack)[braceTypeStack->size() - 2], ARRAY_TYPE) + ); + + if (currentChar == '}') + { + // if a request has been made to append a post block empty line, + // but the block exists immediately before a closing brace, + // then there is no need for the post block empty line. + isAppendPostBlockEmptyLineRequested = false; + if (isInAsm) + endOfAsmReached = true; + isInAsmOneLine = isInQuote = false; + shouldKeepLineUnbroken = false; + squareBracketCount = 0; + + if (braceTypeStack->size() > 1) + { + previousBraceType = braceTypeStack->back(); + braceTypeStack->pop_back(); + isPreviousBraceBlockRelated = !isBraceType(braceType, ARRAY_TYPE); + } + else + { + previousBraceType = NULL_TYPE; + isPreviousBraceBlockRelated = false; + } + + if (!preBraceHeaderStack->empty()) + { + currentHeader = preBraceHeaderStack->back(); + preBraceHeaderStack->pop_back(); + } + else + currentHeader = nullptr; + + if (!structStack->empty()) + { + isInIndentableStruct = structStack->back(); + structStack->pop_back(); + } + else + isInIndentableStruct = false; + + if (isNonInStatementArray + && (!isBraceType(braceTypeStack->back(), ARRAY_TYPE) // check previous brace + || peekNextChar() == ';')) // check for "};" added V2.01 + isImmediatelyPostNonInStmt = true; + + if (!shouldBreakOneLineStatements + && ASBeautifier::getNextWord(currentLine, charNum) == AS_ELSE) + { + // handle special case of "else" at the end of line + size_t nextText = currentLine.find_first_not_of(" \t", charNum + 1); + if (ASBeautifier::peekNextChar(currentLine, nextText + 3) == ' ') + shouldBreakLineAtNextChar = true; + } + } + + // format braces + appendOpeningBrace = false; + if (isBraceType(braceType, ARRAY_TYPE)) + { + formatArrayBraces(braceType, isOpeningArrayBrace); + } + else + { + if (currentChar == '{') + formatOpeningBrace(braceType); + else + formatClosingBrace(braceType); + } + continue; + } + + if ((((previousCommandChar == '{' && isPreviousBraceBlockRelated) + || ((previousCommandChar == '}' + && !isImmediatelyPostEmptyBlock + && isPreviousBraceBlockRelated + && !isPreviousCharPostComment // Fixes wrongly appended newlines after '}' immediately after comments + && peekNextChar() != ' ' + && !isBraceType(previousBraceType, DEFINITION_TYPE)) + && !isBraceType(braceTypeStack->back(), DEFINITION_TYPE))) + && isOkToBreakBlock(braceTypeStack->back())) + // check for array + || (previousCommandChar == '{' // added 9/30/2010 + && isBraceType(braceTypeStack->back(), ARRAY_TYPE) + && !isBraceType(braceTypeStack->back(), SINGLE_LINE_TYPE) + && isNonInStatementArray) + // check for pico one line braces + || (formattingStyle == STYLE_PICO + && (previousCommandChar == '{' && isPreviousBraceBlockRelated) + && isBraceType(braceTypeStack->back(), COMMAND_TYPE) + && isBraceType(braceTypeStack->back(), SINGLE_LINE_TYPE) + && braceFormatMode == RUN_IN_MODE) + ) + { + isCharImmediatelyPostOpenBlock = (previousCommandChar == '{'); + isCharImmediatelyPostCloseBlock = (previousCommandChar == '}'); + + if (isCharImmediatelyPostOpenBlock + && !isCharImmediatelyPostComment + && !isCharImmediatelyPostLineComment) + { + previousCommandChar = ' '; + + if (braceFormatMode == NONE_MODE) + { + if (isBraceType(braceTypeStack->back(), SINGLE_LINE_TYPE) + && (isBraceType(braceTypeStack->back(), BREAK_BLOCK_TYPE) + || shouldBreakOneLineBlocks)) + isInLineBreak = true; + else if (currentLineBeginsWithBrace) + formatRunIn(); + else + breakLine(); + } + else if (braceFormatMode == RUN_IN_MODE + && currentChar != '#') + formatRunIn(); + else + isInLineBreak = true; + } + else if (isCharImmediatelyPostCloseBlock + && shouldBreakOneLineStatements + && !isCharImmediatelyPostComment + && ((isLegalNameChar(currentChar) && currentChar != '.') + || currentChar == '+' + || currentChar == '-' + || currentChar == '*' + || currentChar == '&' + || currentChar == '(')) + { + previousCommandChar = ' '; + isInLineBreak = true; + } + } + + // reset block handling flags + isImmediatelyPostEmptyBlock = false; + + // look for headers + bool isPotentialHeader = isCharPotentialHeader(currentLine, charNum); + + if (isPotentialHeader && !isInTemplate && squareBracketCount == 0) + { + isNonParenHeader = false; + foundClosingHeader = false; + + newHeader = findHeader(headers); + + // Qt headers may be variables in C++ + if (isCStyle() + && (newHeader == &AS_FOREVER || newHeader == &AS_FOREACH)) + { + if (currentLine.find_first_of("=;", charNum) != string::npos) + newHeader = nullptr; + } + if (isJavaStyle() + && (newHeader == &AS_SYNCHRONIZED)) + { + // want synchronized statements not synchronized methods + if (!isBraceType(braceTypeStack->back(), COMMAND_TYPE)) + newHeader = nullptr; + } + else if (newHeader == &AS_USING + && ASBeautifier::peekNextChar( + currentLine, charNum + (*newHeader).length() - 1) != '(') + newHeader = nullptr; + + if (newHeader != nullptr) + { + foundClosingHeader = isClosingHeader(newHeader); + + if (!foundClosingHeader) + { + // these are closing headers + if ((newHeader == &AS_WHILE && currentHeader == &AS_DO) + || (newHeader == &_AS_FINALLY && currentHeader == &_AS_TRY) + || (newHeader == &_AS_EXCEPT && currentHeader == &_AS_TRY)) + foundClosingHeader = true; + // don't append empty block for these related headers + else if (isSharpStyle() + && previousNonWSChar == '}' + && ((newHeader == &AS_SET && currentHeader == &AS_GET) + || (newHeader == &AS_REMOVE && currentHeader == &AS_ADD)) + && isOkToBreakBlock(braceTypeStack->back())) + isAppendPostBlockEmptyLineRequested = false; + } + + // TODO: this can be removed in a future release + // version 3.0 - break erroneous attached header from previous versions + if (isSharpStyle() + && ((newHeader == &AS_SET && currentHeader == &AS_GET) + || (newHeader == &AS_REMOVE && currentHeader == &AS_ADD)) + && !isBraceType(braceTypeStack->back(), SINGLE_LINE_TYPE) + && currentLine[currentLine.find_first_not_of(" \t")] == '}') + isInLineBreak = true; + // END TODO + + const string* previousHeader = currentHeader; + currentHeader = newHeader; + needHeaderOpeningBrace = true; + + // is the previous statement on the same line? + if ((previousNonWSChar == ';' || previousNonWSChar == ':') + && !isInLineBreak + && isOkToBreakBlock(braceTypeStack->back())) + { + // if breaking lines, break the line at the header + // except for multiple 'case' statements on a line + if (maxCodeLength != string::npos + && previousHeader != &AS_CASE) + isInLineBreak = true; + else + isHeaderInMultiStatementLine = true; + } + + if (foundClosingHeader && previousNonWSChar == '}') + { + if (isOkToBreakBlock(braceTypeStack->back())) + isLineBreakBeforeClosingHeader(); + + // get the adjustment for a comment following the closing header + if (isInLineBreak) + nextLineSpacePadNum = getNextLineCommentAdjustment(); + else + spacePadNum = getCurrentLineCommentAdjustment(); + } + + // check if the found header is non-paren header + isNonParenHeader = findHeader(nonParenHeaders) != nullptr; + + if (isNonParenHeader + && (currentHeader == &AS_CATCH + || currentHeader == &AS_CASE)) + { + int startChar = charNum + currentHeader->length() - 1; + if (ASBeautifier::peekNextChar(currentLine, startChar) == '(') + isNonParenHeader = false; + } + + // join 'else if' statements + if (currentHeader == &AS_IF + && previousHeader == &AS_ELSE + && isInLineBreak + && !shouldBreakElseIfs + && !isCharImmediatelyPostLineComment + && !isImmediatelyPostPreprocessor) + { + // 'else' must be last thing on the line + size_t start = formattedLine.length() >= 6 ? formattedLine.length() - 6 : 0; + if (formattedLine.find(AS_ELSE, start) != string::npos) + { + appendSpacePad(); + isInLineBreak = false; + } + } + + appendSequence(*currentHeader); + goForward(currentHeader->length() - 1); + // if a paren-header is found add a space after it, if needed + // this checks currentLine, appendSpacePad() checks formattedLine + // in 'case' and C# 'catch' can be either a paren or non-paren header + if (shouldPadHeader + && !isNonParenHeader + && charNum < (int) currentLine.length() - 1 && !isWhiteSpace(currentLine[charNum + 1])) + appendSpacePad(); + + // Signal that a header has been reached + // *** But treat a closing while() (as in do...while) + // as if it were NOT a header since a closing while() + // should never have a block after it! + if (currentHeader != &AS_CASE && currentHeader != &AS_DEFAULT + && !(foundClosingHeader && currentHeader == &AS_WHILE)) + { + isInHeader = true; + + // in C# 'catch' and 'delegate' can be a paren or non-paren header + if (isNonParenHeader && !isSharpStyleWithParen(currentHeader)) + { + isImmediatelyPostHeader = true; + isInHeader = false; + } + } + + if (shouldBreakBlocks + && isOkToBreakBlock(braceTypeStack->back()) + && !isHeaderInMultiStatementLine) + { + if (previousHeader == nullptr + && !foundClosingHeader + && !isCharImmediatelyPostOpenBlock + && !isImmediatelyPostCommentOnly) + { + isPrependPostBlockEmptyLineRequested = true; + } + + if (isClosingHeader(currentHeader) + || foundClosingHeader) + { + isPrependPostBlockEmptyLineRequested = false; + } + + if (shouldBreakClosingHeaderBlocks + && isCharImmediatelyPostCloseBlock + && !isImmediatelyPostCommentOnly + && !(currentHeader == &AS_WHILE // do-while + && foundClosingHeader)) + { + isPrependPostBlockEmptyLineRequested = true; + } + } + + if (currentHeader == &AS_CASE + || currentHeader == &AS_DEFAULT) + isInCase = true; + + continue; + } + else if ((newHeader = findHeader(preDefinitionHeaders)) != nullptr + && parenStack->back() == 0 + && !isInEnum) // not C++11 enum class + { + if (newHeader == &AS_NAMESPACE || newHeader == &AS_MODULE) + foundNamespaceHeader = true; + if (newHeader == &AS_CLASS) + foundClassHeader = true; + if (newHeader == &AS_STRUCT) + foundStructHeader = true; + if (newHeader == &AS_INTERFACE) + foundInterfaceHeader = true; + foundPreDefinitionHeader = true; + appendSequence(*newHeader); + goForward(newHeader->length() - 1); + + continue; + } + else if ((newHeader = findHeader(preCommandHeaders)) != nullptr) + { + // a 'const' variable is not a preCommandHeader + if (previousNonWSChar == ')') + foundPreCommandHeader = true; + } + else if ((newHeader = findHeader(castOperators)) != nullptr) + { + foundCastOperator = true; + appendSequence(*newHeader); + goForward(newHeader->length() - 1); + continue; + } + } // (isPotentialHeader && !isInTemplate) + + if (isInLineBreak) // OK to break line here + { + breakLine(); + if (isInVirginLine) // adjust for the first line + { + lineCommentNoBeautify = lineCommentNoIndent; + lineCommentNoIndent = false; + if (isImmediatelyPostPreprocessor) + { + isInIndentablePreproc = isIndentableProprocessor; + isIndentableProprocessor = false; + } + } + } + + if (previousNonWSChar == '}' || currentChar == ';') + { + if (currentChar == ';') + { + squareBracketCount = 0; + + if (((shouldBreakOneLineStatements + || isBraceType(braceTypeStack->back(), SINGLE_LINE_TYPE)) + && isOkToBreakBlock(braceTypeStack->back())) + && !(attachClosingBraceMode && peekNextChar() == '}')) + { + passedSemicolon = true; + } + else if (!shouldBreakOneLineStatements + && ASBeautifier::getNextWord(currentLine, charNum) == AS_ELSE) + { + // handle special case of "else" at the end of line + size_t nextText = currentLine.find_first_not_of(" \t", charNum + 1); + if (ASBeautifier::peekNextChar(currentLine, nextText + 3) == ' ') + passedSemicolon = true; + } + + if (shouldBreakBlocks + && currentHeader != nullptr + && currentHeader != &AS_CASE + && currentHeader != &AS_DEFAULT + && !isHeaderInMultiStatementLine + && parenStack->back() == 0) + { + isAppendPostBlockEmptyLineRequested = true; + } + } + if (currentChar != ';' + || (needHeaderOpeningBrace && parenStack->back() == 0)) + currentHeader = nullptr; + resetEndOfStatement(); + } + + if (currentChar == ':' + && previousChar != ':' // not part of '::' + && peekNextChar() != ':') // not part of '::' + { + if (isInCase) + { + isInCase = false; + if (shouldBreakOneLineStatements) + passedColon = true; + } + else if (isCStyle() // for C/C++ only + && isOkToBreakBlock(braceTypeStack->back()) + && shouldBreakOneLineStatements + && !foundQuestionMark // not in a ?: sequence + && !foundPreDefinitionHeader // not in a definition block + && previousCommandChar != ')' // not after closing paren of a method header + && !foundPreCommandHeader // not after a 'noexcept' + && squareBracketCount == 0 // not in objC method call + && !isInObjCMethodDefinition // not objC '-' or '+' method + && !isInObjCInterface // not objC @interface + && !isInObjCSelector // not objC @selector + && !isDigit(peekNextChar()) // not a bit field + && !isInEnum // not an enum with a base type + && !isInAsm // not in extended assembler + && !isInAsmOneLine // not in extended assembler + && !isInAsmBlock) // not in extended assembler + { + passedColon = true; + } + + if (isCStyle() + && shouldPadMethodColon + && (squareBracketCount > 0 || isInObjCMethodDefinition || isInObjCSelector) + && !foundQuestionMark) // not in a ?: sequence + padObjCMethodColon(); + + if (isInObjCInterface) + { + appendSpacePad(); + if ((int) currentLine.length() > charNum + 1 + && !isWhiteSpace(currentLine[charNum + 1])) + currentLine.insert(charNum + 1, " "); + } + + if (isClassInitializer()) + isInClassInitializer = true; + } + + if (currentChar == '?') + foundQuestionMark = true; + + if (isPotentialHeader && !isInTemplate) + { + if (findKeyword(currentLine, charNum, AS_NEW) + || findKeyword(currentLine, charNum, AS_DELETE)) + { + isInPotentialCalculation = false; + isImmediatelyPostNewDelete = true; + } + + if (findKeyword(currentLine, charNum, AS_RETURN)) + { + isInPotentialCalculation = true; // return is the same as an = sign + isImmediatelyPostReturn = true; + } + + if (findKeyword(currentLine, charNum, AS_OPERATOR)) + isImmediatelyPostOperator = true; + + if (findKeyword(currentLine, charNum, AS_ENUM)) + { + size_t firstNum = currentLine.find_first_of("(){},/"); + if (firstNum == string::npos + || currentLine[firstNum] == '{' + || currentLine[firstNum] == '/') + isInEnum = true; + } + + if (isCStyle() + && findKeyword(currentLine, charNum, AS_THROW) + && previousCommandChar != ')' + && !foundPreCommandHeader) // 'const' throw() + isImmediatelyPostThrow = true; + + if (isCStyle() && findKeyword(currentLine, charNum, AS_EXTERN) && isExternC()) + isInExternC = true; + + if (isCStyle() && findKeyword(currentLine, charNum, AS_AUTO) + && (isBraceType(braceTypeStack->back(), NULL_TYPE) + || isBraceType(braceTypeStack->back(), NAMESPACE_TYPE) + || isBraceType(braceTypeStack->back(), CLASS_TYPE))) + foundTrailingReturnType = true; + + // Objective-C NSException macros are preCommandHeaders + if (isCStyle() && findKeyword(currentLine, charNum, AS_NS_DURING)) + foundPreCommandMacro = true; + if (isCStyle() && findKeyword(currentLine, charNum, AS_NS_HANDLER)) + foundPreCommandMacro = true; + + if (isCStyle() && isExecSQL(currentLine, charNum)) + isInExecSQL = true; + + if (isCStyle()) + { + if (findKeyword(currentLine, charNum, AS_ASM) + || findKeyword(currentLine, charNum, AS__ASM__)) + { + isInAsm = true; + } + else if (findKeyword(currentLine, charNum, AS_MS_ASM) // microsoft specific + || findKeyword(currentLine, charNum, AS_MS__ASM)) + { + int index = 4; + if (peekNextChar() == '_') // check for __asm + index = 5; + + char peekedChar = ASBase::peekNextChar(currentLine, charNum + index); + if (peekedChar == '{' || peekedChar == ' ') + isInAsmBlock = true; + else + isInAsmOneLine = true; + } + } + + if (isJavaStyle() + && (findKeyword(currentLine, charNum, AS_STATIC) + && isNextCharOpeningBrace(charNum + 6))) + isJavaStaticConstructor = true; + + if (isSharpStyle() + && (findKeyword(currentLine, charNum, AS_DELEGATE) + || findKeyword(currentLine, charNum, AS_UNCHECKED))) + isSharpDelegate = true; + + // append the entire name + string name = getCurrentWord(currentLine, charNum); + // must pad the 'and' and 'or' operators if required + if (name == "and" || name == "or") + { + if (shouldPadOperators && previousNonWSChar != ':') + { + appendSpacePad(); + appendOperator(name); + goForward(name.length() - 1); + if (!isBeforeAnyComment() + && !(currentLine.compare(charNum + 1, 1, AS_SEMICOLON) == 0) + && !(currentLine.compare(charNum + 1, 2, AS_SCOPE_RESOLUTION) == 0)) + appendSpaceAfter(); + } + else + { + appendOperator(name); + goForward(name.length() - 1); + } + } + else + { + appendSequence(name); + goForward(name.length() - 1); + } + + continue; + + } // (isPotentialHeader && !isInTemplate) + + // determine if this is an Objective-C statement + + if (currentChar == '@' + && isCharPotentialHeader(currentLine, charNum + 1) + && findKeyword(currentLine, charNum + 1, AS_INTERFACE) + && isBraceType(braceTypeStack->back(), NULL_TYPE)) + { + isInObjCInterface = true; + string name = '@' + AS_INTERFACE; + appendSequence(name); + goForward(name.length() - 1); + continue; + } + else if (currentChar == '@' + && isCharPotentialHeader(currentLine, charNum + 1) + && findKeyword(currentLine, charNum + 1, AS_SELECTOR)) + { + isInObjCSelector = true; + string name = '@' + AS_SELECTOR; + appendSequence(name); + goForward(name.length() - 1); + continue; + } + else if ((currentChar == '-' || currentChar == '+') + && (int) currentLine.find_first_not_of(" \t") == charNum + && peekNextChar() == '(' + && isBraceType(braceTypeStack->back(), NULL_TYPE) + && !isInPotentialCalculation) + { + isInObjCMethodDefinition = true; + isImmediatelyPostObjCMethodPrefix = true; + isInObjCInterface = false; + if (getAlignMethodColon()) + objCColonAlign = findObjCColonAlignment(); + appendCurrentChar(); + continue; + } + + // determine if this is a potential calculation + + bool isPotentialOperator = isCharPotentialOperator(currentChar); + newHeader = nullptr; + + if (isPotentialOperator) + { + newHeader = findOperator(operators); + + // check for Java ? wildcard + if (newHeader != nullptr + && newHeader == &AS_GCC_MIN_ASSIGN + && isJavaStyle() + && isInTemplate) + newHeader = nullptr; + + if (newHeader != nullptr) + { + if (newHeader == &AS_LAMBDA) + foundPreCommandHeader = true; + + // correct mistake of two >> closing a template + if (isInTemplate && (newHeader == &AS_GR_GR || newHeader == &AS_GR_GR_GR)) + newHeader = &AS_GR; + + if (!isInPotentialCalculation) + { + // must determine if newHeader is an assignment operator + // do NOT use findOperator - the length must be exact!!! + if (find(begin(*assignmentOperators), end(*assignmentOperators), newHeader) + != end(*assignmentOperators)) + { + foundPreCommandHeader = false; + char peekedChar = peekNextChar(); + isInPotentialCalculation = !(newHeader == &AS_EQUAL && peekedChar == '*') + && !(newHeader == &AS_EQUAL && peekedChar == '&') + && !isCharImmediatelyPostOperator; + } + } + } + } + + // process pointers and references + // check newHeader to eliminate things like '&&' sequence + if (newHeader != nullptr && !isJavaStyle() + && (newHeader == &AS_MULT + || newHeader == &AS_BIT_AND + || newHeader == &AS_BIT_XOR + || newHeader == &AS_AND) + && isPointerOrReference()) + { + if (!isDereferenceOrAddressOf() && !isOperatorPaddingDisabled()) + formatPointerOrReference(); + else + { + appendOperator(*newHeader); + goForward(newHeader->length() - 1); + } + isImmediatelyPostPointerOrReference = true; + continue; + } + + if (shouldPadOperators && newHeader != nullptr && !isOperatorPaddingDisabled()) + { + padOperators(newHeader); + continue; + } + + // remove spaces before commas + if (currentChar == ',') + { + const size_t len = formattedLine.length(); + size_t lastText = formattedLine.find_last_not_of(' '); + if (lastText != string::npos && lastText < len - 1) + { + formattedLine.resize(lastText + 1); + int size_diff = len - (lastText + 1); + spacePadNum -= size_diff; + } + } + + // pad commas and semi-colons + if (currentChar == ';' + || (currentChar == ',' && (shouldPadOperators || shouldPadCommas))) + { + char nextChar = ' '; + if (charNum + 1 < (int) currentLine.length()) + nextChar = currentLine[charNum + 1]; + if (!isWhiteSpace(nextChar) + && nextChar != '}' + && nextChar != ')' + && nextChar != ']' + && nextChar != '>' + && nextChar != ';' + && !isBeforeAnyComment() + /* && !(isBraceType(braceTypeStack->back(), ARRAY_TYPE)) */ + ) + { + appendCurrentChar(); + appendSpaceAfter(); + continue; + } + } + + // pad parens + if (currentChar == '(' || currentChar == ')') + { + if (currentChar == '(') + { + if (shouldPadHeader + && (isCharImmediatelyPostReturn + || isCharImmediatelyPostThrow + || isCharImmediatelyPostNewDelete)) + appendSpacePad(); + } + + if (shouldPadParensOutside || shouldPadParensInside || shouldUnPadParens || shouldPadFirstParen) + padParens(); + else + appendCurrentChar(); + + if (isInObjCMethodDefinition) + { + if (currentChar == '(' && isImmediatelyPostObjCMethodPrefix) + { + if (shouldPadMethodPrefix || shouldUnPadMethodPrefix) + padObjCMethodPrefix(); + isImmediatelyPostObjCMethodPrefix = false; + isInObjCReturnType = true; + } + else if (currentChar == ')' && isInObjCReturnType) + { + if (shouldPadReturnType || shouldUnPadReturnType) + padObjCReturnType(); + isInObjCReturnType = false; + } + else if (shouldPadParamType || shouldUnPadParamType) + padObjCParamType(); + } + continue; + } + + // bypass the entire operator + if (newHeader != nullptr) + { + appendOperator(*newHeader); + goForward(newHeader->length() - 1); + continue; + } + + appendCurrentChar(); + + } // end of while loop * end of while loop * end of while loop * end of while loop + + // return a beautified (i.e. correctly indented) line. + + string beautifiedLine; + size_t readyFormattedLineLength = trim(readyFormattedLine).length(); + bool isInNamespace = isBraceType(braceTypeStack->back(), NAMESPACE_TYPE); + + if (prependEmptyLine // prepend a blank line before this formatted line + && readyFormattedLineLength > 0 + && previousReadyFormattedLineLength > 0) + { + isLineReady = true; // signal a waiting readyFormattedLine + beautifiedLine = beautify(""); + previousReadyFormattedLineLength = 0; + // call the enhancer for new empty lines + enhancer->enhance(beautifiedLine, isInNamespace, isInPreprocessorBeautify, isInBeautifySQL); + } + else // format the current formatted line + { + isLineReady = false; + runInIndentContinuation = runInIndentChars; + beautifiedLine = beautify(readyFormattedLine); + previousReadyFormattedLineLength = readyFormattedLineLength; + // the enhancer is not called for no-indent line comments + if (!lineCommentNoBeautify && !isFormattingModeOff) + enhancer->enhance(beautifiedLine, isInNamespace, isInPreprocessorBeautify, isInBeautifySQL); + runInIndentChars = 0; + lineCommentNoBeautify = lineCommentNoIndent; + lineCommentNoIndent = false; + isInIndentablePreproc = isIndentableProprocessor; + isIndentableProprocessor = false; + isElseHeaderIndent = elseHeaderFollowsComments; + isCaseHeaderCommentIndent = caseHeaderFollowsComments; + objCColonAlignSubsequent = objCColonAlign; + if (isCharImmediatelyPostNonInStmt) + { + isNonInStatementArray = false; + isCharImmediatelyPostNonInStmt = false; + } + isInPreprocessorBeautify = isInPreprocessor; // used by ASEnhancer + isInBeautifySQL = isInExecSQL; // used by ASEnhancer + } + + prependEmptyLine = false; + assert(computeChecksumOut(beautifiedLine)); + return beautifiedLine; +} + +/** + * check if there are any indented lines ready to be read by nextLine() + * + * @return are there any indented lines ready? + */ +bool ASFormatter::hasMoreLines() const +{ + return !endOfCodeReached; +} + +/** + * comparison function for BraceType enum + */ +bool ASFormatter::isBraceType(BraceType a, BraceType b) const +{ + if (a == NULL_TYPE || b == NULL_TYPE) + return (a == b); + return ((a & b) == b); +} + +/** + * set the formatting style. + * + * @param style the formatting style. + */ +void ASFormatter::setFormattingStyle(FormatStyle style) +{ + formattingStyle = style; +} + +/** + * set the add braces mode. + * options: + * true braces added to headers for single line statements. + * false braces NOT added to headers for single line statements. + * + * @param state the add braces state. + */ +void ASFormatter::setAddBracesMode(bool state) +{ + shouldAddBraces = state; +} + +/** + * set the add one line braces mode. + * options: + * true one line braces added to headers for single line statements. + * false one line braces NOT added to headers for single line statements. + * + * @param state the add one line braces state. + */ +void ASFormatter::setAddOneLineBracesMode(bool state) +{ + shouldAddBraces = state; + shouldAddOneLineBraces = state; +} + +/** + * set the remove braces mode. + * options: + * true braces removed from headers for single line statements. + * false braces NOT removed from headers for single line statements. + * + * @param state the remove braces state. + */ +void ASFormatter::setRemoveBracesMode(bool state) +{ + shouldRemoveBraces = state; +} + +// retained for compatability with release 2.06 +// "Brackets" have been changed to "Braces" in 3.0 +// it is referenced only by the old "bracket" options +void ASFormatter::setAddBracketsMode(bool state) +{ + setAddBracesMode(state); +} + +// retained for compatability with release 2.06 +// "Brackets" have been changed to "Braces" in 3.0 +// it is referenced only by the old "bracket" options +void ASFormatter::setAddOneLineBracketsMode(bool state) +{ + setAddOneLineBracesMode(state); +} + +// retained for compatability with release 2.06 +// "Brackets" have been changed to "Braces" in 3.0 +// it is referenced only by the old "bracket" options +void ASFormatter::setRemoveBracketsMode(bool state) +{ + setRemoveBracesMode(state); +} + +// retained for compatability with release 2.06 +// "Brackets" have been changed to "Braces" in 3.0 +// it is referenced only by the old "bracket" options +void ASFormatter::setBreakClosingHeaderBracketsMode(bool state) +{ + setBreakClosingHeaderBracesMode(state); +} + + +/** + * set the brace formatting mode. + * options: + * + * @param mode the brace formatting mode. + */ +void ASFormatter::setBraceFormatMode(BraceMode mode) +{ + braceFormatMode = mode; +} + +/** + * set 'break after' mode for maximum code length + * + * @param state the 'break after' mode. + */ +void ASFormatter::setBreakAfterMode(bool state) +{ + shouldBreakLineAfterLogical = state; +} + +/** + * set closing header brace breaking mode + * options: + * true braces just before closing headers (e.g. 'else', 'catch') + * will be broken, even if standard braces are attached. + * false closing header braces will be treated as standard braces. + * + * @param state the closing header brace breaking mode. + */ +void ASFormatter::setBreakClosingHeaderBracesMode(bool state) +{ + shouldBreakClosingHeaderBraces = state; +} + +/** + * set 'else if()' breaking mode + * options: + * true 'else' headers will be broken from their succeeding 'if' headers. + * false 'else' headers will be attached to their succeeding 'if' headers. + * + * @param state the 'else if()' breaking mode. + */ +void ASFormatter::setBreakElseIfsMode(bool state) +{ + shouldBreakElseIfs = state; +} + +/** +* set comma padding mode. +* options: +* true statement commas and semicolons will be padded with spaces around them. +* false statement commas and semicolons will not be padded. +* +* @param state the padding mode. +*/ +void ASFormatter::setCommaPaddingMode(bool state) +{ + shouldPadCommas = state; +} + +/** + * set maximum code length + * + * @param max the maximum code length. + */ +void ASFormatter::setMaxCodeLength(int max) +{ + maxCodeLength = max; +} + +/** + * set operator padding mode. + * options: + * true statement operators will be padded with spaces around them. + * false statement operators will not be padded. + * + * @param state the padding mode. + */ +void ASFormatter::setOperatorPaddingMode(bool state) +{ + shouldPadOperators = state; +} + +/** + * set parenthesis outside padding mode. + * options: + * true statement parentheses will be padded with spaces around them. + * false statement parentheses will not be padded. + * + * @param state the padding mode. + */ +void ASFormatter::setParensOutsidePaddingMode(bool state) +{ + shouldPadParensOutside = state; +} + +/** + * set parenthesis inside padding mode. + * options: + * true statement parenthesis will be padded with spaces around them. + * false statement parenthesis will not be padded. + * + * @param state the padding mode. + */ +void ASFormatter::setParensInsidePaddingMode(bool state) +{ + shouldPadParensInside = state; +} + +/** + * set padding mode before one or more open parentheses. + * options: + * true first open parenthesis will be padded with a space before. + * false first open parenthesis will not be padded. + * + * @param state the padding mode. + */ +void ASFormatter::setParensFirstPaddingMode(bool state) +{ + shouldPadFirstParen = state; +} + +/** + * set header padding mode. + * options: + * true headers will be padded with spaces around them. + * false headers will not be padded. + * + * @param state the padding mode. + */ +void ASFormatter::setParensHeaderPaddingMode(bool state) +{ + shouldPadHeader = state; +} + +/** + * set parenthesis unpadding mode. + * options: + * true statement parenthesis will be unpadded with spaces removed around them. + * false statement parenthesis will not be unpadded. + * + * @param state the padding mode. + */ +void ASFormatter::setParensUnPaddingMode(bool state) +{ + shouldUnPadParens = state; +} + +/** +* set the state of the preprocessor indentation option. +* If true, #ifdef blocks at level 0 will be indented. +* +* @param state state of option. +*/ +void ASFormatter::setPreprocBlockIndent(bool state) +{ + shouldIndentPreprocBlock = state; +} + +/** + * Set strip comment prefix mode. + * options: + * true strip leading '*' in a comment. + * false leading '*' in a comment will be left unchanged. + * + * @param state the strip comment prefix mode. + */ +void ASFormatter::setStripCommentPrefix(bool state) +{ + shouldStripCommentPrefix = state; +} + +/** + * set objective-c '-' or '+' class prefix padding mode. + * options: + * true class prefix will be padded a spaces after them. + * false class prefix will be left unchanged. + * + * @param state the padding mode. + */ +void ASFormatter::setMethodPrefixPaddingMode(bool state) +{ + shouldPadMethodPrefix = state; +} + +/** + * set objective-c '-' or '+' class prefix unpadding mode. + * options: + * true class prefix will be unpadded with spaces after them removed. + * false class prefix will left unchanged. + * + * @param state the unpadding mode. + */ +void ASFormatter::setMethodPrefixUnPaddingMode(bool state) +{ + shouldUnPadMethodPrefix = state; +} + +// set objective-c '-' or '+' return type padding mode. +void ASFormatter::setReturnTypePaddingMode(bool state) +{ + shouldPadReturnType = state; +} + +// set objective-c '-' or '+' return type unpadding mode. +void ASFormatter::setReturnTypeUnPaddingMode(bool state) +{ + shouldUnPadReturnType = state; +} + +// set objective-c method parameter type padding mode. +void ASFormatter::setParamTypePaddingMode(bool state) +{ + shouldPadParamType = state; +} + +// set objective-c method parameter type unpadding mode. +void ASFormatter::setParamTypeUnPaddingMode(bool state) +{ + shouldUnPadParamType = state; +} + +/** + * set objective-c method colon padding mode. + * + * @param mode objective-c colon padding mode. + */ +void ASFormatter::setObjCColonPaddingMode(ObjCColonPad mode) +{ + shouldPadMethodColon = true; + objCColonPadMode = mode; +} + +/** + * set option to attach closing braces + * + * @param state true = attach, false = don't attach. + */ +void ASFormatter::setAttachClosingBraceMode(bool state) +{ + attachClosingBraceMode = state; +} + +/** + * set option to attach class braces + * + * @param state true = attach, false = use style default. + */ +void ASFormatter::setAttachClass(bool state) +{ + shouldAttachClass = state; +} + +/** + * set option to attach extern "C" braces + * + * @param state true = attach, false = use style default. + */ +void ASFormatter::setAttachExternC(bool state) +{ + shouldAttachExternC = state; +} + +/** + * set option to attach namespace braces + * + * @param state true = attach, false = use style default. + */ +void ASFormatter::setAttachNamespace(bool state) +{ + shouldAttachNamespace = state; +} + +/** + * set option to attach inline braces + * + * @param state true = attach, false = use style default. + */ +void ASFormatter::setAttachInline(bool state) +{ + shouldAttachInline = state; +} + +void ASFormatter::setAttachClosingWhile(bool state) +{ + shouldAttachClosingWhile = state; +} + +/** + * set option to break/not break one-line blocks + * + * @param state true = break, false = don't break. + */ +void ASFormatter::setBreakOneLineBlocksMode(bool state) +{ + shouldBreakOneLineBlocks = state; +} + +/** +* set one line headers breaking mode +*/ +void ASFormatter::setBreakOneLineHeadersMode(bool state) +{ + shouldBreakOneLineHeaders = state; +} + +/** +* set option to break/not break lines consisting of multiple statements. +* +* @param state true = break, false = don't break. +*/ +void ASFormatter::setBreakOneLineStatementsMode(bool state) +{ + shouldBreakOneLineStatements = state; +} + +void ASFormatter::setCloseTemplatesMode(bool state) +{ + shouldCloseTemplates = state; +} + +/** + * set option to convert tabs to spaces. + * + * @param state true = convert, false = don't convert. + */ +void ASFormatter::setTabSpaceConversionMode(bool state) +{ + shouldConvertTabs = state; +} + +/** + * set option to indent comments in column 1. + * + * @param state true = indent, false = don't indent. + */ +void ASFormatter::setIndentCol1CommentsMode(bool state) +{ + shouldIndentCol1Comments = state; +} + +/** + * set option to force all line ends to a particular style. + * + * @param fmt format enum value + */ +void ASFormatter::setLineEndFormat(LineEndFormat fmt) +{ + lineEnd = fmt; +} + +/** + * set option to break unrelated blocks of code with empty lines. + * + * @param state true = convert, false = don't convert. + */ +void ASFormatter::setBreakBlocksMode(bool state) +{ + shouldBreakBlocks = state; +} + +/** + * set option to break closing header blocks of code (such as 'else', 'catch', ...) with empty lines. + * + * @param state true = convert, false = don't convert. + */ +void ASFormatter::setBreakClosingHeaderBlocksMode(bool state) +{ + shouldBreakClosingHeaderBlocks = state; +} + +/** + * set option to delete empty lines. + * + * @param state true = delete, false = don't delete. + */ +void ASFormatter::setDeleteEmptyLinesMode(bool state) +{ + shouldDeleteEmptyLines = state; +} + +/** + * set the pointer alignment. + * + * @param alignment the pointer alignment. + */ +void ASFormatter::setPointerAlignment(PointerAlign alignment) +{ + pointerAlignment = alignment; +} + +void ASFormatter::setReferenceAlignment(ReferenceAlign alignment) +{ + referenceAlignment = alignment; +} + +/** + * jump over several characters. + * + * @param i the number of characters to jump over. + */ +void ASFormatter::goForward(int i) +{ + while (--i >= 0) + getNextChar(); +} + +/** + * peek at the next unread character. + * + * @return the next unread character. + */ +char ASFormatter::peekNextChar() const +{ + char ch = ' '; + size_t peekNum = currentLine.find_first_not_of(" \t", charNum + 1); + + if (peekNum == string::npos) + return ch; + + ch = currentLine[peekNum]; + + return ch; +} + +/** + * check if current placement is before a comment + * + * @return is before a comment. + */ +bool ASFormatter::isBeforeComment() const +{ + bool foundComment = false; + size_t peekNum = currentLine.find_first_not_of(" \t", charNum + 1); + + if (peekNum == string::npos) + return foundComment; + + foundComment = (currentLine.compare(peekNum, 2, "/*") == 0); + + return foundComment; +} + +/** + * check if current placement is before a comment or line-comment + * + * @return is before a comment or line-comment. + */ +bool ASFormatter::isBeforeAnyComment() const +{ + bool foundComment = false; + size_t peekNum = currentLine.find_first_not_of(" \t", charNum + 1); + + if (peekNum == string::npos) + return foundComment; + + foundComment = (currentLine.compare(peekNum, 2, "/*") == 0 + || currentLine.compare(peekNum, 2, "//") == 0); + + return foundComment; +} + +/** + * check if current placement is before a comment or line-comment + * if a block comment it must be at the end of the line + * + * @return is before a comment or line-comment. + */ +bool ASFormatter::isBeforeAnyLineEndComment(int startPos) const +{ + bool foundLineEndComment = false; + size_t peekNum = currentLine.find_first_not_of(" \t", startPos + 1); + + if (peekNum != string::npos) + { + if (currentLine.compare(peekNum, 2, "//") == 0) + foundLineEndComment = true; + else if (currentLine.compare(peekNum, 2, "/*") == 0) + { + // comment must be closed on this line with nothing after it + size_t endNum = currentLine.find("*/", peekNum + 2); + if (endNum != string::npos) + { + size_t nextChar = currentLine.find_first_not_of(" \t", endNum + 2); + if (nextChar == string::npos) + foundLineEndComment = true; + } + } + } + return foundLineEndComment; +} + +/** + * check if current placement is before a comment followed by a line-comment + * + * @return is before a multiple line-end comment. + */ +bool ASFormatter::isBeforeMultipleLineEndComments(int startPos) const +{ + bool foundMultipleLineEndComment = false; + size_t peekNum = currentLine.find_first_not_of(" \t", startPos + 1); + + if (peekNum != string::npos) + { + if (currentLine.compare(peekNum, 2, "/*") == 0) + { + // comment must be closed on this line with nothing after it + size_t endNum = currentLine.find("*/", peekNum + 2); + if (endNum != string::npos) + { + size_t nextChar = currentLine.find_first_not_of(" \t", endNum + 2); + if (nextChar != string::npos + && currentLine.compare(nextChar, 2, "//") == 0) + foundMultipleLineEndComment = true; + } + } + } + return foundMultipleLineEndComment; +} + +/** + * get the next character, increasing the current placement in the process. + * the new character is inserted into the variable currentChar. + * + * @return whether succeeded to receive the new character. + */ +bool ASFormatter::getNextChar() +{ + isInLineBreak = false; + previousChar = currentChar; + + if (!isWhiteSpace(currentChar)) + { + previousNonWSChar = currentChar; + if (!isInComment && !isInLineComment && !isInQuote + && !isImmediatelyPostComment + && !isImmediatelyPostLineComment + && !isInPreprocessor + && !isSequenceReached("/*") + && !isSequenceReached("//")) + previousCommandChar = currentChar; + } + + if (charNum + 1 < (int) currentLine.length() + && (!isWhiteSpace(peekNextChar()) || isInComment || isInLineComment)) + { + currentChar = currentLine[++charNum]; + + if (currentChar == '\t' && shouldConvertTabs) + convertTabToSpaces(); + + return true; + } + + // end of line has been reached + return getNextLine(); +} + +/** + * get the next line of input, increasing the current placement in the process. + * + * @param emptyLineWasDeleted an empty line was deleted. + * @return whether succeeded in reading the next line. + */ +bool ASFormatter::getNextLine(bool emptyLineWasDeleted /*false*/) +{ + if (!sourceIterator->hasMoreLines()) + { + endOfCodeReached = true; + return false; + } + if (appendOpeningBrace) + currentLine = "{"; // append brace that was removed from the previous line + else + { + currentLine = sourceIterator->nextLine(emptyLineWasDeleted); + assert(computeChecksumIn(currentLine)); + } + // reset variables for new line + inLineNumber++; + if (endOfAsmReached) + endOfAsmReached = isInAsmBlock = isInAsm = false; + shouldKeepLineUnbroken = false; + isInCommentStartLine = false; + isInCase = false; + isInAsmOneLine = false; + isHeaderInMultiStatementLine = false; + isInQuoteContinuation = isInVerbatimQuote || haveLineContinuationChar; + haveLineContinuationChar = false; + isImmediatelyPostEmptyLine = lineIsEmpty; + previousChar = ' '; + + if (currentLine.length() == 0) + currentLine = string(" "); // a null is inserted if this is not done + + // unless reading in the first line of the file, break a new line. + if (!isVirgin) + isInLineBreak = true; + else + isVirgin = false; + + if (isImmediatelyPostNonInStmt) + { + isCharImmediatelyPostNonInStmt = true; + isImmediatelyPostNonInStmt = false; + } + + // check if is in preprocessor before line trimming + // a blank line after a \ will remove the flag + isImmediatelyPostPreprocessor = isInPreprocessor; + if (!isInComment + && (previousNonWSChar != '\\' + || isEmptyLine(currentLine))) + isInPreprocessor = false; + + if (passedSemicolon) + isInExecSQL = false; + initNewLine(); + + currentChar = currentLine[charNum]; + if (isInBraceRunIn && previousNonWSChar == '{' && !isInComment) + isInLineBreak = false; + isInBraceRunIn = false; + + if (currentChar == '\t' && shouldConvertTabs) + convertTabToSpaces(); + + // check for an empty line inside a command brace. + // if yes then read the next line (calls getNextLine recursively). + // must be after initNewLine. + if (shouldDeleteEmptyLines + && lineIsEmpty + && isBraceType((*braceTypeStack)[braceTypeStack->size() - 1], COMMAND_TYPE)) + { + if (!shouldBreakBlocks || previousNonWSChar == '{' || !commentAndHeaderFollows()) + { + isInPreprocessor = isImmediatelyPostPreprocessor; // restore + lineIsEmpty = false; + return getNextLine(true); + } + } + return true; +} + +/** + * jump over the leading white space in the current line, + * IF the line does not begin a comment or is in a preprocessor definition. + */ +void ASFormatter::initNewLine() +{ + size_t len = currentLine.length(); + size_t tabSize = getTabLength(); + charNum = 0; + + // don't trim these + if (isInQuoteContinuation + || (isInPreprocessor && !getPreprocDefineIndent())) + return; + + // SQL continuation lines must be adjusted so the leading spaces + // is equivalent to the opening EXEC SQL + if (isInExecSQL) + { + // replace leading tabs with spaces + // so that continuation indent will be spaces + size_t tabCount_ = 0; + size_t i; + for (i = 0; i < currentLine.length(); i++) + { + if (!isWhiteSpace(currentLine[i])) // stop at first text + break; + if (currentLine[i] == '\t') + { + size_t numSpaces = tabSize - ((tabCount_ + i) % tabSize); + currentLine.replace(i, 1, numSpaces, ' '); + tabCount_++; + i += tabSize - 1; + } + } + // this will correct the format if EXEC SQL is not a hanging indent + trimContinuationLine(); + return; + } + + // comment continuation lines must be adjusted so the leading spaces + // is equivalent to the opening comment + if (isInComment) + { + if (noTrimCommentContinuation) + leadingSpaces = tabIncrementIn = 0; + trimContinuationLine(); + return; + } + + // compute leading spaces + isImmediatelyPostCommentOnly = lineIsLineCommentOnly || lineEndsInCommentOnly; + lineIsCommentOnly = false; + lineIsLineCommentOnly = false; + lineEndsInCommentOnly = false; + doesLineStartComment = false; + currentLineBeginsWithBrace = false; + lineIsEmpty = false; + currentLineFirstBraceNum = string::npos; + tabIncrementIn = 0; + + // bypass whitespace at the start of a line + // preprocessor tabs are replaced later in the program + for (charNum = 0; isWhiteSpace(currentLine[charNum]) && charNum + 1 < (int) len; charNum++) + { + if (currentLine[charNum] == '\t' && !isInPreprocessor) + tabIncrementIn += tabSize - 1 - ((tabIncrementIn + charNum) % tabSize); + } + leadingSpaces = charNum + tabIncrementIn; + + if (isSequenceReached("/*")) + { + doesLineStartComment = true; + if ((int) currentLine.length() > charNum + 2 + && currentLine.find("*/", charNum + 2) != string::npos) + lineIsCommentOnly = true; + } + else if (isSequenceReached("//")) + { + lineIsLineCommentOnly = true; + } + else if (isSequenceReached("{")) + { + currentLineBeginsWithBrace = true; + currentLineFirstBraceNum = charNum; + size_t firstText = currentLine.find_first_not_of(" \t", charNum + 1); + if (firstText != string::npos) + { + if (currentLine.compare(firstText, 2, "//") == 0) + lineIsLineCommentOnly = true; + else if (currentLine.compare(firstText, 2, "/*") == 0 + || isExecSQL(currentLine, firstText)) + { + // get the extra adjustment + size_t j; + for (j = charNum + 1; j < firstText && isWhiteSpace(currentLine[j]); j++) + { + if (currentLine[j] == '\t') + tabIncrementIn += tabSize - 1 - ((tabIncrementIn + j) % tabSize); + } + leadingSpaces = j + tabIncrementIn; + if (currentLine.compare(firstText, 2, "/*") == 0) + doesLineStartComment = true; + } + } + } + else if (isWhiteSpace(currentLine[charNum]) && !(charNum + 1 < (int) currentLine.length())) + { + lineIsEmpty = true; + } + + // do not trim indented preprocessor define (except for comment continuation lines) + if (isInPreprocessor) + { + if (!doesLineStartComment) + leadingSpaces = 0; + charNum = 0; + } +} + +/** + * Append a character to the current formatted line. + * The formattedLine split points are updated. + * + * @param ch the character to append. + * @param canBreakLine if true, a registered line-break + */ +void ASFormatter::appendChar(char ch, bool canBreakLine) +{ + if (canBreakLine && isInLineBreak) + breakLine(); + + formattedLine.append(1, ch); + isImmediatelyPostCommentOnly = false; + if (maxCodeLength != string::npos) + { + // These compares reduce the frequency of function calls. + if (isOkToSplitFormattedLine()) + updateFormattedLineSplitPoints(ch); + if (formattedLine.length() > maxCodeLength) + testForTimeToSplitFormattedLine(); + } +} + +/** + * Append a string sequence to the current formatted line. + * The formattedLine split points are NOT updated. + * But the formattedLine is checked for time to split. + * + * @param sequence the sequence to append. + * @param canBreakLine if true, a registered line-break + */ +void ASFormatter::appendSequence(const string& sequence, bool canBreakLine) +{ + if (canBreakLine && isInLineBreak) + breakLine(); + formattedLine.append(sequence); + if (formattedLine.length() > maxCodeLength) + testForTimeToSplitFormattedLine(); +} + +/** + * Append an operator sequence to the current formatted line. + * The formattedLine split points are updated. + * + * @param sequence the sequence to append. + * @param canBreakLine if true, a registered line-break + */ +void ASFormatter::appendOperator(const string& sequence, bool canBreakLine) +{ + if (canBreakLine && isInLineBreak) + breakLine(); + formattedLine.append(sequence); + if (maxCodeLength != string::npos) + { + // These compares reduce the frequency of function calls. + if (isOkToSplitFormattedLine()) + updateFormattedLineSplitPointsOperator(sequence); + if (formattedLine.length() > maxCodeLength) + testForTimeToSplitFormattedLine(); + } +} + +/** + * append a space to the current formattedline, UNLESS the + * last character is already a white-space character. + */ +void ASFormatter::appendSpacePad() +{ + int len = formattedLine.length(); + if (len > 0 && !isWhiteSpace(formattedLine[len - 1])) + { + formattedLine.append(1, ' '); + spacePadNum++; + if (maxCodeLength != string::npos) + { + // These compares reduce the frequency of function calls. + if (isOkToSplitFormattedLine()) + updateFormattedLineSplitPoints(' '); + if (formattedLine.length() > maxCodeLength) + testForTimeToSplitFormattedLine(); + } + } +} + +/** + * append a space to the current formattedline, UNLESS the + * next character is already a white-space character. + */ +void ASFormatter::appendSpaceAfter() +{ + int len = currentLine.length(); + if (charNum + 1 < len && !isWhiteSpace(currentLine[charNum + 1])) + { + formattedLine.append(1, ' '); + spacePadNum++; + if (maxCodeLength != string::npos) + { + // These compares reduce the frequency of function calls. + if (isOkToSplitFormattedLine()) + updateFormattedLineSplitPoints(' '); + if (formattedLine.length() > maxCodeLength) + testForTimeToSplitFormattedLine(); + } + } +} + +/** + * register a line break for the formatted line. + */ +void ASFormatter::breakLine(bool isSplitLine /*false*/) +{ + isLineReady = true; + isInLineBreak = false; + spacePadNum = nextLineSpacePadNum; + nextLineSpacePadNum = 0; + readyFormattedLine = formattedLine; + formattedLine.erase(); + // queue an empty line prepend request if one exists + prependEmptyLine = isPrependPostBlockEmptyLineRequested; + + if (!isSplitLine) + { + formattedLineCommentNum = string::npos; + clearFormattedLineSplitPoints(); + + if (isAppendPostBlockEmptyLineRequested) + { + isAppendPostBlockEmptyLineRequested = false; + isPrependPostBlockEmptyLineRequested = true; + } + else + isPrependPostBlockEmptyLineRequested = false; + } +} + +/** + * check if the currently reached open-brace (i.e. '{') + * opens a: + * - a definition type block (such as a class or namespace), + * - a command block (such as a method block) + * - a static array + * this method takes for granted that the current character + * is an opening brace. + * + * @return the type of the opened block. + */ +BraceType ASFormatter::getBraceType() +{ + assert(currentChar == '{'); + + BraceType returnVal = NULL_TYPE; + + if ((previousNonWSChar == '=' + || isBraceType(braceTypeStack->back(), ARRAY_TYPE)) + && previousCommandChar != ')' + && !isNonParenHeader) + returnVal = ARRAY_TYPE; + else if (foundPreDefinitionHeader && previousCommandChar != ')') + { + returnVal = DEFINITION_TYPE; + if (foundNamespaceHeader) + returnVal = (BraceType)(returnVal | NAMESPACE_TYPE); + else if (foundClassHeader) + returnVal = (BraceType)(returnVal | CLASS_TYPE); + else if (foundStructHeader) + returnVal = (BraceType)(returnVal | STRUCT_TYPE); + else if (foundInterfaceHeader) + returnVal = (BraceType)(returnVal | INTERFACE_TYPE); + } + else if (isInEnum) + { + returnVal = (BraceType)(ARRAY_TYPE | ENUM_TYPE); + } + else + { + bool isCommandType = (foundPreCommandHeader + || foundPreCommandMacro + || (currentHeader != nullptr && isNonParenHeader) + || (previousCommandChar == ')') + || (previousCommandChar == ':' && !foundQuestionMark) + || (previousCommandChar == ';') + || ((previousCommandChar == '{' || previousCommandChar == '}') + && isPreviousBraceBlockRelated) + || (isInClassInitializer + && (!isLegalNameChar(previousNonWSChar) || foundPreCommandHeader)) + || foundTrailingReturnType + || isInObjCMethodDefinition + || isInObjCInterface + || isJavaStaticConstructor + || isSharpDelegate); + + // C# methods containing 'get', 'set', 'add', and 'remove' do NOT end with parens + if (!isCommandType && isSharpStyle() && isNextWordSharpNonParenHeader(charNum + 1)) + { + isCommandType = true; + isSharpAccessor = true; + } + + if (isInExternC) + returnVal = (isCommandType ? COMMAND_TYPE : EXTERN_TYPE); + else + returnVal = (isCommandType ? COMMAND_TYPE : ARRAY_TYPE); + } + + int foundOneLineBlock = isOneLineBlockReached(currentLine, charNum); + + if (foundOneLineBlock == 2 && returnVal == COMMAND_TYPE) + returnVal = ARRAY_TYPE; + + if (foundOneLineBlock > 0) + { + returnVal = (BraceType) (returnVal | SINGLE_LINE_TYPE); + if (breakCurrentOneLineBlock) + returnVal = (BraceType) (returnVal | BREAK_BLOCK_TYPE); + if (foundOneLineBlock == 3) + returnVal = (BraceType)(returnVal | EMPTY_BLOCK_TYPE); + } + + if (isBraceType(returnVal, ARRAY_TYPE)) + { + if (isNonInStatementArrayBrace()) + { + returnVal = (BraceType)(returnVal | ARRAY_NIS_TYPE); + isNonInStatementArray = true; + isImmediatelyPostNonInStmt = false; // in case of "},{" + nonInStatementBrace = formattedLine.length() - 1; + } + if (isUniformInitializerBrace()) + returnVal = (BraceType)(returnVal | INIT_TYPE); + } + + return returnVal; +} + +/** +* check if a colon is a class initializer separator +* +* @return whether it is a class initializer separator +*/ +bool ASFormatter::isClassInitializer() const +{ + assert(currentChar == ':'); + assert(previousChar != ':' && peekNextChar() != ':'); // not part of '::' + + // this should be similar to ASBeautifier::parseCurrentLine() + bool foundClassInitializer = false; + + if (foundQuestionMark) + { + // do nothing special + } + else if (parenStack->back() > 0) + { + // found a 'for' loop or an objective-C statement + // so do nothing special + } + else if (isInEnum) + { + // found an enum with a base-type + } + else if (isCStyle() + && !isInCase + && (previousCommandChar == ')' || foundPreCommandHeader)) + { + // found a 'class' c'tor initializer + foundClassInitializer = true; + } + return foundClassInitializer; +} + +/** + * check if a line is empty + * + * @return whether line is empty + */ +bool ASFormatter::isEmptyLine(const string& line) const +{ + return line.find_first_not_of(" \t") == string::npos; +} + +/** + * Check if the following text is "C" as in extern "C". + * + * @return whether the statement is extern "C" + */ +bool ASFormatter::isExternC() const +{ + // charNum should be at 'extern' + assert(!isWhiteSpace(currentLine[charNum])); + size_t startQuote = currentLine.find_first_of(" \t\"", charNum); + if (startQuote == string::npos) + return false; + startQuote = currentLine.find_first_not_of(" \t", startQuote); + if (startQuote == string::npos) + return false; + if (currentLine.compare(startQuote, 3, "\"C\"") != 0) + return false; + return true; +} + +/** + * Check if the currently reached '*', '&' or '^' character is + * a pointer-or-reference symbol, or another operator. + * A pointer dereference (*) or an "address of" character (&) + * counts as a pointer or reference because it is not an + * arithmetic operator. + * + * @return whether current character is a reference-or-pointer + */ +bool ASFormatter::isPointerOrReference() const +{ + assert(currentChar == '*' || currentChar == '&' || currentChar == '^'); + + if (isJavaStyle()) + return false; + + if (isCharImmediatelyPostOperator) + return false; + + // get the last legal word (may be a number) + string lastWord = getPreviousWord(currentLine, charNum); + if (lastWord.empty()) + lastWord = " "; + + // check for preceding or following numeric values + string nextText = peekNextText(currentLine.substr(charNum + 1)); + if (nextText.length() == 0) + nextText = " "; + char nextChar = nextText[0]; + if (isDigit(lastWord[0]) + || isDigit(nextChar) + || nextChar == '!' + || nextChar == '~') + return false; + + // check for multiply then a dereference (a * *b) + if (currentChar == '*' + && charNum < (int) currentLine.length() - 1 + && isWhiteSpace(currentLine[charNum + 1]) + && nextChar == '*') + return false; + + if ((foundCastOperator && nextChar == '>') + || isPointerOrReferenceVariable(lastWord)) + return true; + + if (isInClassInitializer + && previousNonWSChar != '(' + && previousNonWSChar != '{' + && previousCommandChar != ',' + && nextChar != ')' + && nextChar != '}') + return false; + + //check for rvalue reference + if (currentChar == '&' && nextChar == '&') + { + if (previousNonWSChar == '>') + return true; + string followingText; + if ((int) currentLine.length() > charNum + 2) + followingText = peekNextText(currentLine.substr(charNum + 2)); + if (followingText.length() > 0 && followingText[0] == ')') + return true; + if (currentHeader != nullptr || isInPotentialCalculation) + return false; + if (parenStack->back() > 0 && isBraceType(braceTypeStack->back(), COMMAND_TYPE)) + return false; + return true; + } + if (nextChar == '*' + || previousNonWSChar == '=' + || previousNonWSChar == '(' + || previousNonWSChar == '[' + || isCharImmediatelyPostReturn + || isInTemplate + || isCharImmediatelyPostTemplate + || currentHeader == &AS_CATCH + || currentHeader == &AS_FOREACH + || currentHeader == &AS_QFOREACH) + return true; + + if (isBraceType(braceTypeStack->back(), ARRAY_TYPE) + && isLegalNameChar(lastWord[0]) + && isLegalNameChar(nextChar) + && previousNonWSChar != ')') + { + if (isArrayOperator()) + return false; + } + + // checks on operators in parens + if (parenStack->back() > 0 + && isLegalNameChar(lastWord[0]) + && isLegalNameChar(nextChar)) + { + // if followed by an assignment it is a pointer or reference + // if followed by semicolon it is a pointer or reference in range-based for + const string* followingOperator = getFollowingOperator(); + if (followingOperator != nullptr + && followingOperator != &AS_MULT + && followingOperator != &AS_BIT_AND) + { + if (followingOperator == &AS_ASSIGN || followingOperator == &AS_COLON) + return true; + return false; + } + + if (isBraceType(braceTypeStack->back(), COMMAND_TYPE) + || squareBracketCount > 0) + return false; + return true; + } + + // checks on operators in parens with following '(' + if (parenStack->back() > 0 + && nextChar == '(' + && previousNonWSChar != ',' + && previousNonWSChar != '(' + && previousNonWSChar != '!' + && previousNonWSChar != '&' + && previousNonWSChar != '*' + && previousNonWSChar != '|') + return false; + + if (nextChar == '-' + || nextChar == '+') + { + size_t nextNum = currentLine.find_first_not_of(" \t", charNum + 1); + if (nextNum != string::npos) + { + if (currentLine.compare(nextNum, 2, "++") != 0 + && currentLine.compare(nextNum, 2, "--") != 0) + return false; + } + } + + bool isPR = (!isInPotentialCalculation + || (!isLegalNameChar(previousNonWSChar) + && !(previousNonWSChar == ')' && nextChar == '(') + && !(previousNonWSChar == ')' && currentChar == '*' && !isImmediatelyPostCast()) + && previousNonWSChar != ']') + || (!isWhiteSpace(nextChar) + && nextChar != '-' + && nextChar != '(' + && nextChar != '[' + && !isLegalNameChar(nextChar)) + ); + + return isPR; +} + +/** + * Check if the currently reached '*' or '&' character is + * a dereferenced pointer or "address of" symbol. + * NOTE: this MUST be a pointer or reference as determined by + * the function isPointerOrReference(). + * + * @return whether current character is a dereference or address of + */ +bool ASFormatter::isDereferenceOrAddressOf() const +{ + assert(currentChar == '*' || currentChar == '&' || currentChar == '^'); + + if (isCharImmediatelyPostTemplate) + return false; + + if (previousNonWSChar == '=' + || previousNonWSChar == ',' + || previousNonWSChar == '.' + || previousNonWSChar == '{' + || previousNonWSChar == '>' + || previousNonWSChar == '<' + || previousNonWSChar == '?' + || isCharImmediatelyPostLineComment + || isCharImmediatelyPostComment + || isCharImmediatelyPostReturn) + return true; + + char nextChar = peekNextChar(); + if (currentChar == '*' && nextChar == '*') + { + if (previousNonWSChar == '(') + return true; + if ((int) currentLine.length() < charNum + 2) + return true; + return false; + } + if (currentChar == '&' && nextChar == '&') + { + if (previousNonWSChar == '(' || isInTemplate) + return true; + if ((int) currentLine.length() < charNum + 2) + return true; + return false; + } + + // check first char on the line + if (charNum == (int) currentLine.find_first_not_of(" \t") + && (isBraceType(braceTypeStack->back(), COMMAND_TYPE) + || parenStack->back() != 0)) + return true; + + string nextText = peekNextText(currentLine.substr(charNum + 1)); + if (nextText.length() > 0) + { + if (nextText[0] == ')' || nextText[0] == '>' + || nextText[0] == ',' || nextText[0] == '=') + return false; + if (nextText[0] == ';') + return true; + } + + // check for reference to a pointer *& (cannot have &*) + if ((currentChar == '*' && nextChar == '&') + || (previousNonWSChar == '*' && currentChar == '&')) + return false; + + if (!isBraceType(braceTypeStack->back(), COMMAND_TYPE) + && parenStack->back() == 0) + return false; + + string lastWord = getPreviousWord(currentLine, charNum); + if (lastWord == "else" || lastWord == "delete") + return true; + + if (isPointerOrReferenceVariable(lastWord)) + return false; + + bool isDA = (!(isLegalNameChar(previousNonWSChar) || previousNonWSChar == '>') + || (nextText.length() > 0 && !isLegalNameChar(nextText[0]) && nextText[0] != '/') + || (ispunct((unsigned char)previousNonWSChar) && previousNonWSChar != '.') + || isCharImmediatelyPostReturn); + + return isDA; +} + +/** + * Check if the currently reached '*' or '&' character is + * centered with one space on each side. + * Only spaces are checked, not tabs. + * If true then a space will be deleted on the output. + * + * @return whether current character is centered. + */ +bool ASFormatter::isPointerOrReferenceCentered() const +{ + assert(currentChar == '*' || currentChar == '&' || currentChar == '^'); + + int prNum = charNum; + int lineLength = (int) currentLine.length(); + + // check for end of line + if (peekNextChar() == ' ') + return false; + + // check space before + if (prNum < 1 + || currentLine[prNum - 1] != ' ') + return false; + + // check no space before that + if (prNum < 2 + || currentLine[prNum - 2] == ' ') + return false; + + // check for ** or && + if (prNum + 1 < lineLength + && (currentLine[prNum + 1] == '*' || currentLine[prNum + 1] == '&')) + prNum++; + + // check space after + if (prNum + 1 <= lineLength + && currentLine[prNum + 1] != ' ') + return false; + + // check no space after that + if (prNum + 2 < lineLength + && currentLine[prNum + 2] == ' ') + return false; + + return true; +} + +/** + * Check if a word is a pointer or reference variable type. + * + * @return whether word is a pointer or reference variable. + */ +bool ASFormatter::isPointerOrReferenceVariable(const string& word) const +{ + return (word == "char" + || word == "int" + || word == "void" + || (word.length() >= 6 // check end of word for _t + && word.compare(word.length() - 2, 2, "_t") == 0) + || word == "INT" + || word == "VOID"); +} + +/** + * check if the currently reached '+' or '-' character is a unary operator + * this method takes for granted that the current character + * is a '+' or '-'. + * + * @return whether the current '+' or '-' is a unary operator. + */ +bool ASFormatter::isUnaryOperator() const +{ + assert(currentChar == '+' || currentChar == '-'); + + return ((isCharImmediatelyPostReturn || !isLegalNameChar(previousCommandChar)) + && previousCommandChar != '.' + && previousCommandChar != '\"' + && previousCommandChar != '\'' + && previousCommandChar != ')' + && previousCommandChar != ']'); +} + +/** + * check if the currently reached comment is in a 'switch' statement + * + * @return whether the current '+' or '-' is in an exponent. + */ +bool ASFormatter::isInSwitchStatement() const +{ + assert(isInLineComment || isInComment); + if (!preBraceHeaderStack->empty()) + for (size_t i = 1; i < preBraceHeaderStack->size(); i++) + if (preBraceHeaderStack->at(i) == &AS_SWITCH) + return true; + return false; +} + +/** + * check if the currently reached '+' or '-' character is + * part of an exponent, i.e. 0.2E-5. + * + * @return whether the current '+' or '-' is in an exponent. + */ +bool ASFormatter::isInExponent() const +{ + assert(currentChar == '+' || currentChar == '-'); + + if (charNum >= 2) + { + char prevPrevFormattedChar = currentLine[charNum - 2]; + char prevFormattedChar = currentLine[charNum - 1]; + return ((prevFormattedChar == 'e' || prevFormattedChar == 'E') + && (prevPrevFormattedChar == '.' || isDigit(prevPrevFormattedChar))); + } + return false; +} + +/** + * check if an array brace should NOT have an in-statement indent + * + * @return the array is non in-statement + */ +bool ASFormatter::isNonInStatementArrayBrace() const +{ + bool returnVal = false; + char nextChar = peekNextChar(); + // if this opening brace begins the line there will be no inStatement indent + if (currentLineBeginsWithBrace + && charNum == (int) currentLineFirstBraceNum + && nextChar != '}') + returnVal = true; + // if an opening brace ends the line there will be no inStatement indent + if (isWhiteSpace(nextChar) + || isBeforeAnyLineEndComment(charNum) + || nextChar == '{') + returnVal = true; + + // Java "new Type [] {...}" IS an inStatement indent + if (isJavaStyle() && previousNonWSChar == ']') + returnVal = false; + + return returnVal; +} + +/** + * check if a one-line block has been reached, + * i.e. if the currently reached '{' character is closed + * with a complimentary '}' elsewhere on the current line, + *. + * @return 0 = one-line block has not been reached. + * 1 = one-line block has been reached. + * 2 = one-line block has been reached and is followed by a comma. + * 3 = one-line block has been reached and is an empty block. + */ +int ASFormatter::isOneLineBlockReached(const string& line, int startChar) const +{ + assert(line[startChar] == '{'); + + bool isInComment_ = false; + bool isInQuote_ = false; + bool hasText = false; + int braceCount = 0; + int lineLength = line.length(); + char quoteChar_ = ' '; + char ch = ' '; + char prevCh = ' '; + + for (int i = startChar; i < lineLength; ++i) + { + ch = line[i]; + + if (isInComment_) + { + if (line.compare(i, 2, "*/") == 0) + { + isInComment_ = false; + ++i; + } + continue; + } + + if (ch == '\\') + { + ++i; + continue; + } + + if (isInQuote_) + { + if (ch == quoteChar_) + isInQuote_ = false; + continue; + } + + if (ch == '"' + || (ch == '\'' && !isDigitSeparator(line, i))) + { + isInQuote_ = true; + quoteChar_ = ch; + continue; + } + + if (line.compare(i, 2, "//") == 0) + break; + + if (line.compare(i, 2, "/*") == 0) + { + isInComment_ = true; + ++i; + continue; + } + + if (ch == '{') + { + ++braceCount; + continue; + } + if (ch == '}') + { + --braceCount; + if (braceCount == 0) + { + // is this an array? + if (parenStack->back() == 0 && prevCh != '}') + { + size_t peekNum = line.find_first_not_of(" \t", i + 1); + if (peekNum != string::npos && line[peekNum] == ',') + return 2; + } + if (!hasText) + return 3; // is an empty block + return 1; + } + } + if (ch == ';') + continue; + if (!isWhiteSpace(ch)) + { + hasText = true; + prevCh = ch; + } + } + + return 0; +} + +/** + * peek at the next word to determine if it is a C# non-paren header. + * will look ahead in the input file if necessary. + * + * @param startChar position on currentLine to start the search + * @return true if the next word is get or set. + */ +bool ASFormatter::isNextWordSharpNonParenHeader(int startChar) const +{ + // look ahead to find the next non-comment text + string nextText = peekNextText(currentLine.substr(startChar)); + if (nextText.length() == 0) + return false; + if (nextText[0] == '[') + return true; + if (!isCharPotentialHeader(nextText, 0)) + return false; + if (findKeyword(nextText, 0, AS_GET) || findKeyword(nextText, 0, AS_SET) + || findKeyword(nextText, 0, AS_ADD) || findKeyword(nextText, 0, AS_REMOVE)) + return true; + return false; +} + +/** + * peek at the next char to determine if it is an opening brace. + * will look ahead in the input file if necessary. + * this determines a java static constructor. + * + * @param startChar position on currentLine to start the search + * @return true if the next word is an opening brace. + */ +bool ASFormatter::isNextCharOpeningBrace(int startChar) const +{ + bool retVal = false; + string nextText = peekNextText(currentLine.substr(startChar)); + if (nextText.length() > 0 + && nextText.compare(0, 1, "{") == 0) + retVal = true; + return retVal; +} + +/** +* Check if operator and, pointer, and reference padding is disabled. +* Disabling is done thru a NOPAD tag in an ending comment. +* +* @return true if the formatting on this line is disabled. +*/ +bool ASFormatter::isOperatorPaddingDisabled() const +{ + size_t commentStart = currentLine.find("//", charNum); + if (commentStart == string::npos) + { + commentStart = currentLine.find("/*", charNum); + // comment must end on this line + if (commentStart != string::npos) + { + size_t commentEnd = currentLine.find("*/", commentStart + 2); + if (commentEnd == string::npos) + commentStart = string::npos; + } + } + if (commentStart == string::npos) + return false; + size_t noPadStart = currentLine.find("*NOPAD*", commentStart); + if (noPadStart == string::npos) + return false; + return true; +} + +/** +* Determine if an opening array-type brace should have a leading space pad. +* This is to identify C++11 uniform initializers. +*/ +bool ASFormatter::isUniformInitializerBrace() const +{ + if (isCStyle() && !isInEnum && !isImmediatelyPostPreprocessor) + { + if (isInClassInitializer + || isLegalNameChar(previousNonWSChar)) + return true; + } + return false; +} + +/** +* Determine if there is a following statement on the current line. +*/ +bool ASFormatter::isMultiStatementLine() const +{ + assert((isImmediatelyPostHeader || foundClosingHeader)); + bool isInComment_ = false; + bool isInQuote_ = false; + int semiCount_ = 0; + int parenCount_ = 0; + int braceCount_ = 0; + + for (size_t i = 0; i < currentLine.length(); i++) + { + if (isInComment_) + { + if (currentLine.compare(i, 2, "*/") == 0) + { + isInComment_ = false; + continue; + } + } + if (currentLine.compare(i, 2, "/*") == 0) + { + isInComment_ = true; + continue; + } + if (currentLine.compare(i, 2, "//") == 0) + return false; + if (isInQuote_) + { + if (currentLine[i] == '"' || currentLine[i] == '\'') + isInQuote_ = false; + continue; + } + if (currentLine[i] == '"' || currentLine[i] == '\'') + { + isInQuote_ = true; + continue; + } + if (currentLine[i] == '(') + { + ++parenCount_; + continue; + } + if (currentLine[i] == ')') + { + --parenCount_; + continue; + } + if (parenCount_ > 0) + continue; + if (currentLine[i] == '{') + { + ++braceCount_; + } + if (currentLine[i] == '}') + { + --braceCount_; + } + if (braceCount_ > 0) + continue; + if (currentLine[i] == ';') + { + ++semiCount_; + if (semiCount_ > 1) + return true; + continue; + } + } + return false; +} + +/** + * get the next non-whitespace substring on following lines, bypassing all comments. + * + * @param firstLine the first line to check + * @return the next non-whitespace substring. + */ +string ASFormatter::peekNextText(const string& firstLine, + bool endOnEmptyLine /*false*/, + shared_ptr<ASPeekStream> streamArg /*nullptr*/) const +{ + bool isFirstLine = true; + string nextLine_ = firstLine; + size_t firstChar = string::npos; + shared_ptr<ASPeekStream> stream = streamArg; + if (stream == nullptr) // Borland may need == 0 + stream = make_shared<ASPeekStream>(sourceIterator); + + // find the first non-blank text, bypassing all comments. + bool isInComment_ = false; + while (stream->hasMoreLines() || isFirstLine) + { + if (isFirstLine) + isFirstLine = false; + else + nextLine_ = stream->peekNextLine(); + + firstChar = nextLine_.find_first_not_of(" \t"); + if (firstChar == string::npos) + { + if (endOnEmptyLine && !isInComment_) + break; + continue; + } + + if (nextLine_.compare(firstChar, 2, "/*") == 0) + { + firstChar += 2; + isInComment_ = true; + } + + if (isInComment_) + { + firstChar = nextLine_.find("*/", firstChar); + if (firstChar == string::npos) + continue; + firstChar += 2; + isInComment_ = false; + firstChar = nextLine_.find_first_not_of(" \t", firstChar); + if (firstChar == string::npos) + continue; + } + + if (nextLine_.compare(firstChar, 2, "//") == 0) + continue; + + // found the next text + break; + } + + if (firstChar == string::npos) + nextLine_ = ""; + else + nextLine_ = nextLine_.substr(firstChar); + return nextLine_; +} + +/** + * adjust comment position because of adding or deleting spaces + * the spaces are added or deleted to formattedLine + * spacePadNum contains the adjustment + */ +void ASFormatter::adjustComments() +{ + assert(spacePadNum != 0); + assert(isSequenceReached("//") || isSequenceReached("/*")); + + // block comment must be closed on this line with nothing after it + if (isSequenceReached("/*")) + { + size_t endNum = currentLine.find("*/", charNum + 2); + if (endNum == string::npos) + return; + if (currentLine.find_first_not_of(" \t", endNum + 2) != string::npos) + return; + } + + size_t len = formattedLine.length(); + // don't adjust a tab + if (formattedLine[len - 1] == '\t') + return; + // if spaces were removed, need to add spaces before the comment + if (spacePadNum < 0) + { + int adjust = -spacePadNum; // make the number positive + formattedLine.append(adjust, ' '); + } + // if spaces were added, need to delete extra spaces before the comment + // if cannot be done put the comment one space after the last text + else if (spacePadNum > 0) + { + int adjust = spacePadNum; + size_t lastText = formattedLine.find_last_not_of(' '); + if (lastText != string::npos + && lastText < len - adjust - 1) + formattedLine.resize(len - adjust); + else if (len > lastText + 2) + formattedLine.resize(lastText + 2); + else if (len < lastText + 2) + formattedLine.append(len - lastText, ' '); + } +} + +/** + * append the current brace inside the end of line comments + * currentChar contains the brace, it will be appended to formattedLine + * formattedLineCommentNum is the comment location on formattedLine + */ +void ASFormatter::appendCharInsideComments() +{ + if (formattedLineCommentNum == string::npos // does the comment start on the previous line? + || formattedLineCommentNum == 0) + { + appendCurrentChar(); // don't attach + return; + } + assert(formattedLine.compare(formattedLineCommentNum, 2, "//") == 0 + || formattedLine.compare(formattedLineCommentNum, 2, "/*") == 0); + + // find the previous non space char + size_t end = formattedLineCommentNum; + size_t beg = formattedLine.find_last_not_of(" \t", end - 1); + if (beg == string::npos) + { + appendCurrentChar(); // don't attach + return; + } + beg++; + + // insert the brace + if (end - beg < 3) // is there room to insert? + formattedLine.insert(beg, 3 - end + beg, ' '); + if (formattedLine[beg] == '\t') // don't pad with a tab + formattedLine.insert(beg, 1, ' '); + formattedLine[beg + 1] = currentChar; + testForTimeToSplitFormattedLine(); + + if (isBeforeComment()) + breakLine(); + else if (isCharImmediatelyPostLineComment) + shouldBreakLineAtNextChar = true; +} + +/** + * add or remove space padding to operators + * the operators and necessary padding will be appended to formattedLine + * the calling function should have a continue statement after calling this method + * + * @param newOperator the operator to be padded + */ +void ASFormatter::padOperators(const string* newOperator) +{ + assert(shouldPadOperators); + assert(newOperator != nullptr); + + char nextNonWSChar = ASBase::peekNextChar(currentLine, charNum); + bool shouldPad = (newOperator != &AS_SCOPE_RESOLUTION + && newOperator != &AS_PLUS_PLUS + && newOperator != &AS_MINUS_MINUS + && newOperator != &AS_NOT + && newOperator != &AS_BIT_NOT + && newOperator != &AS_ARROW + && !(newOperator == &AS_COLON && !foundQuestionMark // objC methods + && (isInObjCMethodDefinition || isInObjCInterface + || isInObjCSelector || squareBracketCount != 0)) + && !(newOperator == &AS_MINUS && isInExponent()) + && !(newOperator == &AS_PLUS && isInExponent()) + && !((newOperator == &AS_PLUS || newOperator == &AS_MINUS) // check for unary plus or minus + && (previousNonWSChar == '(' + || previousNonWSChar == '[' + || previousNonWSChar == '=' + || previousNonWSChar == ',' + || previousNonWSChar == ':' + || previousNonWSChar == '{')) +//? // commented out in release 2.05.1 - doesn't seem to do anything??? +//x && !((newOperator == &AS_MULT || newOperator == &AS_BIT_AND || newOperator == &AS_AND) +//x && isPointerOrReference()) + && !(newOperator == &AS_MULT + && (previousNonWSChar == '.' + || previousNonWSChar == '>')) // check for -> + && !(newOperator == &AS_MULT && peekNextChar() == '>') + && !((isInTemplate || isImmediatelyPostTemplate) + && (newOperator == &AS_LS || newOperator == &AS_GR)) + && !(newOperator == &AS_GCC_MIN_ASSIGN + && ASBase::peekNextChar(currentLine, charNum + 1) == '>') + && !(newOperator == &AS_GR && previousNonWSChar == '?') + && !(newOperator == &AS_QUESTION // check for Java wildcard + && isJavaStyle() + && (previousNonWSChar == '<' + || nextNonWSChar == '>' + || nextNonWSChar == '.')) + && !(newOperator == &AS_QUESTION // check for C# null conditional operator + && isSharpStyle() + && (nextNonWSChar == '.' + || nextNonWSChar == '[')) + && !isCharImmediatelyPostOperator + && !isInCase + && !isInAsm + && !isInAsmOneLine + && !isInAsmBlock + ); + + // pad before operator + if (shouldPad + && !(newOperator == &AS_COLON + && (!foundQuestionMark && !isInEnum) && currentHeader != &AS_FOR) + && !(newOperator == &AS_QUESTION && isSharpStyle() // check for C# nullable type (e.g. int?) + && currentLine.find(':', charNum + 1) == string::npos) + ) + appendSpacePad(); + appendOperator(*newOperator); + goForward(newOperator->length() - 1); + + currentChar = (*newOperator)[newOperator->length() - 1]; + // pad after operator + // but do not pad after a '-' that is a unary-minus. + if (shouldPad + && !isBeforeAnyComment() + && !(newOperator == &AS_PLUS && isUnaryOperator()) + && !(newOperator == &AS_MINUS && isUnaryOperator()) + && !(currentLine.compare(charNum + 1, 1, AS_SEMICOLON) == 0) + && !(currentLine.compare(charNum + 1, 2, AS_SCOPE_RESOLUTION) == 0) + && !(peekNextChar() == ',') + && !(newOperator == &AS_QUESTION && isSharpStyle() // check for C# nullable type (e.g. int?) + && peekNextChar() == '[') + ) + appendSpaceAfter(); +} + +/** + * format pointer or reference + * currentChar contains the pointer or reference + * the symbol and necessary padding will be appended to formattedLine + * the calling function should have a continue statement after calling this method + * + * NOTE: Do NOT use appendCurrentChar() in this method. The line should not be + * broken once the calculation starts. + */ +void ASFormatter::formatPointerOrReference() +{ + assert(currentChar == '*' || currentChar == '&' || currentChar == '^'); + assert(!isJavaStyle()); + + int pa = pointerAlignment; + int ra = referenceAlignment; + int itemAlignment = (currentChar == '*' || currentChar == '^') ? pa : ((ra == REF_SAME_AS_PTR) ? pa : ra); + + // check for ** and && + int ptrLength = 1; + char peekedChar = peekNextChar(); + if ((currentChar == '*' && peekedChar == '*') + || (currentChar == '&' && peekedChar == '&')) + { + ptrLength = 2; + size_t nextChar = currentLine.find_first_not_of(" \t", charNum + 2); + if (nextChar == string::npos) + peekedChar = ' '; + else + peekedChar = currentLine[nextChar]; + } + // check for cast + if (peekedChar == ')' || peekedChar == '>' || peekedChar == ',') + { + formatPointerOrReferenceCast(); + return; + } + + // check for a padded space and remove it + if (charNum > 0 + && !isWhiteSpace(currentLine[charNum - 1]) + && formattedLine.length() > 0 + && isWhiteSpace(formattedLine[formattedLine.length() - 1])) + { + formattedLine.erase(formattedLine.length() - 1); + spacePadNum--; + } + + if (itemAlignment == PTR_ALIGN_TYPE) + { + formatPointerOrReferenceToType(); + } + else if (itemAlignment == PTR_ALIGN_MIDDLE) + { + formatPointerOrReferenceToMiddle(); + } + else if (itemAlignment == PTR_ALIGN_NAME) + { + formatPointerOrReferenceToName(); + } + else // pointerAlignment == PTR_ALIGN_NONE + { + formattedLine.append(ptrLength, currentChar); + if (ptrLength > 1) + goForward(ptrLength - 1); + } +} + +/** + * format pointer or reference with align to type + */ +void ASFormatter::formatPointerOrReferenceToType() +{ + assert(currentChar == '*' || currentChar == '&' || currentChar == '^'); + assert(!isJavaStyle()); + + // do this before bumping charNum + bool isOldPRCentered = isPointerOrReferenceCentered(); + + size_t prevCh = formattedLine.find_last_not_of(" \t"); + if (prevCh == string::npos) + prevCh = 0; + if (formattedLine.length() == 0 || prevCh == formattedLine.length() - 1) + formattedLine.append(1, currentChar); + else + { + // exchange * or & with character following the type + // this may not work every time with a tab character + string charSave = formattedLine.substr(prevCh + 1, 1); + formattedLine[prevCh + 1] = currentChar; + formattedLine.append(charSave); + } + if (isSequenceReached("**") || isSequenceReached("&&")) + { + if (formattedLine.length() == 1) + formattedLine.append(1, currentChar); + else + formattedLine.insert(prevCh + 2, 1, currentChar); + goForward(1); + } + // if no space after then add one + if (charNum < (int) currentLine.length() - 1 + && !isWhiteSpace(currentLine[charNum + 1]) + && currentLine[charNum + 1] != ')') + appendSpacePad(); + // if old pointer or reference is centered, remove a space + if (isOldPRCentered + && isWhiteSpace(formattedLine[formattedLine.length() - 1])) + { + formattedLine.erase(formattedLine.length() - 1, 1); + spacePadNum--; + } + // update the formattedLine split point + if (maxCodeLength != string::npos) + { + size_t index = formattedLine.length() - 1; + if (isWhiteSpace(formattedLine[index])) + { + updateFormattedLineSplitPointsPointerOrReference(index); + testForTimeToSplitFormattedLine(); + } + } +} + +/** + * format pointer or reference with align in the middle + */ +void ASFormatter::formatPointerOrReferenceToMiddle() +{ + assert(currentChar == '*' || currentChar == '&' || currentChar == '^'); + assert(!isJavaStyle()); + + // compute current whitespace before + size_t wsBefore = currentLine.find_last_not_of(" \t", charNum - 1); + if (wsBefore == string::npos) + wsBefore = 0; + else + wsBefore = charNum - wsBefore - 1; + string sequenceToInsert(1, currentChar); + if (isSequenceReached("**")) + { + sequenceToInsert = "**"; + goForward(1); + } + else if (isSequenceReached("&&")) + { + sequenceToInsert = "&&"; + goForward(1); + } + // if reference to a pointer check for conflicting alignment + else if (currentChar == '*' && peekNextChar() == '&' + && (referenceAlignment == REF_ALIGN_TYPE + || referenceAlignment == REF_ALIGN_MIDDLE + || referenceAlignment == REF_SAME_AS_PTR)) + { + sequenceToInsert = "*&"; + goForward(1); + for (size_t i = charNum; i < currentLine.length() - 1 && isWhiteSpace(currentLine[i]); i++) + goForward(1); + } + // if a comment follows don't align, just space pad + if (isBeforeAnyComment()) + { + appendSpacePad(); + formattedLine.append(sequenceToInsert); + appendSpaceAfter(); + return; + } + // do this before goForward() + bool isAfterScopeResolution = previousNonWSChar == ':'; + size_t charNumSave = charNum; + // if this is the last thing on the line + if (currentLine.find_first_not_of(" \t", charNum + 1) == string::npos) + { + if (wsBefore == 0 && !isAfterScopeResolution) + formattedLine.append(1, ' '); + formattedLine.append(sequenceToInsert); + return; + } + // goForward() to convert tabs to spaces, if necessary, + // and move following characters to preceding characters + // this may not work every time with tab characters + for (size_t i = charNum + 1; i < currentLine.length() && isWhiteSpace(currentLine[i]); i++) + { + goForward(1); + if (formattedLine.length() > 0) + formattedLine.append(1, currentLine[i]); + else + spacePadNum--; + } + // find space padding after + size_t wsAfter = currentLine.find_first_not_of(" \t", charNumSave + 1); + if (wsAfter == string::npos || isBeforeAnyComment()) + wsAfter = 0; + else + wsAfter = wsAfter - charNumSave - 1; + // don't pad before scope resolution operator, but pad after + if (isAfterScopeResolution) + { + size_t lastText = formattedLine.find_last_not_of(" \t"); + formattedLine.insert(lastText + 1, sequenceToInsert); + appendSpacePad(); + } + else if (formattedLine.length() > 0) + { + // whitespace should be at least 2 chars to center + if (wsBefore + wsAfter < 2) + { + size_t charsToAppend = (2 - (wsBefore + wsAfter)); + formattedLine.append(charsToAppend, ' '); + spacePadNum += charsToAppend; + if (wsBefore == 0) + wsBefore++; + if (wsAfter == 0) + wsAfter++; + } + // insert the pointer or reference char + size_t padAfter = (wsBefore + wsAfter) / 2; + size_t index = formattedLine.length() - padAfter; + formattedLine.insert(index, sequenceToInsert); + } + else // formattedLine.length() == 0 + { + formattedLine.append(sequenceToInsert); + if (wsAfter == 0) + wsAfter++; + formattedLine.append(wsAfter, ' '); + spacePadNum += wsAfter; + } + // update the formattedLine split point after the pointer + if (maxCodeLength != string::npos && formattedLine.length() > 0) + { + size_t index = formattedLine.find_last_not_of(" \t"); + if (index != string::npos && (index < formattedLine.length() - 1)) + { + index++; + updateFormattedLineSplitPointsPointerOrReference(index); + testForTimeToSplitFormattedLine(); + } + } +} + +/** + * format pointer or reference with align to name + */ +void ASFormatter::formatPointerOrReferenceToName() +{ + assert(currentChar == '*' || currentChar == '&' || currentChar == '^'); + assert(!isJavaStyle()); + + // do this before bumping charNum + bool isOldPRCentered = isPointerOrReferenceCentered(); + + size_t startNum = formattedLine.find_last_not_of(" \t"); + if (startNum == string::npos) + startNum = 0; + string sequenceToInsert(1, currentChar); + if (isSequenceReached("**")) + { + sequenceToInsert = "**"; + goForward(1); + } + else if (isSequenceReached("&&")) + { + sequenceToInsert = "&&"; + goForward(1); + } + // if reference to a pointer align both to name + else if (currentChar == '*' && peekNextChar() == '&') + { + sequenceToInsert = "*&"; + goForward(1); + for (size_t i = charNum; i < currentLine.length() - 1 && isWhiteSpace(currentLine[i]); i++) + goForward(1); + } + char peekedChar = peekNextChar(); + bool isAfterScopeResolution = previousNonWSChar == ':'; // check for :: + // if this is not the last thing on the line + if (!isBeforeAnyComment() + && (int) currentLine.find_first_not_of(" \t", charNum + 1) > charNum) + { + // goForward() to convert tabs to spaces, if necessary, + // and move following characters to preceding characters + // this may not work every time with tab characters + for (size_t i = charNum + 1; i < currentLine.length() && isWhiteSpace(currentLine[i]); i++) + { + // if a padded paren follows don't move + if (shouldPadParensOutside && peekedChar == '(' && !isOldPRCentered) + { + // empty parens don't count + size_t start = currentLine.find_first_not_of("( \t", charNum + 1); + if (start != string::npos && currentLine[start] != ')') + break; + } + goForward(1); + if (formattedLine.length() > 0) + formattedLine.append(1, currentLine[i]); + else + spacePadNum--; + } + } + // don't pad before scope resolution operator + if (isAfterScopeResolution) + { + size_t lastText = formattedLine.find_last_not_of(" \t"); + if (lastText != string::npos && lastText + 1 < formattedLine.length()) + formattedLine.erase(lastText + 1); + } + // if no space before * then add one + else if (formattedLine.length() > 0 + && (formattedLine.length() <= startNum + 1 + || !isWhiteSpace(formattedLine[startNum + 1]))) + { + formattedLine.insert(startNum + 1, 1, ' '); + spacePadNum++; + } + appendSequence(sequenceToInsert, false); + // if old pointer or reference is centered, remove a space + if (isOldPRCentered + && formattedLine.length() > startNum + 1 + && isWhiteSpace(formattedLine[startNum + 1]) + && !isBeforeAnyComment()) + { + formattedLine.erase(startNum + 1, 1); + spacePadNum--; + } + // don't convert to *= or &= + if (peekedChar == '=') + { + appendSpaceAfter(); + // if more than one space before, delete one + if (formattedLine.length() > startNum + && isWhiteSpace(formattedLine[startNum + 1]) + && isWhiteSpace(formattedLine[startNum + 2])) + { + formattedLine.erase(startNum + 1, 1); + spacePadNum--; + } + } + // update the formattedLine split point + if (maxCodeLength != string::npos) + { + size_t index = formattedLine.find_last_of(" \t"); + if (index != string::npos + && index < formattedLine.length() - 1 + && (formattedLine[index + 1] == '*' + || formattedLine[index + 1] == '&' + || formattedLine[index + 1] == '^')) + { + updateFormattedLineSplitPointsPointerOrReference(index); + testForTimeToSplitFormattedLine(); + } + } +} + +/** + * format pointer or reference cast + * currentChar contains the pointer or reference + * NOTE: the pointers and references in function definitions + * are processed as a cast (e.g. void foo(void*, void*)) + * is processed here. + */ +void ASFormatter::formatPointerOrReferenceCast() +{ + assert(currentChar == '*' || currentChar == '&' || currentChar == '^'); + assert(!isJavaStyle()); + + int pa = pointerAlignment; + int ra = referenceAlignment; + int itemAlignment = (currentChar == '*' || currentChar == '^') ? pa : ((ra == REF_SAME_AS_PTR) ? pa : ra); + + string sequenceToInsert(1, currentChar); + if (isSequenceReached("**") || isSequenceReached("&&")) + { + goForward(1); + sequenceToInsert.append(1, currentLine[charNum]); + } + if (itemAlignment == PTR_ALIGN_NONE) + { + appendSequence(sequenceToInsert, false); + return; + } + // remove preceding whitespace + char prevCh = ' '; + size_t prevNum = formattedLine.find_last_not_of(" \t"); + if (prevNum != string::npos) + { + prevCh = formattedLine[prevNum]; + if (prevNum + 1 < formattedLine.length() + && isWhiteSpace(formattedLine[prevNum + 1]) + && prevCh != '(') + { + spacePadNum -= (formattedLine.length() - 1 - prevNum); + formattedLine.erase(prevNum + 1); + } + } + bool isAfterScopeResolution = previousNonWSChar == ':'; + if ((itemAlignment == PTR_ALIGN_MIDDLE || itemAlignment == PTR_ALIGN_NAME) + && !isAfterScopeResolution && prevCh != '(') + { + appendSpacePad(); + // in this case appendSpacePad may or may not update the split point + if (maxCodeLength != string::npos && formattedLine.length() > 0) + updateFormattedLineSplitPointsPointerOrReference(formattedLine.length() - 1); + appendSequence(sequenceToInsert, false); + } + else + appendSequence(sequenceToInsert, false); +} + +/** + * add or remove space padding to parens + * currentChar contains the paren + * the parens and necessary padding will be appended to formattedLine + * the calling function should have a continue statement after calling this method + */ +void ASFormatter::padParens() +{ + assert(currentChar == '(' || currentChar == ')'); + assert(shouldPadParensOutside || shouldPadParensInside || shouldUnPadParens || shouldPadFirstParen); + + int spacesOutsideToDelete = 0; + int spacesInsideToDelete = 0; + + if (currentChar == '(') + { + spacesOutsideToDelete = formattedLine.length() - 1; + spacesInsideToDelete = 0; + + // compute spaces outside the opening paren to delete + if (shouldUnPadParens) + { + char lastChar = ' '; + bool prevIsParenHeader = false; + size_t i = formattedLine.find_last_not_of(" \t"); + if (i != string::npos) + { + // if last char is a brace the previous whitespace is an indent + if (formattedLine[i] == '{') + spacesOutsideToDelete = 0; + else if (isCharImmediatelyPostPointerOrReference) + spacesOutsideToDelete = 0; + else + { + spacesOutsideToDelete -= i; + lastChar = formattedLine[i]; + // if previous word is a header, it will be a paren header + string prevWord = getPreviousWord(formattedLine, formattedLine.length()); + const string* prevWordH = nullptr; + if (shouldPadHeader + && prevWord.length() > 0 + && isCharPotentialHeader(prevWord, 0)) + prevWordH = ASBase::findHeader(prevWord, 0, headers); + if (prevWordH != nullptr) + prevIsParenHeader = true; + else if (prevWord == AS_RETURN) // don't unpad + prevIsParenHeader = true; + else if ((prevWord == AS_NEW || prevWord == AS_DELETE) + && shouldPadHeader) // don't unpad + prevIsParenHeader = true; + else if (isCStyle() && prevWord == AS_THROW && shouldPadHeader) // don't unpad + prevIsParenHeader = true; + else if (prevWord == "and" || prevWord == "or" || prevWord == "in") // don't unpad + prevIsParenHeader = true; + // don't unpad variables + else if (prevWord == "bool" + || prevWord == "int" + || prevWord == "void" + || prevWord == "void*" + || prevWord == "char" + || prevWord == "char*" + || prevWord == "long" + || prevWord == "double" + || prevWord == "float" + || (prevWord.length() >= 4 // check end of word for _t + && prevWord.compare(prevWord.length() - 2, 2, "_t") == 0) + || prevWord == "Int32" + || prevWord == "UInt32" + || prevWord == "Int64" + || prevWord == "UInt64" + || prevWord == "BOOL" + || prevWord == "DWORD" + || prevWord == "HWND" + || prevWord == "INT" + || prevWord == "LPSTR" + || prevWord == "VOID" + || prevWord == "LPVOID" + ) + { + prevIsParenHeader = true; + } + } + } + // do not unpad operators, but leave them if already padded + if (shouldPadParensOutside || prevIsParenHeader) + spacesOutsideToDelete--; + else if (lastChar == '|' // check for || + || lastChar == '&' // check for && + || lastChar == ',' + || (lastChar == '(' && shouldPadParensInside) + || (lastChar == '>' && !foundCastOperator) + || lastChar == '<' + || lastChar == '?' + || lastChar == ':' + || lastChar == ';' + || lastChar == '=' + || lastChar == '+' + || lastChar == '-' + || lastChar == '*' + || lastChar == '/' + || lastChar == '%' + || lastChar == '^' + ) + spacesOutsideToDelete--; + + if (spacesOutsideToDelete > 0) + { + formattedLine.erase(i + 1, spacesOutsideToDelete); + spacePadNum -= spacesOutsideToDelete; + } + } + + // pad open paren outside + char peekedCharOutside = peekNextChar(); + if (shouldPadFirstParen && previousChar != '(' && peekedCharOutside != ')') + appendSpacePad(); + else if (shouldPadParensOutside) + { + if (!(currentChar == '(' && peekedCharOutside == ')')) + appendSpacePad(); + } + + appendCurrentChar(); + + // unpad open paren inside + if (shouldUnPadParens) + { + size_t j = currentLine.find_first_not_of(" \t", charNum + 1); + if (j != string::npos) + spacesInsideToDelete = j - charNum - 1; + if (shouldPadParensInside) + spacesInsideToDelete--; + if (spacesInsideToDelete > 0) + { + currentLine.erase(charNum + 1, spacesInsideToDelete); + spacePadNum -= spacesInsideToDelete; + } + // convert tab to space if requested + if (shouldConvertTabs + && (int) currentLine.length() > charNum + 1 + && currentLine[charNum + 1] == '\t') + currentLine[charNum + 1] = ' '; + } + + // pad open paren inside + char peekedCharInside = peekNextChar(); + if (shouldPadParensInside) + if (!(currentChar == '(' && peekedCharInside == ')')) + appendSpaceAfter(); + } + else if (currentChar == ')') + { + // unpad close paren inside + if (shouldUnPadParens) + { + spacesInsideToDelete = formattedLine.length(); + size_t i = formattedLine.find_last_not_of(" \t"); + if (i != string::npos) + spacesInsideToDelete = formattedLine.length() - 1 - i; + if (shouldPadParensInside) + spacesInsideToDelete--; + if (spacesInsideToDelete > 0) + { + formattedLine.erase(i + 1, spacesInsideToDelete); + spacePadNum -= spacesInsideToDelete; + } + } + + // pad close paren inside + if (shouldPadParensInside) + if (!(previousChar == '(' && currentChar == ')')) + appendSpacePad(); + + appendCurrentChar(); + + // unpad close paren outside + // close parens outside are left unchanged + if (shouldUnPadParens) + { + //spacesOutsideToDelete = 0; + //size_t j = currentLine.find_first_not_of(" \t", charNum + 1); + //if (j != string::npos) + // spacesOutsideToDelete = j - charNum - 1; + //if (shouldPadParensOutside) + // spacesOutsideToDelete--; + + //if (spacesOutsideToDelete > 0) + //{ + // currentLine.erase(charNum + 1, spacesOutsideToDelete); + // spacePadNum -= spacesOutsideToDelete; + //} + } + + // pad close paren outside + char peekedCharOutside = peekNextChar(); + if (shouldPadParensOutside) + if (peekedCharOutside != ';' + && peekedCharOutside != ',' + && peekedCharOutside != '.' + && peekedCharOutside != '+' // check for ++ + && peekedCharOutside != '-' // check for -- + && peekedCharOutside != ']') + appendSpaceAfter(); + } +} + +/** +* add or remove space padding to objective-c parens +* these options have precedence over the padParens methods +* the padParens method has already been called, this method adjusts +*/ +void ASFormatter::padObjCMethodPrefix() +{ + assert(currentChar == '(' && isImmediatelyPostObjCMethodPrefix); + assert(shouldPadMethodPrefix || shouldUnPadMethodPrefix); + + size_t prefix = formattedLine.find_first_of("+-"); + if (prefix == string::npos) + return; + size_t paren = formattedLine.find_first_of('('); + if (paren == string::npos) + return; + int spaces = paren - prefix - 1; + + if (shouldPadMethodPrefix) + { + if (spaces == 0) + { + formattedLine.insert(prefix + 1, 1, ' '); + spacePadNum += 1; + } + else if (spaces > 1) + { + formattedLine.erase(prefix + 1, spaces - 1); + spacePadNum -= spaces - 1; + } + } + // this option will be ignored if used with pad-method-prefix + else if (shouldUnPadMethodPrefix) + { + if (spaces > 0) + { + formattedLine.erase(prefix + 1, spaces); + spacePadNum -= spaces; + } + } +} + +/** +* add or remove space padding to objective-c parens +* these options have precedence over the padParens methods +* the padParens method has already been called, this method adjusts +*/ +void ASFormatter::padObjCReturnType() +{ + assert(currentChar == ')' && isInObjCReturnType); + assert(shouldPadReturnType || shouldUnPadReturnType); + + size_t nextText = currentLine.find_first_not_of(" \t", charNum + 1); + if (nextText == string::npos) + return; + int spaces = nextText - charNum - 1; + + if (shouldPadReturnType) + { + if (spaces == 0) + { + // this will already be padded if pad-paren is used + if (formattedLine[formattedLine.length() - 1] != ' ') + { + formattedLine.append(" "); + spacePadNum += 1; + } + } + else if (spaces > 1) + { + // do not use goForward here + currentLine.erase(charNum + 1, spaces - 1); + spacePadNum -= spaces - 1; + } + } + // this option will be ignored if used with pad-return-type + else if (shouldUnPadReturnType) + { + // this will already be padded if pad-paren is used + if (formattedLine[formattedLine.length() - 1] == ' ') + { + spacePadNum -= formattedLine.length() - 1 - nextText; + int lastText = formattedLine.find_last_not_of(" \t"); + formattedLine.resize(lastText + 1); + } + if (spaces > 0) + { + // do not use goForward here + currentLine.erase(charNum + 1, spaces); + spacePadNum -= spaces; + } + } +} + +/** +* add or remove space padding to objective-c parens +* these options have precedence over the padParens methods +* the padParens method has already been called, this method adjusts +*/ +void ASFormatter::padObjCParamType() +{ + assert((currentChar == '(' || currentChar == ')') && isInObjCMethodDefinition); + assert(!isImmediatelyPostObjCMethodPrefix && !isInObjCReturnType); + assert(shouldPadParamType || shouldUnPadParamType); + + if (currentChar == '(') + { + // open paren has already been attached to formattedLine by padParen + size_t paramOpen = formattedLine.rfind('('); + assert(paramOpen != string::npos); + size_t prevText = formattedLine.find_last_not_of(" \t", paramOpen - 1); + if (prevText == string::npos) + return; + int spaces = paramOpen - prevText - 1; + + if (shouldPadParamType + || objCColonPadMode == COLON_PAD_ALL + || objCColonPadMode == COLON_PAD_AFTER) + { + if (spaces == 0) + { + formattedLine.insert(paramOpen, 1, ' '); + spacePadNum += 1; + } + if (spaces > 1) + { + formattedLine.erase(prevText + 1, spaces - 1); + spacePadNum -= spaces - 1; + } + } + // this option will be ignored if used with pad-param-type + else if (shouldUnPadParamType + || objCColonPadMode == COLON_PAD_NONE + || objCColonPadMode == COLON_PAD_BEFORE) + { + if (spaces > 0) + { + formattedLine.erase(prevText + 1, spaces); + spacePadNum -= spaces; + } + } + } + else if (currentChar == ')') + { + size_t nextText = currentLine.find_first_not_of(" \t", charNum + 1); + if (nextText == string::npos) + return; + int spaces = nextText - charNum - 1; + + if (shouldPadParamType) + { + if (spaces == 0) + { + // this will already be padded if pad-paren is used + if (formattedLine[formattedLine.length() - 1] != ' ') + { + formattedLine.append(" "); + spacePadNum += 1; + } + } + else if (spaces > 1) + { + // do not use goForward here + currentLine.erase(charNum + 1, spaces - 1); + spacePadNum -= spaces - 1; + } + } + // this option will be ignored if used with pad-param-type + else if (shouldUnPadParamType) + { + // this will already be padded if pad-paren is used + if (formattedLine[formattedLine.length() - 1] == ' ') + { + spacePadNum -= 1; + int lastText = formattedLine.find_last_not_of(" \t"); + formattedLine.resize(lastText + 1); + } + if (spaces > 0) + { + // do not use goForward here + currentLine.erase(charNum + 1, spaces); + spacePadNum -= spaces; + } + } + } +} + +/** + * format opening brace as attached or broken + * currentChar contains the brace + * the braces will be appended to the current formattedLine or a new formattedLine as necessary + * the calling function should have a continue statement after calling this method + * + * @param braceType the type of brace to be formatted. + */ +void ASFormatter::formatOpeningBrace(BraceType braceType) +{ + assert(!isBraceType(braceType, ARRAY_TYPE)); + assert(currentChar == '{'); + + parenStack->emplace_back(0); + + bool breakBrace = isCurrentBraceBroken(); + + if (breakBrace) + { + if (isBeforeAnyComment() && isOkToBreakBlock(braceType)) + { + // if comment is at line end leave the comment on this line + if (isBeforeAnyLineEndComment(charNum) && !currentLineBeginsWithBrace) + { + currentChar = ' '; // remove brace from current line + if (parenStack->size() > 1) + parenStack->pop_back(); + currentLine[charNum] = currentChar; + appendOpeningBrace = true; // append brace to following line + } + // else put comment after the brace + else if (!isBeforeMultipleLineEndComments(charNum)) + breakLine(); + } + else if (!isBraceType(braceType, SINGLE_LINE_TYPE)) + { + formattedLine = rtrim(formattedLine); + breakLine(); + } + else if ((shouldBreakOneLineBlocks || isBraceType(braceType, BREAK_BLOCK_TYPE)) + && !isBraceType(braceType, EMPTY_BLOCK_TYPE)) + breakLine(); + else if (!isInLineBreak) + appendSpacePad(); + + appendCurrentChar(); + + // should a following comment break from the brace? + // must break the line AFTER the brace + if (isBeforeComment() + && formattedLine.length() > 0 + && formattedLine[0] == '{' + && isOkToBreakBlock(braceType) + && (braceFormatMode == BREAK_MODE + || braceFormatMode == LINUX_MODE)) + { + shouldBreakLineAtNextChar = true; + } + } + else // attach brace + { + // are there comments before the brace? + if (isCharImmediatelyPostComment || isCharImmediatelyPostLineComment) + { + if (isOkToBreakBlock(braceType) + && !(isCharImmediatelyPostComment && isCharImmediatelyPostLineComment) // don't attach if two comments on the line + && !isImmediatelyPostPreprocessor +// && peekNextChar() != '}' // don't attach { } // removed release 2.03 + && previousCommandChar != '{' // don't attach { { + && previousCommandChar != '}' // don't attach } { + && previousCommandChar != ';') // don't attach ; { + { + appendCharInsideComments(); + } + else + { + appendCurrentChar(); // don't attach + } + } + else if (previousCommandChar == '{' + || (previousCommandChar == '}' && !isInClassInitializer) + || previousCommandChar == ';') // '}' , ';' chars added for proper handling of '{' immediately after a '}' or ';' + { + appendCurrentChar(); // don't attach + } + else + { + // if a blank line precedes this don't attach + if (isEmptyLine(formattedLine)) + appendCurrentChar(); // don't attach + else if (isOkToBreakBlock(braceType) + && !(isImmediatelyPostPreprocessor + && currentLineBeginsWithBrace)) + { + if (!isBraceType(braceType, EMPTY_BLOCK_TYPE)) + { + appendSpacePad(); + appendCurrentChar(false); // OK to attach + testForTimeToSplitFormattedLine(); // line length will have changed + // should a following comment attach with the brace? + // insert spaces to reposition the comment + if (isBeforeComment() + && !isBeforeMultipleLineEndComments(charNum) + && (!isBeforeAnyLineEndComment(charNum) || currentLineBeginsWithBrace)) + { + shouldBreakLineAtNextChar = true; + currentLine.insert(charNum + 1, charNum + 1, ' '); + } + else if (!isBeforeAnyComment()) // added in release 2.03 + { + shouldBreakLineAtNextChar = true; + } + } + else + { + if (currentLineBeginsWithBrace && charNum == (int) currentLineFirstBraceNum) + { + appendSpacePad(); + appendCurrentChar(false); // attach + shouldBreakLineAtNextChar = true; + } + else + { + appendSpacePad(); + appendCurrentChar(); // don't attach + } + } + } + else + { + if (!isInLineBreak) + appendSpacePad(); + appendCurrentChar(); // don't attach + } + } + } +} + +/** + * format closing brace + * currentChar contains the brace + * the calling function should have a continue statement after calling this method + * + * @param braceType the type of the opening brace for this closing brace. + */ +void ASFormatter::formatClosingBrace(BraceType braceType) +{ + assert(!isBraceType(braceType, ARRAY_TYPE)); + assert(currentChar == '}'); + + // parenStack must contain one entry + if (parenStack->size() > 1) + parenStack->pop_back(); + + // mark state of immediately after empty block + // this state will be used for locating braces that appear immediately AFTER an empty block (e.g. '{} \n}'). + if (previousCommandChar == '{') + isImmediatelyPostEmptyBlock = true; + + if (attachClosingBraceMode) + { + // for now, namespaces and classes will be attached. Uncomment the lines below to break. + if ((isEmptyLine(formattedLine) // if a blank line precedes this + || isCharImmediatelyPostLineComment + || isCharImmediatelyPostComment + || (isImmediatelyPostPreprocessor && (int) currentLine.find_first_not_of(" \t") == charNum) +// || (isBraceType(braceType, CLASS_TYPE) && isOkToBreakBlock(braceType) && previousNonWSChar != '{') +// || (isBraceType(braceType, NAMESPACE_TYPE) && isOkToBreakBlock(braceType) && previousNonWSChar != '{') + ) + && (!isBraceType(braceType, SINGLE_LINE_TYPE) || isOkToBreakBlock(braceType))) + { + breakLine(); + appendCurrentChar(); // don't attach + } + else + { + if (previousNonWSChar != '{' + && (!isBraceType(braceType, SINGLE_LINE_TYPE) + || isOkToBreakBlock(braceType))) + appendSpacePad(); + appendCurrentChar(false); // attach + } + } + else if (!isBraceType(braceType, EMPTY_BLOCK_TYPE) + && (isBraceType(braceType, BREAK_BLOCK_TYPE) + || isOkToBreakBlock(braceType))) + { + breakLine(); + appendCurrentChar(); + } + else + { + appendCurrentChar(); + } + + // if a declaration follows a definition, space pad + if (isLegalNameChar(peekNextChar())) + appendSpaceAfter(); + + if (shouldBreakBlocks + && currentHeader != nullptr + && !isHeaderInMultiStatementLine + && parenStack->back() == 0) + { + if (currentHeader == &AS_CASE || currentHeader == &AS_DEFAULT) + { + // do not yet insert a line if "break" statement is outside the braces + string nextText = peekNextText(currentLine.substr(charNum + 1)); + if (nextText.length() > 0 + && nextText.substr(0, 5) != "break") + isAppendPostBlockEmptyLineRequested = true; + } + else + isAppendPostBlockEmptyLineRequested = true; + } +} + +/** + * format array braces as attached or broken + * determine if the braces can have an inStatement indent + * currentChar contains the brace + * the braces will be appended to the current formattedLine or a new formattedLine as necessary + * the calling function should have a continue statement after calling this method + * + * @param braceType the type of brace to be formatted, must be an ARRAY_TYPE. + * @param isOpeningArrayBrace indicates if this is the opening brace for the array block. + */ +void ASFormatter::formatArrayBraces(BraceType braceType, bool isOpeningArrayBrace) +{ + assert(isBraceType(braceType, ARRAY_TYPE)); + assert(currentChar == '{' || currentChar == '}'); + + if (currentChar == '{') + { + // is this the first opening brace in the array? + if (isOpeningArrayBrace) + { + if (braceFormatMode == ATTACH_MODE + || braceFormatMode == LINUX_MODE) + { + // break an enum if mozilla + if (isBraceType(braceType, ENUM_TYPE) + && formattingStyle == STYLE_MOZILLA) + { + isInLineBreak = true; + appendCurrentChar(); // don't attach + } + // don't attach to a preprocessor directive or '\' line + else if ((isImmediatelyPostPreprocessor + || (formattedLine.length() > 0 + && formattedLine[formattedLine.length() - 1] == '\\')) + && currentLineBeginsWithBrace) + { + isInLineBreak = true; + appendCurrentChar(); // don't attach + } + else if (isCharImmediatelyPostComment) + { + // TODO: attach brace to line-end comment + appendCurrentChar(); // don't attach + } + else if (isCharImmediatelyPostLineComment && !isBraceType(braceType, SINGLE_LINE_TYPE)) + { + appendCharInsideComments(); + } + else + { + // if a blank line precedes this don't attach + if (isEmptyLine(formattedLine)) + appendCurrentChar(); // don't attach + else + { + // if brace is broken or not an assignment + if (currentLineBeginsWithBrace + && !isBraceType(braceType, SINGLE_LINE_TYPE)) + { + appendSpacePad(); + appendCurrentChar(false); // OK to attach + // TODO: debug the following line + testForTimeToSplitFormattedLine(); // line length will have changed + + if (currentLineBeginsWithBrace + && (int) currentLineFirstBraceNum == charNum) + shouldBreakLineAtNextChar = true; + } + else + { + if (previousNonWSChar != '(') + { + // don't space pad C++11 uniform initialization + if (!isBraceType(braceType, INIT_TYPE)) + appendSpacePad(); + } + appendCurrentChar(); + } + } + } + } + else if (braceFormatMode == BREAK_MODE) + { + if (isWhiteSpace(peekNextChar()) && !isInVirginLine) + breakLine(); + else if (isBeforeAnyComment()) + { + // do not break unless comment is at line end + if (isBeforeAnyLineEndComment(charNum) && !currentLineBeginsWithBrace) + { + currentChar = ' '; // remove brace from current line + appendOpeningBrace = true; // append brace to following line + } + } + if (!isInLineBreak && previousNonWSChar != '(') + { + // don't space pad C++11 uniform initialization + if (!isBraceType(braceType, INIT_TYPE)) + appendSpacePad(); + } + appendCurrentChar(); + + if (currentLineBeginsWithBrace + && (int) currentLineFirstBraceNum == charNum + && !isBraceType(braceType, SINGLE_LINE_TYPE)) + shouldBreakLineAtNextChar = true; + } + else if (braceFormatMode == RUN_IN_MODE) + { + if (isWhiteSpace(peekNextChar()) && !isInVirginLine) + breakLine(); + else if (isBeforeAnyComment()) + { + // do not break unless comment is at line end + if (isBeforeAnyLineEndComment(charNum) && !currentLineBeginsWithBrace) + { + currentChar = ' '; // remove brace from current line + appendOpeningBrace = true; // append brace to following line + } + } + if (!isInLineBreak && previousNonWSChar != '(') + { + // don't space pad C++11 uniform initialization + if (!isBraceType(braceType, INIT_TYPE)) + appendSpacePad(); + } + appendCurrentChar(); + } + else if (braceFormatMode == NONE_MODE) + { + if (currentLineBeginsWithBrace + && charNum == (int) currentLineFirstBraceNum) + { + appendCurrentChar(); // don't attach + } + else + { + if (previousNonWSChar != '(') + { + // don't space pad C++11 uniform initialization + if (!isBraceType(braceType, INIT_TYPE)) + appendSpacePad(); + } + appendCurrentChar(false); // OK to attach + } + } + } + else // not the first opening brace + { + if (braceFormatMode == RUN_IN_MODE) + { + if (previousNonWSChar == '{' + && braceTypeStack->size() > 2 + && !isBraceType((*braceTypeStack)[braceTypeStack->size() - 2], + SINGLE_LINE_TYPE)) + formatArrayRunIn(); + } + else if (!isInLineBreak + && !isWhiteSpace(peekNextChar()) + && previousNonWSChar == '{' + && braceTypeStack->size() > 2 + && !isBraceType((*braceTypeStack)[braceTypeStack->size() - 2], + SINGLE_LINE_TYPE)) + formatArrayRunIn(); + + appendCurrentChar(); + } + } + else if (currentChar == '}') + { + if (attachClosingBraceMode) + { + if (isEmptyLine(formattedLine) // if a blank line precedes this + || isImmediatelyPostPreprocessor + || isCharImmediatelyPostLineComment + || isCharImmediatelyPostComment) + appendCurrentChar(); // don't attach + else + { + appendSpacePad(); + appendCurrentChar(false); // attach + } + } + else + { + // does this close the first opening brace in the array? + // must check if the block is still a single line because of anonymous statements + if (!isBraceType(braceType, INIT_TYPE) + && (!isBraceType(braceType, SINGLE_LINE_TYPE) + || formattedLine.find('{') == string::npos)) + breakLine(); + appendCurrentChar(); + } + + // if a declaration follows an enum definition, space pad + char peekedChar = peekNextChar(); + if (isLegalNameChar(peekedChar) + || peekedChar == '[') + appendSpaceAfter(); + } +} + +/** + * determine if a run-in can be attached. + * if it can insert the indents in formattedLine and reset the current line break. + */ +void ASFormatter::formatRunIn() +{ + assert(braceFormatMode == RUN_IN_MODE || braceFormatMode == NONE_MODE); + + // keep one line blocks returns true without indenting the run-in + if (formattingStyle != STYLE_PICO + && !isOkToBreakBlock(braceTypeStack->back())) + return; // true; + + // make sure the line begins with a brace + size_t lastText = formattedLine.find_last_not_of(" \t"); + if (lastText == string::npos || formattedLine[lastText] != '{') + return; // false; + + // make sure the brace is broken + if (formattedLine.find_first_not_of(" \t{") != string::npos) + return; // false; + + if (isBraceType(braceTypeStack->back(), NAMESPACE_TYPE)) + return; // false; + + bool extraIndent = false; + bool extraHalfIndent = false; + isInLineBreak = true; + + // cannot attach a class modifier without indent-classes + if (isCStyle() + && isCharPotentialHeader(currentLine, charNum) + && (isBraceType(braceTypeStack->back(), CLASS_TYPE) + || (isBraceType(braceTypeStack->back(), STRUCT_TYPE) + && isInIndentableStruct))) + { + if (findKeyword(currentLine, charNum, AS_PUBLIC) + || findKeyword(currentLine, charNum, AS_PRIVATE) + || findKeyword(currentLine, charNum, AS_PROTECTED)) + { + if (getModifierIndent()) + extraHalfIndent = true; + else if (!getClassIndent()) + return; // false; + } + else if (getClassIndent()) + extraIndent = true; + } + + // cannot attach a 'case' statement without indent-switches + if (!getSwitchIndent() + && isCharPotentialHeader(currentLine, charNum) + && (findKeyword(currentLine, charNum, AS_CASE) + || findKeyword(currentLine, charNum, AS_DEFAULT))) + return; // false; + + // extra indent for switch statements + if (getSwitchIndent() + && !preBraceHeaderStack->empty() + && preBraceHeaderStack->back() == &AS_SWITCH + && ((isLegalNameChar(currentChar) + && !findKeyword(currentLine, charNum, AS_CASE)))) + extraIndent = true; + + isInLineBreak = false; + // remove for extra whitespace + if (formattedLine.length() > lastText + 1 + && formattedLine.find_first_not_of(" \t", lastText + 1) == string::npos) + formattedLine.erase(lastText + 1); + + if (extraHalfIndent) + { + int indentLength_ = getIndentLength(); + runInIndentChars = indentLength_ / 2; + formattedLine.append(runInIndentChars - 1, ' '); + } + else if (getForceTabIndentation() && getIndentLength() != getTabLength()) + { + // insert the space indents + string indent; + int indentLength_ = getIndentLength(); + int tabLength_ = getTabLength(); + indent.append(indentLength_, ' '); + if (extraIndent) + indent.append(indentLength_, ' '); + // replace spaces indents with tab indents + size_t tabCount = indent.length() / tabLength_; // truncate extra spaces + indent.replace(0U, tabCount * tabLength_, tabCount, '\t'); + runInIndentChars = indentLength_; + if (indent[0] == ' ') // allow for brace + indent.erase(0, 1); + formattedLine.append(indent); + } + else if (getIndentString() == "\t") + { + appendChar('\t', false); + runInIndentChars = 2; // one for { and one for tab + if (extraIndent) + { + appendChar('\t', false); + runInIndentChars++; + } + } + else // spaces + { + int indentLength_ = getIndentLength(); + formattedLine.append(indentLength_ - 1, ' '); + runInIndentChars = indentLength_; + if (extraIndent) + { + formattedLine.append(indentLength_, ' '); + runInIndentChars += indentLength_; + } + } + isInBraceRunIn = true; +} + +/** + * remove whitespace and add indentation for an array run-in. + */ +void ASFormatter::formatArrayRunIn() +{ + assert(isBraceType(braceTypeStack->back(), ARRAY_TYPE)); + + // make sure the brace is broken + if (formattedLine.find_first_not_of(" \t{") != string::npos) + return; + + size_t lastText = formattedLine.find_last_not_of(" \t"); + if (lastText == string::npos || formattedLine[lastText] != '{') + return; + + // check for extra whitespace + if (formattedLine.length() > lastText + 1 + && formattedLine.find_first_not_of(" \t", lastText + 1) == string::npos) + formattedLine.erase(lastText + 1); + + if (getIndentString() == "\t") + { + appendChar('\t', false); + runInIndentChars = 2; // one for { and one for tab + } + else + { + int indent = getIndentLength(); + formattedLine.append(indent - 1, ' '); + runInIndentChars = indent; + } + isInBraceRunIn = true; + isInLineBreak = false; +} + +/** + * delete a braceTypeStack vector object + * BraceTypeStack did not work with the DeleteContainer template + */ +void ASFormatter::deleteContainer(vector<BraceType>*& container) +{ + if (container != nullptr) + { + container->clear(); + delete (container); + container = nullptr; + } +} + +/** + * delete a vector object + * T is the type of vector + * used for all vectors except braceTypeStack + */ +template<typename T> +void ASFormatter::deleteContainer(T& container) +{ + if (container != nullptr) + { + container->clear(); + delete (container); + container = nullptr; + } +} + +/** + * initialize a braceType vector object + * braceType did not work with the DeleteContainer template + */ +void ASFormatter::initContainer(vector<BraceType>*& container, vector<BraceType>* value) +{ + if (container != nullptr) + deleteContainer(container); + container = value; +} + +/** + * initialize a vector object + * T is the type of vector + * used for all vectors except braceTypeStack + */ +template<typename T> +void ASFormatter::initContainer(T& container, T value) +{ + // since the ASFormatter object is never deleted, + // the existing vectors must be deleted before creating new ones + if (container != nullptr) + deleteContainer(container); + container = value; +} + +/** + * convert a tab to spaces. + * charNum points to the current character to convert to spaces. + * tabIncrementIn is the increment that must be added for tab indent characters + * to get the correct column for the current tab. + * replaces the tab in currentLine with the required number of spaces. + * replaces the value of currentChar. + */ +void ASFormatter::convertTabToSpaces() +{ + assert(currentChar == '\t'); + + // do NOT replace if in quotes + if (isInQuote || isInQuoteContinuation) + return; + + size_t tabSize = getTabLength(); + size_t numSpaces = tabSize - ((tabIncrementIn + charNum) % tabSize); + currentLine.replace(charNum, 1, numSpaces, ' '); + currentChar = currentLine[charNum]; +} + +/** +* is it ok to break this block? +*/ +bool ASFormatter::isOkToBreakBlock(BraceType braceType) const +{ + // Actually, there should not be an ARRAY_TYPE brace here. + // But this will avoid breaking a one line block when there is. + // Otherwise they will be formatted differently on consecutive runs. + if (isBraceType(braceType, ARRAY_TYPE) + && isBraceType(braceType, SINGLE_LINE_TYPE)) + return false; + if (isBraceType(braceType, COMMAND_TYPE) + && isBraceType(braceType, EMPTY_BLOCK_TYPE)) + return false; + if (!isBraceType(braceType, SINGLE_LINE_TYPE) + || isBraceType(braceType, BREAK_BLOCK_TYPE) + || shouldBreakOneLineBlocks) + return true; + return false; +} + +/** +* check if a sharp header is a paren or non-paren header +*/ +bool ASFormatter::isSharpStyleWithParen(const string* header) const +{ + return (isSharpStyle() && peekNextChar() == '(' + && (header == &AS_CATCH + || header == &AS_DELEGATE)); +} + +/** + * Check for a following header when a comment is reached. + * firstLine must contain the start of the comment. + * return value is a pointer to the header or nullptr. + */ +const string* ASFormatter::checkForHeaderFollowingComment(const string& firstLine) const +{ + assert(isInComment || isInLineComment); + assert(shouldBreakElseIfs || shouldBreakBlocks || isInSwitchStatement()); + // look ahead to find the next non-comment text + bool endOnEmptyLine = (currentHeader == nullptr); + if (isInSwitchStatement()) + endOnEmptyLine = false; + string nextText = peekNextText(firstLine, endOnEmptyLine); + + if (nextText.length() == 0 || !isCharPotentialHeader(nextText, 0)) + return nullptr; + + return ASBase::findHeader(nextText, 0, headers); +} + +/** + * process preprocessor statements. + * charNum should be the index of the #. + * + * delete braceTypeStack entries added by #if if a #else is found. + * prevents double entries in the braceTypeStack. + */ +void ASFormatter::processPreprocessor() +{ + assert(currentChar == '#'); + + const size_t preproc = currentLine.find_first_not_of(" \t", charNum + 1); + + if (preproc == string::npos) + return; + + if (currentLine.compare(preproc, 2, "if") == 0) + { + preprocBraceTypeStackSize = braceTypeStack->size(); + } + else if (currentLine.compare(preproc, 4, "else") == 0) + { + // delete stack entries added in #if + // should be replaced by #else + if (preprocBraceTypeStackSize > 0) + { + int addedPreproc = braceTypeStack->size() - preprocBraceTypeStackSize; + for (int i = 0; i < addedPreproc; i++) + braceTypeStack->pop_back(); + } + } +} + +/** + * determine if the next line starts a comment + * and a header follows the comment or comments. + */ +bool ASFormatter::commentAndHeaderFollows() +{ + // called ONLY IF shouldDeleteEmptyLines and shouldBreakBlocks are TRUE. + assert(shouldDeleteEmptyLines && shouldBreakBlocks); + + // is the next line a comment + auto stream = make_shared<ASPeekStream>(sourceIterator); + if (!stream->hasMoreLines()) + return false; + string nextLine_ = stream->peekNextLine(); + size_t firstChar = nextLine_.find_first_not_of(" \t"); + if (firstChar == string::npos + || !(nextLine_.compare(firstChar, 2, "//") == 0 + || nextLine_.compare(firstChar, 2, "/*") == 0)) + return false; + + // find the next non-comment text, and reset + string nextText = peekNextText(nextLine_, false, stream); + if (nextText.length() == 0 || !isCharPotentialHeader(nextText, 0)) + return false; + + const string* newHeader = ASBase::findHeader(nextText, 0, headers); + + if (newHeader == nullptr) + return false; + + // if a closing header, reset break unless break is requested + if (isClosingHeader(newHeader) && !shouldBreakClosingHeaderBlocks) + { + isAppendPostBlockEmptyLineRequested = false; + return false; + } + + return true; +} + +/** + * determine if a brace should be attached or broken + * uses braces in the braceTypeStack + * the last brace in the braceTypeStack is the one being formatted + * returns true if the brace should be broken + */ +bool ASFormatter::isCurrentBraceBroken() const +{ + assert(braceTypeStack->size() > 1); + + bool breakBrace = false; + size_t stackEnd = braceTypeStack->size() - 1; + + // check brace modifiers + if (shouldAttachExternC + && isBraceType((*braceTypeStack)[stackEnd], EXTERN_TYPE)) + { + return false; + } + if (shouldAttachNamespace + && isBraceType((*braceTypeStack)[stackEnd], NAMESPACE_TYPE)) + { + return false; + } + if (shouldAttachClass + && (isBraceType((*braceTypeStack)[stackEnd], CLASS_TYPE) + || isBraceType((*braceTypeStack)[stackEnd], INTERFACE_TYPE))) + { + return false; + } + if (shouldAttachInline + && isCStyle() // for C++ only + && braceFormatMode != RUN_IN_MODE + && !(currentLineBeginsWithBrace && peekNextChar() == '/') + && isBraceType((*braceTypeStack)[stackEnd], COMMAND_TYPE)) + { + size_t i; + for (i = 1; i < braceTypeStack->size(); i++) + if (isBraceType((*braceTypeStack)[i], CLASS_TYPE) + || isBraceType((*braceTypeStack)[i], STRUCT_TYPE)) + return false; + } + + // check braces + if (isBraceType((*braceTypeStack)[stackEnd], EXTERN_TYPE)) + { + if (currentLineBeginsWithBrace + || braceFormatMode == RUN_IN_MODE) + breakBrace = true; + } + else if (braceFormatMode == NONE_MODE) + { + if (currentLineBeginsWithBrace + && (int) currentLineFirstBraceNum == charNum) + breakBrace = true; + } + else if (braceFormatMode == BREAK_MODE || braceFormatMode == RUN_IN_MODE) + { + breakBrace = true; + } + else if (braceFormatMode == LINUX_MODE) + { + // break a namespace if NOT stroustrup or mozilla + if (isBraceType((*braceTypeStack)[stackEnd], NAMESPACE_TYPE)) + { + if (formattingStyle != STYLE_STROUSTRUP + && formattingStyle != STYLE_MOZILLA) + breakBrace = true; + } + // break a class or interface if NOT stroustrup + else if (isBraceType((*braceTypeStack)[stackEnd], CLASS_TYPE) + || isBraceType((*braceTypeStack)[stackEnd], INTERFACE_TYPE)) + { + if (formattingStyle != STYLE_STROUSTRUP) + breakBrace = true; + } + // break a struct if mozilla - an enum is processed as an array brace + else if (isBraceType((*braceTypeStack)[stackEnd], STRUCT_TYPE)) + { + if (formattingStyle == STYLE_MOZILLA) + breakBrace = true; + } + // break the first brace if a function + else if (isBraceType((*braceTypeStack)[stackEnd], COMMAND_TYPE)) + { + if (stackEnd == 1) + { + breakBrace = true; + } + else if (stackEnd > 1) + { + // break the first brace after these if a function + if (isBraceType((*braceTypeStack)[stackEnd - 1], NAMESPACE_TYPE) + || isBraceType((*braceTypeStack)[stackEnd - 1], CLASS_TYPE) + || isBraceType((*braceTypeStack)[stackEnd - 1], ARRAY_TYPE) + || isBraceType((*braceTypeStack)[stackEnd - 1], STRUCT_TYPE) + || isBraceType((*braceTypeStack)[stackEnd - 1], EXTERN_TYPE)) + { + breakBrace = true; + } + } + } + } + return breakBrace; +} + +/** + * format comment body + * the calling function should have a continue statement after calling this method + */ +void ASFormatter::formatCommentBody() +{ + assert(isInComment); + + // append the comment + while (charNum < (int) currentLine.length()) + { + currentChar = currentLine[charNum]; + if (isSequenceReached("*/")) + { + formatCommentCloser(); + break; + } + if (currentChar == '\t' && shouldConvertTabs) + convertTabToSpaces(); + appendCurrentChar(); + ++charNum; + } + if (shouldStripCommentPrefix) + stripCommentPrefix(); +} + +/** + * format a comment opener + * the comment opener will be appended to the current formattedLine or a new formattedLine as necessary + * the calling function should have a continue statement after calling this method + */ +void ASFormatter::formatCommentOpener() +{ + assert(isSequenceReached("/*")); + + isInComment = isInCommentStartLine = true; + isImmediatelyPostLineComment = false; + if (previousNonWSChar == '}') + resetEndOfStatement(); + + // Check for a following header. + // For speed do not check multiple comment lines more than once. + // For speed do not check shouldBreakBlocks if previous line is empty, a comment, or a '{'. + const string* followingHeader = nullptr; + if ((doesLineStartComment + && !isImmediatelyPostCommentOnly + && isBraceType(braceTypeStack->back(), COMMAND_TYPE)) + && (shouldBreakElseIfs + || isInSwitchStatement() + || (shouldBreakBlocks + && !isImmediatelyPostEmptyLine + && previousCommandChar != '{'))) + followingHeader = checkForHeaderFollowingComment(currentLine.substr(charNum)); + + if (spacePadNum != 0 && !isInLineBreak) + adjustComments(); + formattedLineCommentNum = formattedLine.length(); + + // must be done BEFORE appendSequence + if (previousCommandChar == '{' + && !isImmediatelyPostComment + && !isImmediatelyPostLineComment) + { + if (isBraceType(braceTypeStack->back(), NAMESPACE_TYPE)) + { + // namespace run-in is always broken. + isInLineBreak = true; + } + else if (braceFormatMode == NONE_MODE) + { + // should a run-in statement be attached? + if (currentLineBeginsWithBrace) + formatRunIn(); + } + else if (braceFormatMode == ATTACH_MODE) + { + // if the brace was not attached? + if (formattedLine.length() > 0 && formattedLine[0] == '{' + && !isBraceType(braceTypeStack->back(), SINGLE_LINE_TYPE)) + isInLineBreak = true; + } + else if (braceFormatMode == RUN_IN_MODE) + { + // should a run-in statement be attached? + if (formattedLine.length() > 0 && formattedLine[0] == '{') + formatRunIn(); + } + } + else if (!doesLineStartComment) + noTrimCommentContinuation = true; + + // ASBeautifier needs to know the following statements + if (shouldBreakElseIfs && followingHeader == &AS_ELSE) + elseHeaderFollowsComments = true; + if (followingHeader == &AS_CASE || followingHeader == &AS_DEFAULT) + caseHeaderFollowsComments = true; + + // appendSequence will write the previous line + appendSequence(AS_OPEN_COMMENT); + goForward(1); + + // must be done AFTER appendSequence + + // Break before the comment if a header follows the line comment. + // But not break if previous line is empty, a comment, or a '{'. + if (shouldBreakBlocks + && followingHeader != nullptr + && !isImmediatelyPostEmptyLine + && previousCommandChar != '{') + { + if (isClosingHeader(followingHeader)) + { + if (!shouldBreakClosingHeaderBlocks) + isPrependPostBlockEmptyLineRequested = false; + } + // if an opening header, break before the comment + else + isPrependPostBlockEmptyLineRequested = true; + } + + if (previousCommandChar == '}') + currentHeader = nullptr; +} + +/** + * format a comment closer + * the comment closer will be appended to the current formattedLine + */ +void ASFormatter::formatCommentCloser() +{ + assert(isSequenceReached("*/")); + isInComment = false; + noTrimCommentContinuation = false; + isImmediatelyPostComment = true; + appendSequence(AS_CLOSE_COMMENT); + goForward(1); + if (doesLineStartComment + && (currentLine.find_first_not_of(" \t", charNum + 1) == string::npos)) + lineEndsInCommentOnly = true; + if (peekNextChar() == '}' + && previousCommandChar != ';' + && !isBraceType(braceTypeStack->back(), ARRAY_TYPE) + && !isInPreprocessor + && isOkToBreakBlock(braceTypeStack->back())) + { + isInLineBreak = true; + shouldBreakLineAtNextChar = true; + } +} + +/** + * format a line comment body + * the calling function should have a continue statement after calling this method + */ +void ASFormatter::formatLineCommentBody() +{ + assert(isInLineComment); + + // append the comment + while (charNum < (int) currentLine.length()) +// && !isLineReady // commented out in release 2.04, unnecessary + { + currentChar = currentLine[charNum]; + if (currentChar == '\t' && shouldConvertTabs) + convertTabToSpaces(); + appendCurrentChar(); + ++charNum; + } + + // explicitly break a line when a line comment's end is found. + if (charNum == (int) currentLine.length()) + { + isInLineBreak = true; + isInLineComment = false; + isImmediatelyPostLineComment = true; + currentChar = 0; //make sure it is a neutral char. + } +} + +/** + * format a line comment opener + * the line comment opener will be appended to the current formattedLine or a new formattedLine as necessary + * the calling function should have a continue statement after calling this method + */ +void ASFormatter::formatLineCommentOpener() +{ + assert(isSequenceReached("//")); + + if ((int) currentLine.length() > charNum + 2 + && currentLine[charNum + 2] == '\xf2') // check for windows line marker + isAppendPostBlockEmptyLineRequested = false; + + isInLineComment = true; + isCharImmediatelyPostComment = false; + if (previousNonWSChar == '}') + resetEndOfStatement(); + + // Check for a following header. + // For speed do not check multiple comment lines more than once. + // For speed do not check shouldBreakBlocks if previous line is empty, a comment, or a '{'. + const string* followingHeader = nullptr; + if ((lineIsLineCommentOnly + && !isImmediatelyPostCommentOnly + && isBraceType(braceTypeStack->back(), COMMAND_TYPE)) + && (shouldBreakElseIfs + || isInSwitchStatement() + || (shouldBreakBlocks + && !isImmediatelyPostEmptyLine + && previousCommandChar != '{'))) + followingHeader = checkForHeaderFollowingComment(currentLine.substr(charNum)); + + // do not indent if in column 1 or 2 + // or in a namespace before the opening brace + if ((!shouldIndentCol1Comments && !lineCommentNoIndent) + || foundNamespaceHeader) + { + if (charNum == 0) + lineCommentNoIndent = true; + else if (charNum == 1 && currentLine[0] == ' ') + lineCommentNoIndent = true; + } + // move comment if spaces were added or deleted + if (!lineCommentNoIndent && spacePadNum != 0 && !isInLineBreak) + adjustComments(); + formattedLineCommentNum = formattedLine.length(); + + // must be done BEFORE appendSequence + // check for run-in statement + if (previousCommandChar == '{' + && !isImmediatelyPostComment + && !isImmediatelyPostLineComment) + { + if (braceFormatMode == NONE_MODE) + { + if (currentLineBeginsWithBrace) + formatRunIn(); + } + else if (braceFormatMode == RUN_IN_MODE) + { + if (!lineCommentNoIndent) + formatRunIn(); + else + isInLineBreak = true; + } + else if (braceFormatMode == BREAK_MODE) + { + if (formattedLine.length() > 0 && formattedLine[0] == '{') + isInLineBreak = true; + } + else + { + if (currentLineBeginsWithBrace) + isInLineBreak = true; + } + } + + // ASBeautifier needs to know the following statements + if (shouldBreakElseIfs && followingHeader == &AS_ELSE) + elseHeaderFollowsComments = true; + if (followingHeader == &AS_CASE || followingHeader == &AS_DEFAULT) + caseHeaderFollowsComments = true; + + // appendSequence will write the previous line + appendSequence(AS_OPEN_LINE_COMMENT); + goForward(1); + + // must be done AFTER appendSequence + + // Break before the comment if a header follows the line comment. + // But do not break if previous line is empty, a comment, or a '{'. + if (shouldBreakBlocks + && followingHeader != nullptr + && !isImmediatelyPostEmptyLine + && previousCommandChar != '{') + { + if (isClosingHeader(followingHeader)) + { + if (!shouldBreakClosingHeaderBlocks) + isPrependPostBlockEmptyLineRequested = false; + } + // if an opening header, break before the comment + else + isPrependPostBlockEmptyLineRequested = true; + } + + if (previousCommandChar == '}') + currentHeader = nullptr; + + // if tabbed input don't convert the immediately following tabs to spaces + if (getIndentString() == "\t" && lineCommentNoIndent) + { + while (charNum + 1 < (int) currentLine.length() + && currentLine[charNum + 1] == '\t') + { + currentChar = currentLine[++charNum]; + appendCurrentChar(); + } + } + + // explicitly break a line when a line comment's end is found. + if (charNum + 1 == (int) currentLine.length()) + { + isInLineBreak = true; + isInLineComment = false; + isImmediatelyPostLineComment = true; + currentChar = 0; //make sure it is a neutral char. + } +} + +/** + * format quote body + * the calling function should have a continue statement after calling this method + */ +void ASFormatter::formatQuoteBody() +{ + assert(isInQuote); + + if (isSpecialChar) + { + isSpecialChar = false; + } + else if (currentChar == '\\' && !isInVerbatimQuote) + { + if (peekNextChar() == ' ') // is this '\' at end of line + haveLineContinuationChar = true; + else + isSpecialChar = true; + } + else if (isInVerbatimQuote && currentChar == '"') + { + if (isCStyle()) + { + string delim = ')' + verbatimDelimiter; + int delimStart = charNum - delim.length(); + if (delimStart > 0 && currentLine.substr(delimStart, delim.length()) == delim) + { + isInQuote = false; + isInVerbatimQuote = false; + } + } + else if (isSharpStyle()) + { + if ((int) currentLine.length() > charNum + 1 + && currentLine[charNum + 1] == '"') // check consecutive quotes + { + appendSequence("\"\""); + goForward(1); + return; + } + isInQuote = false; + isInVerbatimQuote = false; + } + } + else if (quoteChar == currentChar) + { + isInQuote = false; + } + + appendCurrentChar(); + + // append the text to the ending quoteChar or an escape sequence + // tabs in quotes are NOT changed by convert-tabs + if (isInQuote && currentChar != '\\') + { + while (charNum + 1 < (int) currentLine.length() + && currentLine[charNum + 1] != quoteChar + && currentLine[charNum + 1] != '\\') + { + currentChar = currentLine[++charNum]; + appendCurrentChar(); + } + } + if (charNum + 1 >= (int) currentLine.length() + && currentChar != '\\' + && !isInVerbatimQuote) + isInQuote = false; // missing closing quote +} + +/** + * format a quote opener + * the quote opener will be appended to the current formattedLine or a new formattedLine as necessary + * the calling function should have a continue statement after calling this method + */ +void ASFormatter::formatQuoteOpener() +{ + assert(currentChar == '"' + || (currentChar == '\'' && !isDigitSeparator(currentLine, charNum))); + + isInQuote = true; + quoteChar = currentChar; + if (isCStyle() && previousChar == 'R') + { + int parenPos = currentLine.find('(', charNum); + if (parenPos != -1) + { + isInVerbatimQuote = true; + verbatimDelimiter = currentLine.substr(charNum + 1, parenPos - charNum - 1); + } + } + else if (isSharpStyle() && previousChar == '@') + isInVerbatimQuote = true; + + // a quote following a brace is an array + if (previousCommandChar == '{' + && !isImmediatelyPostComment + && !isImmediatelyPostLineComment + && isNonInStatementArray + && !isBraceType(braceTypeStack->back(), SINGLE_LINE_TYPE) + && !isWhiteSpace(peekNextChar())) + { + if (braceFormatMode == NONE_MODE) + { + if (currentLineBeginsWithBrace) + formatRunIn(); + } + else if (braceFormatMode == RUN_IN_MODE) + { + formatRunIn(); + } + else if (braceFormatMode == BREAK_MODE) + { + if (formattedLine.length() > 0 && formattedLine[0] == '{') + isInLineBreak = true; + } + else + { + if (currentLineBeginsWithBrace) + isInLineBreak = true; + } + } + previousCommandChar = ' '; + appendCurrentChar(); +} + +/** + * get the next line comment adjustment that results from breaking a closing brace. + * the brace must be on the same line as the closing header. + * i.e "} else" changed to "} <NL> else". + */ +int ASFormatter::getNextLineCommentAdjustment() +{ + assert(foundClosingHeader && previousNonWSChar == '}'); + if (charNum < 1) // "else" is in column 1 + return 0; + size_t lastBrace = currentLine.rfind('}', charNum - 1); + if (lastBrace != string::npos) + return (lastBrace - charNum); // return a negative number + return 0; +} + +// for console build only +LineEndFormat ASFormatter::getLineEndFormat() const +{ + return lineEnd; +} + +/** + * get the current line comment adjustment that results from attaching + * a closing header to a closing brace. + * the brace must be on the line previous to the closing header. + * the adjustment is 2 chars, one for the brace and one for the space. + * i.e "} <NL> else" changed to "} else". + */ +int ASFormatter::getCurrentLineCommentAdjustment() +{ + assert(foundClosingHeader && previousNonWSChar == '}'); + if (charNum < 1) + return 2; + size_t lastBrace = currentLine.rfind('}', charNum - 1); + if (lastBrace == string::npos) + return 2; + return 0; +} + +/** + * get the previous word on a line + * the argument 'currPos' must point to the current position. + * + * @return is the previous word or an empty string if none found. + */ +string ASFormatter::getPreviousWord(const string& line, int currPos) const +{ + // get the last legal word (may be a number) + if (currPos == 0) + return string(); + + size_t end = line.find_last_not_of(" \t", currPos - 1); + if (end == string::npos || !isLegalNameChar(line[end])) + return string(); + + int start; // start of the previous word + for (start = end; start > -1; start--) + { + if (!isLegalNameChar(line[start]) || line[start] == '.') + break; + } + start++; + + return (line.substr(start, end - start + 1)); +} + +/** + * check if a line break is needed when a closing brace + * is followed by a closing header. + * the break depends on the braceFormatMode and other factors. + */ +void ASFormatter::isLineBreakBeforeClosingHeader() +{ + assert(foundClosingHeader && previousNonWSChar == '}'); + + if (currentHeader == &AS_WHILE && shouldAttachClosingWhile) + { + appendClosingHeader(); + return; + } + + if (braceFormatMode == BREAK_MODE + || braceFormatMode == RUN_IN_MODE + || attachClosingBraceMode) + { + isInLineBreak = true; + } + else if (braceFormatMode == NONE_MODE) + { + if (shouldBreakClosingHeaderBraces + || getBraceIndent() || getBlockIndent()) + { + isInLineBreak = true; + } + else + { + appendSpacePad(); + // is closing brace broken? + size_t i = currentLine.find_first_not_of(" \t"); + if (i != string::npos && currentLine[i] == '}') + isInLineBreak = false; + + if (shouldBreakBlocks) + isAppendPostBlockEmptyLineRequested = false; + } + } + // braceFormatMode == ATTACH_MODE, LINUX_MODE + else + { + if (shouldBreakClosingHeaderBraces + || getBraceIndent() || getBlockIndent()) + { + isInLineBreak = true; + } + else + { + appendClosingHeader(); + if (shouldBreakBlocks) + isAppendPostBlockEmptyLineRequested = false; + } + } +} + +/** + * Append a closing header to the previous closing brace, if possible + */ +void ASFormatter::appendClosingHeader() +{ + // if a blank line does not precede this + // or last line is not a one line block, attach header + bool previousLineIsEmpty = isEmptyLine(formattedLine); + int previousLineIsOneLineBlock = 0; + size_t firstBrace = findNextChar(formattedLine, '{'); + if (firstBrace != string::npos) + previousLineIsOneLineBlock = isOneLineBlockReached(formattedLine, firstBrace); + if (!previousLineIsEmpty + && previousLineIsOneLineBlock == 0) + { + isInLineBreak = false; + appendSpacePad(); + spacePadNum = 0; // don't count as comment padding + } +} + +/** + * Add braces to a single line statement following a header. + * braces are not added if the proper conditions are not met. + * braces are added to the currentLine. + */ +bool ASFormatter::addBracesToStatement() +{ + assert(isImmediatelyPostHeader); + + if (currentHeader != &AS_IF + && currentHeader != &AS_ELSE + && currentHeader != &AS_FOR + && currentHeader != &AS_WHILE + && currentHeader != &AS_DO + && currentHeader != &AS_FOREACH + && currentHeader != &AS_QFOREACH + && currentHeader != &AS_QFOREVER + && currentHeader != &AS_FOREVER) + return false; + + if (currentHeader == &AS_WHILE && foundClosingHeader) // do-while + return false; + + // do not brace an empty statement + if (currentChar == ';') + return false; + + // do not add if a header follows + if (isCharPotentialHeader(currentLine, charNum)) + if (findHeader(headers) != nullptr) + return false; + + // find the next semi-colon + size_t nextSemiColon = charNum; + if (currentChar != ';') + nextSemiColon = findNextChar(currentLine, ';', charNum + 1); + if (nextSemiColon == string::npos) + return false; + + // add closing brace before changing the line length + if (nextSemiColon == currentLine.length() - 1) + currentLine.append(" }"); + else + currentLine.insert(nextSemiColon + 1, " }"); + // add opening brace + currentLine.insert(charNum, "{ "); + assert(computeChecksumIn("{}")); + currentChar = '{'; + if ((int) currentLine.find_first_not_of(" \t") == charNum) + currentLineBeginsWithBrace = true; + // remove extra spaces + if (!shouldAddOneLineBraces) + { + size_t lastText = formattedLine.find_last_not_of(" \t"); + if ((formattedLine.length() - 1) - lastText > 1) + formattedLine.erase(lastText + 1); + } + return true; +} + +/** + * Remove braces from a single line statement following a header. + * braces are not removed if the proper conditions are not met. + * The first brace is replaced by a space. + */ +bool ASFormatter::removeBracesFromStatement() +{ + assert(isImmediatelyPostHeader); + assert(currentChar == '{'); + + if (currentHeader != &AS_IF + && currentHeader != &AS_ELSE + && currentHeader != &AS_FOR + && currentHeader != &AS_WHILE + && currentHeader != &AS_FOREACH) + return false; + + if (currentHeader == &AS_WHILE && foundClosingHeader) // do-while + return false; + + bool isFirstLine = true; + string nextLine_; + // leave nextLine_ empty if end of line comment follows + if (!isBeforeAnyLineEndComment(charNum) || currentLineBeginsWithBrace) + nextLine_ = currentLine.substr(charNum + 1); + size_t nextChar = 0; + + // find the first non-blank text + ASPeekStream stream(sourceIterator); + while (stream.hasMoreLines() || isFirstLine) + { + if (isFirstLine) + isFirstLine = false; + else + { + nextLine_ = stream.peekNextLine(); + nextChar = 0; + } + + nextChar = nextLine_.find_first_not_of(" \t", nextChar); + if (nextChar != string::npos) + break; + } + + // don't remove if comments or a header follow the brace + if ((nextLine_.compare(nextChar, 2, "/*") == 0) + || (nextLine_.compare(nextChar, 2, "//") == 0) + || (isCharPotentialHeader(nextLine_, nextChar) + && ASBase::findHeader(nextLine_, nextChar, headers) != nullptr)) + return false; + + // find the next semi-colon + size_t nextSemiColon = nextChar; + if (nextLine_[nextChar] != ';') + nextSemiColon = findNextChar(nextLine_, ';', nextChar + 1); + if (nextSemiColon == string::npos) + return false; + + // find the closing brace + isFirstLine = true; + nextChar = nextSemiColon + 1; + while (stream.hasMoreLines() || isFirstLine) + { + if (isFirstLine) + isFirstLine = false; + else + { + nextLine_ = stream.peekNextLine(); + nextChar = 0; + } + nextChar = nextLine_.find_first_not_of(" \t", nextChar); + if (nextChar != string::npos) + break; + } + if (nextLine_.length() == 0 || nextLine_[nextChar] != '}') + return false; + + // remove opening brace + currentLine[charNum] = currentChar = ' '; + assert(adjustChecksumIn(-'{')); + return true; +} + +/** + * Find the next character that is not in quotes or a comment. + * + * @param line the line to be searched. + * @param searchChar the char to find. + * @param searchStart the start position on the line (default is 0). + * @return the position on the line or string::npos if not found. + */ +size_t ASFormatter::findNextChar(const string& line, char searchChar, int searchStart /*0*/) const +{ + // find the next searchChar + size_t i; + for (i = searchStart; i < line.length(); i++) + { + if (line.compare(i, 2, "//") == 0) + return string::npos; + if (line.compare(i, 2, "/*") == 0) + { + size_t endComment = line.find("*/", i + 2); + if (endComment == string::npos) + return string::npos; + i = endComment + 2; + if (i >= line.length()) + return string::npos; + } + if (line[i] == '"' + || (line[i] == '\'' && !isDigitSeparator(line, i))) + { + char quote = line[i]; + while (i < line.length()) + { + size_t endQuote = line.find(quote, i + 1); + if (endQuote == string::npos) + return string::npos; + i = endQuote; + if (line[endQuote - 1] != '\\') // check for '\"' + break; + if (line[endQuote - 2] == '\\') // check for '\\' + break; + } + } + + if (line[i] == searchChar) + break; + + // for now don't process C# 'delegate' braces + // do this last in case the search char is a '{' + if (line[i] == '{') + return string::npos; + } + if (i >= line.length()) // didn't find searchChar + return string::npos; + + return i; +} + +/** + * Look ahead in the file to see if a struct has access modifiers. + * + * @param firstLine a reference to the line to indent. + * @param index the current line index. + * @return true if the struct has access modifiers. + */ +bool ASFormatter::isStructAccessModified(const string& firstLine, size_t index) const +{ + assert(firstLine[index] == '{'); + assert(isCStyle()); + + bool isFirstLine = true; + size_t braceCount = 1; + string nextLine_ = firstLine.substr(index + 1); + ASPeekStream stream(sourceIterator); + + // find the first non-blank text, bypassing all comments and quotes. + bool isInComment_ = false; + bool isInQuote_ = false; + char quoteChar_ = ' '; + while (stream.hasMoreLines() || isFirstLine) + { + if (isFirstLine) + isFirstLine = false; + else + nextLine_ = stream.peekNextLine(); + // parse the line + for (size_t i = 0; i < nextLine_.length(); i++) + { + if (isWhiteSpace(nextLine_[i])) + continue; + if (nextLine_.compare(i, 2, "/*") == 0) + isInComment_ = true; + if (isInComment_) + { + if (nextLine_.compare(i, 2, "*/") == 0) + { + isInComment_ = false; + ++i; + } + continue; + } + if (nextLine_[i] == '\\') + { + ++i; + continue; + } + + if (isInQuote_) + { + if (nextLine_[i] == quoteChar_) + isInQuote_ = false; + continue; + } + + if (nextLine_[i] == '"' + || (nextLine_[i] == '\'' && !isDigitSeparator(nextLine_, i))) + { + isInQuote_ = true; + quoteChar_ = nextLine_[i]; + continue; + } + if (nextLine_.compare(i, 2, "//") == 0) + { + i = nextLine_.length(); + continue; + } + // handle braces + if (nextLine_[i] == '{') + ++braceCount; + if (nextLine_[i] == '}') + --braceCount; + if (braceCount == 0) + return false; + // check for access modifiers + if (isCharPotentialHeader(nextLine_, i)) + { + if (findKeyword(nextLine_, i, AS_PUBLIC) + || findKeyword(nextLine_, i, AS_PRIVATE) + || findKeyword(nextLine_, i, AS_PROTECTED)) + return true; + string name = getCurrentWord(nextLine_, i); + i += name.length() - 1; + } + } // end of for loop + } // end of while loop + + return false; +} + +/** +* Look ahead in the file to see if a preprocessor block is indentable. +* +* @param firstLine a reference to the line to indent. +* @param index the current line index. +* @return true if the block is indentable. +*/ +bool ASFormatter::isIndentablePreprocessorBlock(const string& firstLine, size_t index) +{ + assert(firstLine[index] == '#'); + + bool isFirstLine = true; + bool isInIndentableBlock = false; + bool blockContainsBraces = false; + bool blockContainsDefineContinuation = false; + bool isInClassConstructor = false; + bool isPotentialHeaderGuard = false; // ifndef is first preproc statement + bool isPotentialHeaderGuard2 = false; // define is within the first proproc + int numBlockIndents = 0; + int lineParenCount = 0; + string nextLine_ = firstLine.substr(index); + auto stream = make_shared<ASPeekStream>(sourceIterator); + + // find end of the block, bypassing all comments and quotes. + bool isInComment_ = false; + bool isInQuote_ = false; + char quoteChar_ = ' '; + while (stream->hasMoreLines() || isFirstLine) + { + if (isFirstLine) + isFirstLine = false; + else + nextLine_ = stream->peekNextLine(); + // parse the line + for (size_t i = 0; i < nextLine_.length(); i++) + { + if (isWhiteSpace(nextLine_[i])) + continue; + if (nextLine_.compare(i, 2, "/*") == 0) + isInComment_ = true; + if (isInComment_) + { + if (nextLine_.compare(i, 2, "*/") == 0) + { + isInComment_ = false; + ++i; + } + continue; + } + if (nextLine_[i] == '\\') + { + ++i; + continue; + } + if (isInQuote_) + { + if (nextLine_[i] == quoteChar_) + isInQuote_ = false; + continue; + } + + if (nextLine_[i] == '"' + || (nextLine_[i] == '\'' && !isDigitSeparator(nextLine_, i))) + { + isInQuote_ = true; + quoteChar_ = nextLine_[i]; + continue; + } + if (nextLine_.compare(i, 2, "//") == 0) + { + i = nextLine_.length(); + continue; + } + // handle preprocessor statement + if (nextLine_[i] == '#') + { + string preproc = ASBeautifier::extractPreprocessorStatement(nextLine_); + if (preproc.length() >= 2 && preproc.substr(0, 2) == "if") // #if, #ifdef, #ifndef + { + numBlockIndents += 1; + isInIndentableBlock = true; + // flag first preprocessor conditional for header include guard check + if (!processedFirstConditional) + { + processedFirstConditional = true; + isFirstPreprocConditional = true; + if (isNDefPreprocStatement(nextLine_, preproc)) + isPotentialHeaderGuard = true; + } + } + else if (preproc == "endif") + { + if (numBlockIndents > 0) + numBlockIndents -= 1; + // must exit BOTH loops + if (numBlockIndents == 0) + goto EndOfWhileLoop; + } + else if (preproc == "define") + { + if (nextLine_[nextLine_.length() - 1] == '\\') + blockContainsDefineContinuation = true; + // check for potential header include guards + else if (isPotentialHeaderGuard && numBlockIndents == 1) + isPotentialHeaderGuard2 = true; + } + i = nextLine_.length(); + continue; + } + // handle exceptions + if (nextLine_[i] == '{' || nextLine_[i] == '}') + blockContainsBraces = true; + else if (nextLine_[i] == '(') + ++lineParenCount; + else if (nextLine_[i] == ')') + --lineParenCount; + else if (nextLine_[i] == ':') + { + // check for '::' + if (nextLine_.length() > i && nextLine_[i + 1] == ':') + ++i; + else + isInClassConstructor = true; + } + // bypass unnecessary parsing - must exit BOTH loops + if (blockContainsBraces || isInClassConstructor || blockContainsDefineContinuation) + goto EndOfWhileLoop; + } // end of for loop, end of line + if (lineParenCount != 0) + break; + } // end of while loop +EndOfWhileLoop: + preprocBlockEnd = sourceIterator->tellg(); + if (preprocBlockEnd < 0) + preprocBlockEnd = sourceIterator->getStreamLength(); + if (blockContainsBraces + || isInClassConstructor + || blockContainsDefineContinuation + || lineParenCount != 0 + || numBlockIndents != 0) + isInIndentableBlock = false; + // find next executable instruction + // this WILL RESET the get pointer + string nextText = peekNextText("", false, stream); + // bypass header include guards + if (isFirstPreprocConditional) + { + isFirstPreprocConditional = false; + if (nextText.empty() && isPotentialHeaderGuard2) + { + isInIndentableBlock = false; + preprocBlockEnd = 0; + } + } + // this allows preprocessor blocks within this block to be indented + if (!isInIndentableBlock) + preprocBlockEnd = 0; + // peekReset() is done by previous peekNextText() + return isInIndentableBlock; +} + +bool ASFormatter::isNDefPreprocStatement(const string& nextLine_, const string& preproc) const +{ + if (preproc == "ifndef") + return true; + // check for '!defined' + if (preproc == "if") + { + size_t i = nextLine_.find('!'); + if (i == string::npos) + return false; + i = nextLine_.find_first_not_of(" \t", ++i); + if (i != string::npos && nextLine_.compare(i, 7, "defined") == 0) + return true; + } + return false; +} + +/** + * Check to see if this is an EXEC SQL statement. + * + * @param line a reference to the line to indent. + * @param index the current line index. + * @return true if the statement is EXEC SQL. + */ +bool ASFormatter::isExecSQL(const string& line, size_t index) const +{ + if (line[index] != 'e' && line[index] != 'E') // quick check to reject most + return false; + string word; + if (isCharPotentialHeader(line, index)) + word = getCurrentWord(line, index); + for (size_t i = 0; i < word.length(); i++) + word[i] = (char) toupper(word[i]); + if (word != "EXEC") + return false; + size_t index2 = index + word.length(); + index2 = line.find_first_not_of(" \t", index2); + if (index2 == string::npos) + return false; + word.erase(); + if (isCharPotentialHeader(line, index2)) + word = getCurrentWord(line, index2); + for (size_t i = 0; i < word.length(); i++) + word[i] = (char) toupper(word[i]); + if (word != "SQL") + return false; + return true; +} + +/** + * The continuation lines must be adjusted so the leading spaces + * is equivalent to the text on the opening line. + * + * Updates currentLine and charNum. + */ +void ASFormatter::trimContinuationLine() +{ + size_t len = currentLine.length(); + size_t tabSize = getTabLength(); + charNum = 0; + + if (leadingSpaces > 0 && len > 0) + { + size_t i; + size_t continuationIncrementIn = 0; + for (i = 0; (i < len) && (i + continuationIncrementIn < leadingSpaces); i++) + { + if (!isWhiteSpace(currentLine[i])) // don't delete any text + { + if (i < continuationIncrementIn) + leadingSpaces = i + tabIncrementIn; + continuationIncrementIn = tabIncrementIn; + break; + } + if (currentLine[i] == '\t') + continuationIncrementIn += tabSize - 1 - ((continuationIncrementIn + i) % tabSize); + } + + if ((int) continuationIncrementIn == tabIncrementIn) + charNum = i; + else + { + // build a new line with the equivalent leading chars + string newLine; + int leadingChars = 0; + if ((int) leadingSpaces > tabIncrementIn) + leadingChars = leadingSpaces - tabIncrementIn; + newLine.append(leadingChars, ' '); + newLine.append(currentLine, i, len - i); + currentLine = newLine; + charNum = leadingChars; + if (currentLine.length() == 0) + currentLine = string(" "); // a null is inserted if this is not done + } + if (i >= len) + charNum = 0; + } +} + +/** + * Determine if a header is a closing header + * + * @return true if the header is a closing header. + */ +bool ASFormatter::isClosingHeader(const string* header) const +{ + return (header == &AS_ELSE + || header == &AS_CATCH + || header == &AS_FINALLY); +} + +/** + * Determine if a * following a closing paren is immediately. + * after a cast. If so it is a deference and not a multiply. + * e.g. "(int*) *ptr" is a deference. + */ +bool ASFormatter::isImmediatelyPostCast() const +{ + assert(previousNonWSChar == ')' && currentChar == '*'); + // find preceding closing paren on currentLine or readyFormattedLine + string line; // currentLine or readyFormattedLine + size_t paren = currentLine.rfind(')', charNum); + if (paren != string::npos) + line = currentLine; + // if not on currentLine it must be on the previous line + else + { + line = readyFormattedLine; + paren = line.rfind(')'); + if (paren == string::npos) + return false; + } + if (paren == 0) + return false; + + // find character preceding the closing paren + size_t lastChar = line.find_last_not_of(" \t", paren - 1); + if (lastChar == string::npos) + return false; + // check for pointer cast + if (line[lastChar] == '*') + return true; + return false; +} + +/** + * Determine if a < is a template definition or instantiation. + * Sets the class variables isInTemplate and templateDepth. + */ +void ASFormatter::checkIfTemplateOpener() +{ + assert(!isInTemplate && currentChar == '<'); + + // find first char after the '<' operators + size_t firstChar = currentLine.find_first_not_of("< \t", charNum); + if (firstChar == string::npos + || currentLine[firstChar] == '=') + { + // this is not a template -> leave... + isInTemplate = false; + return; + } + + bool isFirstLine = true; + int parenDepth_ = 0; + int maxTemplateDepth = 0; + templateDepth = 0; + string nextLine_ = currentLine.substr(charNum); + ASPeekStream stream(sourceIterator); + + // find the angle braces, bypassing all comments and quotes. + bool isInComment_ = false; + bool isInQuote_ = false; + char quoteChar_ = ' '; + while (stream.hasMoreLines() || isFirstLine) + { + if (isFirstLine) + isFirstLine = false; + else + nextLine_ = stream.peekNextLine(); + // parse the line + for (size_t i = 0; i < nextLine_.length(); i++) + { + char currentChar_ = nextLine_[i]; + if (isWhiteSpace(currentChar_)) + continue; + if (nextLine_.compare(i, 2, "/*") == 0) + isInComment_ = true; + if (isInComment_) + { + if (nextLine_.compare(i, 2, "*/") == 0) + { + isInComment_ = false; + ++i; + } + continue; + } + if (currentChar_ == '\\') + { + ++i; + continue; + } + + if (isInQuote_) + { + if (currentChar_ == quoteChar_) + isInQuote_ = false; + continue; + } + + if (currentChar_ == '"' + || (currentChar_ == '\'' && !isDigitSeparator(nextLine_, i))) + { + isInQuote_ = true; + quoteChar_ = currentChar_; + continue; + } + if (nextLine_.compare(i, 2, "//") == 0) + { + i = nextLine_.length(); + continue; + } + + // not in a comment or quote + if (currentChar_ == '<') + { + ++templateDepth; + ++maxTemplateDepth; + continue; + } + else if (currentChar_ == '>') + { + --templateDepth; + if (templateDepth == 0) + { + if (parenDepth_ == 0) + { + // this is a template! + isInTemplate = true; + templateDepth = maxTemplateDepth; + } + return; + } + continue; + } + else if (currentChar_ == '(' || currentChar_ == ')') + { + if (currentChar_ == '(') + ++parenDepth_; + else + --parenDepth_; + if (parenDepth_ >= 0) + continue; + // this is not a template -> leave... + isInTemplate = false; + templateDepth = 0; + return; + } + else if (nextLine_.compare(i, 2, AS_AND) == 0 + || nextLine_.compare(i, 2, AS_OR) == 0) + { + // this is not a template -> leave... + isInTemplate = false; + templateDepth = 0; + return; + } + else if (currentChar_ == ',' // comma, e.g. A<int, char> + || currentChar_ == '&' // reference, e.g. A<int&> + || currentChar_ == '*' // pointer, e.g. A<int*> + || currentChar_ == '^' // C++/CLI managed pointer, e.g. A<int^> + || currentChar_ == ':' // ::, e.g. std::string + || currentChar_ == '=' // assign e.g. default parameter + || currentChar_ == '[' // [] e.g. string[] + || currentChar_ == ']' // [] e.g. string[] + || currentChar_ == '(' // (...) e.g. function definition + || currentChar_ == ')' // (...) e.g. function definition + || (isJavaStyle() && currentChar_ == '?') // Java wildcard + ) + { + continue; + } + else if (!isLegalNameChar(currentChar_)) + { + // this is not a template -> leave... + isInTemplate = false; + templateDepth = 0; + return; + } + string name = getCurrentWord(nextLine_, i); + i += name.length() - 1; + } // end for loop + } // end while loop +} + +void ASFormatter::updateFormattedLineSplitPoints(char appendedChar) +{ + assert(maxCodeLength != string::npos); + assert(formattedLine.length() > 0); + + if (!isOkToSplitFormattedLine()) + return; + + char nextChar = peekNextChar(); + + // don't split before an end of line comment + if (nextChar == '/') + return; + + // don't split before or after a brace + if (appendedChar == '{' || appendedChar == '}' + || previousNonWSChar == '{' || previousNonWSChar == '}' + || nextChar == '{' || nextChar == '}' + || currentChar == '{' || currentChar == '}') // currentChar tests for an appended brace + return; + + // don't split before or after a block paren + if (appendedChar == '[' || appendedChar == ']' + || previousNonWSChar == '[' + || nextChar == '[' || nextChar == ']') + return; + + if (isWhiteSpace(appendedChar)) + { + if (nextChar != ')' // space before a closing paren + && nextChar != '(' // space before an opening paren + && nextChar != '/' // space before a comment + && nextChar != ':' // space before a colon + && currentChar != ')' // appended space before and after a closing paren + && currentChar != '(' // appended space before and after a opening paren + && previousNonWSChar != '(' // decided at the '(' + // don't break before a pointer or reference aligned to type + && !(nextChar == '*' + && !isCharPotentialOperator(previousNonWSChar) + && pointerAlignment == PTR_ALIGN_TYPE) + && !(nextChar == '&' + && !isCharPotentialOperator(previousNonWSChar) + && (referenceAlignment == REF_ALIGN_TYPE + || (referenceAlignment == REF_SAME_AS_PTR && pointerAlignment == PTR_ALIGN_TYPE))) + ) + { + if (formattedLine.length() - 1 <= maxCodeLength) + maxWhiteSpace = formattedLine.length() - 1; + else + maxWhiteSpacePending = formattedLine.length() - 1; + } + } + // unpadded closing parens may split after the paren (counts as whitespace) + else if (appendedChar == ')') + { + if (nextChar != ')' + && nextChar != ' ' + && nextChar != ';' + && nextChar != ',' + && nextChar != '.' + && !(nextChar == '-' && pointerSymbolFollows())) // check for -> + { + if (formattedLine.length() <= maxCodeLength) + maxWhiteSpace = formattedLine.length(); + else + maxWhiteSpacePending = formattedLine.length(); + } + } + // unpadded commas may split after the comma + else if (appendedChar == ',') + { + if (formattedLine.length() <= maxCodeLength) + maxComma = formattedLine.length(); + else + maxCommaPending = formattedLine.length(); + } + else if (appendedChar == '(') + { + if (nextChar != ')' && nextChar != '(' && nextChar != '"' && nextChar != '\'') + { + // if follows an operator break before + size_t parenNum; + if (isCharPotentialOperator(previousNonWSChar)) + parenNum = formattedLine.length() - 1; + else + parenNum = formattedLine.length(); + if (formattedLine.length() <= maxCodeLength) + maxParen = parenNum; + else + maxParenPending = parenNum; + } + } + else if (appendedChar == ';') + { + if (nextChar != ' ' && nextChar != '}' && nextChar != '/') // check for following comment + { + if (formattedLine.length() <= maxCodeLength) + maxSemi = formattedLine.length(); + else + maxSemiPending = formattedLine.length(); + } + } +} + +void ASFormatter::updateFormattedLineSplitPointsOperator(const string& sequence) +{ + assert(maxCodeLength != string::npos); + assert(formattedLine.length() > 0); + + if (!isOkToSplitFormattedLine()) + return; + + char nextChar = peekNextChar(); + + // don't split before an end of line comment + if (nextChar == '/') + return; + + // check for logical conditional + if (sequence == "||" || sequence == "&&" || sequence == "or" || sequence == "and") + { + if (shouldBreakLineAfterLogical) + { + if (formattedLine.length() <= maxCodeLength) + maxAndOr = formattedLine.length(); + else + maxAndOrPending = formattedLine.length(); + } + else + { + // adjust for leading space in the sequence + size_t sequenceLength = sequence.length(); + if (formattedLine.length() > sequenceLength + && isWhiteSpace(formattedLine[formattedLine.length() - sequenceLength - 1])) + sequenceLength++; + if (formattedLine.length() - sequenceLength <= maxCodeLength) + maxAndOr = formattedLine.length() - sequenceLength; + else + maxAndOrPending = formattedLine.length() - sequenceLength; + } + } + // comparison operators will split after the operator (counts as whitespace) + else if (sequence == "==" || sequence == "!=" || sequence == ">=" || sequence == "<=") + { + if (formattedLine.length() <= maxCodeLength) + maxWhiteSpace = formattedLine.length(); + else + maxWhiteSpacePending = formattedLine.length(); + } + // unpadded operators that will split BEFORE the operator (counts as whitespace) + else if (sequence == "+" || sequence == "-" || sequence == "?") + { + if (charNum > 0 + && !(sequence == "+" && isInExponent()) + && !(sequence == "-" && isInExponent()) + && (isLegalNameChar(currentLine[charNum - 1]) + || currentLine[charNum - 1] == ')' + || currentLine[charNum - 1] == ']' + || currentLine[charNum - 1] == '\"')) + { + if (formattedLine.length() - 1 <= maxCodeLength) + maxWhiteSpace = formattedLine.length() - 1; + else + maxWhiteSpacePending = formattedLine.length() - 1; + } + } + // unpadded operators that will USUALLY split AFTER the operator (counts as whitespace) + else if (sequence == "=" || sequence == ":") + { + // split BEFORE if the line is too long + // do NOT use <= here, must allow for a brace attached to an array + size_t splitPoint = 0; + if (formattedLine.length() < maxCodeLength) + splitPoint = formattedLine.length(); + else + splitPoint = formattedLine.length() - 1; + // padded or unpadded arrays + if (previousNonWSChar == ']') + { + if (formattedLine.length() - 1 <= maxCodeLength) + maxWhiteSpace = splitPoint; + else + maxWhiteSpacePending = splitPoint; + } + else if (charNum > 0 + && (isLegalNameChar(currentLine[charNum - 1]) + || currentLine[charNum - 1] == ')' + || currentLine[charNum - 1] == ']')) + { + if (formattedLine.length() <= maxCodeLength) + maxWhiteSpace = splitPoint; + else + maxWhiteSpacePending = splitPoint; + } + } +} + +/** + * Update the split point when a pointer or reference is formatted. + * The argument is the maximum index of the last whitespace character. + */ +void ASFormatter::updateFormattedLineSplitPointsPointerOrReference(size_t index) +{ + assert(maxCodeLength != string::npos); + assert(formattedLine.length() > 0); + assert(index < formattedLine.length()); + + if (!isOkToSplitFormattedLine()) + return; + + if (index < maxWhiteSpace) // just in case + return; + + if (index <= maxCodeLength) + maxWhiteSpace = index; + else + maxWhiteSpacePending = index; +} + +bool ASFormatter::isOkToSplitFormattedLine() +{ + assert(maxCodeLength != string::npos); + // Is it OK to split the line? + if (shouldKeepLineUnbroken + || isInLineComment + || isInComment + || isInQuote + || isInCase + || isInPreprocessor + || isInExecSQL + || isInAsm || isInAsmOneLine || isInAsmBlock + || isInTemplate) + return false; + + if (!isOkToBreakBlock(braceTypeStack->back()) && currentChar != '{') + { + shouldKeepLineUnbroken = true; + clearFormattedLineSplitPoints(); + return false; + } + if (isBraceType(braceTypeStack->back(), ARRAY_TYPE)) + { + shouldKeepLineUnbroken = true; + if (!isBraceType(braceTypeStack->back(), ARRAY_NIS_TYPE)) + clearFormattedLineSplitPoints(); + return false; + } + return true; +} + +/* This is called if the option maxCodeLength is set. + */ +void ASFormatter::testForTimeToSplitFormattedLine() +{ + // DO NOT ASSERT maxCodeLength HERE + // should the line be split + if (formattedLine.length() > maxCodeLength && !isLineReady) + { + size_t splitPoint = findFormattedLineSplitPoint(); + if (splitPoint > 0 && splitPoint < formattedLine.length()) + { + string splitLine = formattedLine.substr(splitPoint); + formattedLine = formattedLine.substr(0, splitPoint); + breakLine(true); + formattedLine = splitLine; + // if break-blocks is requested and this is a one-line statement + string nextWord = ASBeautifier::getNextWord(currentLine, charNum - 1); + if (isAppendPostBlockEmptyLineRequested + && (nextWord == "break" || nextWord == "continue")) + { + isAppendPostBlockEmptyLineRequested = false; + isPrependPostBlockEmptyLineRequested = true; + } + else + isPrependPostBlockEmptyLineRequested = false; + // adjust max split points + maxAndOr = (maxAndOr > splitPoint) ? (maxAndOr - splitPoint) : 0; + maxSemi = (maxSemi > splitPoint) ? (maxSemi - splitPoint) : 0; + maxComma = (maxComma > splitPoint) ? (maxComma - splitPoint) : 0; + maxParen = (maxParen > splitPoint) ? (maxParen - splitPoint) : 0; + maxWhiteSpace = (maxWhiteSpace > splitPoint) ? (maxWhiteSpace - splitPoint) : 0; + if (maxSemiPending > 0) + { + maxSemi = (maxSemiPending > splitPoint) ? (maxSemiPending - splitPoint) : 0; + maxSemiPending = 0; + } + if (maxAndOrPending > 0) + { + maxAndOr = (maxAndOrPending > splitPoint) ? (maxAndOrPending - splitPoint) : 0; + maxAndOrPending = 0; + } + if (maxCommaPending > 0) + { + maxComma = (maxCommaPending > splitPoint) ? (maxCommaPending - splitPoint) : 0; + maxCommaPending = 0; + } + if (maxParenPending > 0) + { + maxParen = (maxParenPending > splitPoint) ? (maxParenPending - splitPoint) : 0; + maxParenPending = 0; + } + if (maxWhiteSpacePending > 0) + { + maxWhiteSpace = (maxWhiteSpacePending > splitPoint) ? (maxWhiteSpacePending - splitPoint) : 0; + maxWhiteSpacePending = 0; + } + // don't allow an empty formatted line + size_t firstText = formattedLine.find_first_not_of(" \t"); + if (firstText == string::npos && formattedLine.length() > 0) + { + formattedLine.erase(); + clearFormattedLineSplitPoints(); + if (isWhiteSpace(currentChar)) + for (size_t i = charNum + 1; i < currentLine.length() && isWhiteSpace(currentLine[i]); i++) + goForward(1); + } + else if (firstText > 0) + { + formattedLine.erase(0, firstText); + maxSemi = (maxSemi > firstText) ? (maxSemi - firstText) : 0; + maxAndOr = (maxAndOr > firstText) ? (maxAndOr - firstText) : 0; + maxComma = (maxComma > firstText) ? (maxComma - firstText) : 0; + maxParen = (maxParen > firstText) ? (maxParen - firstText) : 0; + maxWhiteSpace = (maxWhiteSpace > firstText) ? (maxWhiteSpace - firstText) : 0; + } + // reset formattedLineCommentNum + if (formattedLineCommentNum != string::npos) + { + formattedLineCommentNum = formattedLine.find("//"); + if (formattedLineCommentNum == string::npos) + formattedLineCommentNum = formattedLine.find("/*"); + } + } + } +} + +size_t ASFormatter::findFormattedLineSplitPoint() const +{ + assert(maxCodeLength != string::npos); + // determine where to split + size_t minCodeLength = 10; + size_t splitPoint = 0; + splitPoint = maxSemi; + if (maxAndOr >= minCodeLength) + splitPoint = maxAndOr; + if (splitPoint < minCodeLength) + { + splitPoint = maxWhiteSpace; + // use maxParen instead if it is long enough + if (maxParen > splitPoint + || maxParen >= maxCodeLength * .7) + splitPoint = maxParen; + // use maxComma instead if it is long enough + // increasing the multiplier causes more splits at whitespace + if (maxComma > splitPoint + || maxComma >= maxCodeLength * .3) + splitPoint = maxComma; + } + // replace split point with first available break point + if (splitPoint < minCodeLength) + { + splitPoint = string::npos; + if (maxSemiPending > 0 && maxSemiPending < splitPoint) + splitPoint = maxSemiPending; + if (maxAndOrPending > 0 && maxAndOrPending < splitPoint) + splitPoint = maxAndOrPending; + if (maxCommaPending > 0 && maxCommaPending < splitPoint) + splitPoint = maxCommaPending; + if (maxParenPending > 0 && maxParenPending < splitPoint) + splitPoint = maxParenPending; + if (maxWhiteSpacePending > 0 && maxWhiteSpacePending < splitPoint) + splitPoint = maxWhiteSpacePending; + if (splitPoint == string::npos) + splitPoint = 0; + } + // if remaining line after split is too long + else if (formattedLine.length() - splitPoint > maxCodeLength) + { + // if end of the currentLine, find a new split point + size_t newCharNum; + if (isCharPotentialHeader(currentLine, charNum)) + newCharNum = getCurrentWord(currentLine, charNum).length() + charNum; + else + newCharNum = charNum + 2; + if (newCharNum + 1 > currentLine.length()) + { + // don't move splitPoint from before a conditional to after + if (maxWhiteSpace > splitPoint + 3) + splitPoint = maxWhiteSpace; + if (maxParen > splitPoint) + splitPoint = maxParen; + } + } + + return splitPoint; +} + +void ASFormatter::clearFormattedLineSplitPoints() +{ + maxSemi = 0; + maxAndOr = 0; + maxComma = 0; + maxParen = 0; + maxWhiteSpace = 0; + maxSemiPending = 0; + maxAndOrPending = 0; + maxCommaPending = 0; + maxParenPending = 0; + maxWhiteSpacePending = 0; +} + +/** + * Check if a pointer symbol (->) follows on the currentLine. + */ +bool ASFormatter::pointerSymbolFollows() const +{ + size_t peekNum = currentLine.find_first_not_of(" \t", charNum + 1); + if (peekNum == string::npos || currentLine.compare(peekNum, 2, "->") != 0) + return false; + return true; +} + +/** + * Compute the input checksum. + * This is called as an assert so it for is debug config only + */ +bool ASFormatter::computeChecksumIn(const string& currentLine_) +{ + for (size_t i = 0; i < currentLine_.length(); i++) + if (!isWhiteSpace(currentLine_[i])) + checksumIn += currentLine_[i]; + return true; +} + +/** + * Adjust the input checksum for deleted chars. + * This is called as an assert so it for is debug config only + */ +bool ASFormatter::adjustChecksumIn(int adjustment) +{ + checksumIn += adjustment; + return true; +} + +/** + * get the value of checksumIn for unit testing + * + * @return checksumIn. + */ +size_t ASFormatter::getChecksumIn() const +{ + return checksumIn; +} + +/** + * Compute the output checksum. + * This is called as an assert so it is for debug config only + */ +bool ASFormatter::computeChecksumOut(const string& beautifiedLine) +{ + for (size_t i = 0; i < beautifiedLine.length(); i++) + if (!isWhiteSpace(beautifiedLine[i])) + checksumOut += beautifiedLine[i]; + return true; +} + +/** + * Return isLineReady for the final check at end of file. + */ +bool ASFormatter::getIsLineReady() const +{ + return isLineReady; +} + +/** + * get the value of checksumOut for unit testing + * + * @return checksumOut. + */ +size_t ASFormatter::getChecksumOut() const +{ + return checksumOut; +} + +/** + * Return the difference in checksums. + * If zero all is okay. + */ +int ASFormatter::getChecksumDiff() const +{ + return checksumOut - checksumIn; +} + +// for unit testing +int ASFormatter::getFormatterFileType() const +{ + return formatterFileType; +} + +// Check if an operator follows the next word. +// The next word must be a legal name. +const string* ASFormatter::getFollowingOperator() const +{ + // find next word + size_t nextNum = currentLine.find_first_not_of(" \t", charNum + 1); + if (nextNum == string::npos) + return nullptr; + + if (!isLegalNameChar(currentLine[nextNum])) + return nullptr; + + // bypass next word and following spaces + while (nextNum < currentLine.length()) + { + if (!isLegalNameChar(currentLine[nextNum]) + && !isWhiteSpace(currentLine[nextNum])) + break; + nextNum++; + } + + if (nextNum >= currentLine.length() + || !isCharPotentialOperator(currentLine[nextNum]) + || currentLine[nextNum] == '/') // comment + return nullptr; + + const string* newOperator = ASBase::findOperator(currentLine, nextNum, operators); + return newOperator; +} + +// Check following data to determine if the current character is an array operator. +bool ASFormatter::isArrayOperator() const +{ + assert(currentChar == '*' || currentChar == '&' || currentChar == '^'); + assert(isBraceType(braceTypeStack->back(), ARRAY_TYPE)); + + // find next word + size_t nextNum = currentLine.find_first_not_of(" \t", charNum + 1); + if (nextNum == string::npos) + return false; + + if (!isLegalNameChar(currentLine[nextNum])) + return false; + + // bypass next word and following spaces + while (nextNum < currentLine.length()) + { + if (!isLegalNameChar(currentLine[nextNum]) + && !isWhiteSpace(currentLine[nextNum])) + break; + nextNum++; + } + + // check for characters that indicate an operator + if (currentLine[nextNum] == ',' + || currentLine[nextNum] == '}' + || currentLine[nextNum] == ')' + || currentLine[nextNum] == '(') + return true; + return false; +} + +// Reset the flags that indicate various statement information. +void ASFormatter::resetEndOfStatement() +{ + foundQuestionMark = false; + foundNamespaceHeader = false; + foundClassHeader = false; + foundStructHeader = false; + foundInterfaceHeader = false; + foundPreDefinitionHeader = false; + foundPreCommandHeader = false; + foundPreCommandMacro = false; + foundTrailingReturnType = false; + foundCastOperator = false; + isInPotentialCalculation = false; + isSharpAccessor = false; + isSharpDelegate = false; + isInObjCMethodDefinition = false; + isInObjCInterface = false; + isInObjCSelector = false; + isInEnum = false; + isInExternC = false; + elseHeaderFollowsComments = false; + nonInStatementBrace = 0; + while (!questionMarkStack->empty()) + questionMarkStack->pop_back(); +} + +// Find the colon alignment for Objective-C method definitions and method calls. +int ASFormatter::findObjCColonAlignment() const +{ + assert(currentChar == '+' || currentChar == '-' || currentChar == '['); + assert(getAlignMethodColon()); + + bool isFirstLine = true; + bool haveFirstColon = false; + bool foundMethodColon = false; + bool isInComment_ = false; + bool isInQuote_ = false; + char quoteChar_ = ' '; + int sqBracketCount = 0; + int colonAdjust = 0; + int colonAlign = 0; + string nextLine_ = currentLine; + ASPeekStream stream(sourceIterator); + + // peek next line + while (sourceIterator->hasMoreLines() || isFirstLine) + { + if (!isFirstLine) + nextLine_ = stream.peekNextLine(); + // parse the line + haveFirstColon = false; + nextLine_ = ASBeautifier::trim(nextLine_); + for (size_t i = 0; i < nextLine_.length(); i++) + { + if (isWhiteSpace(nextLine_[i])) + continue; + if (nextLine_.compare(i, 2, "/*") == 0) + isInComment_ = true; + if (isInComment_) + { + if (nextLine_.compare(i, 2, "*/") == 0) + { + isInComment_ = false; + ++i; + } + continue; + } + if (nextLine_[i] == '\\') + { + ++i; + continue; + } + if (isInQuote_) + { + if (nextLine_[i] == quoteChar_) + isInQuote_ = false; + continue; + } + + if (nextLine_[i] == '"' + || (nextLine_[i] == '\'' && !isDigitSeparator(nextLine_, i))) + { + isInQuote_ = true; + quoteChar_ = nextLine_[i]; + continue; + } + if (nextLine_.compare(i, 2, "//") == 0) + { + i = nextLine_.length(); + continue; + } + // process the current char + if ((nextLine_[i] == '{' && (currentChar == '-' || currentChar == '+')) + || nextLine_[i] == ';') + goto EndOfWhileLoop; // end of method definition + if (nextLine_[i] == ']') + { + --sqBracketCount; + if (sqBracketCount == 0) + goto EndOfWhileLoop; // end of method call + } + if (nextLine_[i] == '[') + ++sqBracketCount; + if (isFirstLine) // colon align does not include the first line + continue; + if (sqBracketCount > 1) + continue; + if (haveFirstColon) // multiple colons per line + continue; + // compute colon adjustment + if (nextLine_[i] == ':') + { + haveFirstColon = true; + foundMethodColon = true; + if (shouldPadMethodColon) + { + int spacesStart; + for (spacesStart = i; spacesStart > 0; spacesStart--) + if (!isWhiteSpace(nextLine_[spacesStart - 1])) + break; + int spaces = i - spacesStart; + if (objCColonPadMode == COLON_PAD_ALL || objCColonPadMode == COLON_PAD_BEFORE) + colonAdjust = 1 - spaces; + else if (objCColonPadMode == COLON_PAD_NONE || objCColonPadMode == COLON_PAD_AFTER) + colonAdjust = 0 - spaces; + } + // compute alignment + int colonPosition = i + colonAdjust; + if (colonPosition > colonAlign) + colonAlign = colonPosition; + } + } // end of for loop + isFirstLine = false; + } // end of while loop +EndOfWhileLoop: + if (!foundMethodColon) + colonAlign = -1; + return colonAlign; +} + +// pad an Objective-C method colon +void ASFormatter::padObjCMethodColon() +{ + assert(currentChar == ':'); + int commentAdjust = 0; + char nextChar = peekNextChar(); + if (objCColonPadMode == COLON_PAD_NONE + || objCColonPadMode == COLON_PAD_AFTER + || nextChar == ')') + { + // remove spaces before + for (int i = formattedLine.length() - 1; (i > -1) && isWhiteSpace(formattedLine[i]); i--) + { + formattedLine.erase(i); + --commentAdjust; + } + } + else + { + // pad space before + for (int i = formattedLine.length() - 1; (i > 0) && isWhiteSpace(formattedLine[i]); i--) + if (isWhiteSpace(formattedLine[i - 1])) + { + formattedLine.erase(i); + --commentAdjust; + } + appendSpacePad(); + } + if (objCColonPadMode == COLON_PAD_NONE + || objCColonPadMode == COLON_PAD_BEFORE + || nextChar == ')') + { + // remove spaces after + int nextText = currentLine.find_first_not_of(" \t", charNum + 1); + if (nextText == (int)string::npos) + nextText = currentLine.length(); + int spaces = nextText - charNum - 1; + if (spaces > 0) + { + // do not use goForward here + currentLine.erase(charNum + 1, spaces); + spacePadNum -= spaces; + } + } + else + { + // pad space after + int nextText = currentLine.find_first_not_of(" \t", charNum + 1); + if (nextText == (int)string::npos) + nextText = currentLine.length(); + int spaces = nextText - charNum - 1; + if (spaces == 0) + { + currentLine.insert(charNum + 1, 1, ' '); + spacePadNum += 1; + } + else if (spaces > 1) + { + // do not use goForward here + currentLine.erase(charNum + 1, spaces - 1); + spacePadNum -= spaces - 1; + } + } + spacePadNum += commentAdjust; +} + +// Remove the leading '*' from a comment line and indent to the next tab. +void ASFormatter::stripCommentPrefix() +{ + int firstChar = formattedLine.find_first_not_of(" \t"); + if (firstChar < 0) + return; + + if (isInCommentStartLine) + { + // comment opener must begin the line + if (formattedLine.compare(firstChar, 2, "/*") != 0) + return; + int commentOpener = firstChar; + // ignore single line comments + int commentEnd = formattedLine.find("*/", firstChar + 2); + if (commentEnd != -1) + return; + // first char after the comment opener must be at least one indent + int followingText = formattedLine.find_first_not_of(" \t", commentOpener + 2); + if (followingText < 0) + return; + if (formattedLine[followingText] == '*' || formattedLine[followingText] == '!') + followingText = formattedLine.find_first_not_of(" \t", followingText + 1); + if (followingText < 0) + return; + if (formattedLine[followingText] == '*') + return; + int indentLen = getIndentLength(); + int followingTextIndent = followingText - commentOpener; + if (followingTextIndent < indentLen) + { + string stringToInsert(indentLen - followingTextIndent, ' '); + formattedLine.insert(followingText, stringToInsert); + } + return; + } + // comment body including the closer + if (formattedLine[firstChar] == '*') + { + if (formattedLine.compare(firstChar, 2, "*/") == 0) + { + // line starts with an end comment + formattedLine = "*/"; + } + else + { + // build a new line with one indent + int secondChar = formattedLine.find_first_not_of(" \t", firstChar + 1); + if (secondChar < 0) + { + adjustChecksumIn(-'*'); + formattedLine.erase(); + return; + } + if (formattedLine[secondChar] == '*') + return; + // replace the leading '*' + int indentLen = getIndentLength(); + adjustChecksumIn(-'*'); + // second char must be at least one indent + if (formattedLine.substr(0, secondChar).find('\t') != string::npos) + { + formattedLine.erase(firstChar, 1); + } + else + { + int spacesToInsert = 0; + if (secondChar >= indentLen) + spacesToInsert = secondChar; + else + spacesToInsert = indentLen; + formattedLine = string(spacesToInsert, ' ') + formattedLine.substr(secondChar); + } + // remove a trailing '*' + int lastChar = formattedLine.find_last_not_of(" \t"); + if (lastChar > -1 && formattedLine[lastChar] == '*') + { + adjustChecksumIn(-'*'); + formattedLine[lastChar] = ' '; + } + } + } + else + { + // first char not a '*' + // first char must be at least one indent + if (formattedLine.substr(0, firstChar).find('\t') == string::npos) + { + int indentLen = getIndentLength(); + if (firstChar < indentLen) + { + string stringToInsert(indentLen, ' '); + formattedLine = stringToInsert + formattedLine.substr(firstChar); + } + } + } +} + +} // end namespace astyle diff --git a/astyle/src/ASLocalizer.cpp b/astyle/src/ASLocalizer.cpp new file mode 100755 index 0000000000000000000000000000000000000000..083f68a2bb359e09a4d6f5e736eae155bca8e3cb --- /dev/null +++ b/astyle/src/ASLocalizer.cpp @@ -0,0 +1,1092 @@ +// ASLocalizer.cpp +// Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. +// This code is licensed under the MIT License. +// License.md describes the conditions under which this software may be distributed. +// +// File encoding for this file is UTF-8 WITHOUT a byte order mark (BOM). +// руÑÑкий 䏿–‡ï¼ˆç®€ä½“) 日本語 한êµì˜ +// +// Windows: +// Add the required "Language" to the system. +// The settings do NOT need to be changed to the added language. +// Change the "Region" settings. +// Change both the "Format" and the "Current Language..." settings. +// A restart is required if the codepage has changed. +// Windows problems: +// Hindi - no available locale, language pack removed +// Japanese - language pack install error +// Ukranian - displays a ? instead of i +// +// Linux: +// Change the LANG environment variable: LANG=fr_FR.UTF-8. +// setlocale() will use the LANG environment variable on Linux. +// +/* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * + * + * To add a new language to this source module: + * + * Add a new translation class to ASLocalizer.h. + * Update the WinLangCode array in ASLocalizer.cpp. + * Add the language code to setTranslationClass() in ASLocalizer.cpp. + * Add the English-Translation pair to the constructor in ASLocalizer.cpp. + * + * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * + */ + +//---------------------------------------------------------------------------- +// headers +//---------------------------------------------------------------------------- + +#include "ASLocalizer.h" + +#ifdef _WIN32 + #include <windows.h> +#endif + +#ifdef __VMS + #define __USE_STD_IOSTREAM 1 + #include <assert> +#else + #include <cassert> +#endif + +#include <cstdio> +#include <iostream> +#include <clocale> // needed by some compilers +#include <cstdlib> +#include <typeinfo> + +#ifdef _MSC_VER + #pragma warning(disable: 4996) // secure version deprecation warnings +#endif + +#ifdef __BORLANDC__ + #pragma warn -8104 // Local Static with constructor dangerous for multi-threaded apps +#endif + +#ifdef __INTEL_COMPILER + #pragma warning(disable: 383) // value copied to temporary, reference to temporary used + #pragma warning(disable: 981) // operands are evaluated in unspecified order +#endif + +#ifdef __clang__ + #pragma clang diagnostic ignored "-Wdeprecated-declarations" // wcstombs +#endif + +namespace astyle { + +#ifndef ASTYLE_LIB + +//---------------------------------------------------------------------------- +// ASLocalizer class methods. +//---------------------------------------------------------------------------- + +ASLocalizer::ASLocalizer() +// Set the locale information. +{ + // set language default values to english (ascii) + // this will be used if a locale or a language cannot be found + m_localeName = "UNKNOWN"; + m_langID = "en"; + m_lcid = 0; + m_subLangID.clear(); + m_translation = nullptr; + + // Not all compilers support the C++ function locale::global(locale("")); + char* localeName = setlocale(LC_ALL, ""); + if (localeName == nullptr) // use the english (ascii) defaults + { + fprintf(stderr, "\n%s\n\n", "Cannot set native locale, reverting to English"); + setTranslationClass(); + return; + } + // set the class variables +#ifdef _WIN32 + size_t lcid = GetUserDefaultLCID(); + setLanguageFromLCID(lcid); +#else + setLanguageFromName(localeName); +#endif +} + +ASLocalizer::~ASLocalizer() +// Delete dynamically allocated memory. +{ + delete m_translation; +} + +#ifdef _WIN32 + +struct WinLangCode +{ + size_t winLang; + char canonicalLang[3]; +}; + +static WinLangCode wlc[] = +// primary language identifier http://msdn.microsoft.com/en-us/library/aa912554.aspx +// sublanguage identifier http://msdn.microsoft.com/en-us/library/aa913256.aspx +// language ID http://msdn.microsoft.com/en-us/library/ee797784%28v=cs.20%29.aspx +{ + { LANG_BULGARIAN, "bg" }, // bg-BG 1251 + { LANG_CHINESE, "zh" }, // zh-CHS, zh-CHT + { LANG_DUTCH, "nl" }, // nl-NL 1252 + { LANG_ENGLISH, "en" }, // en-US 1252 + { LANG_ESTONIAN, "et" }, // et-EE + { LANG_FINNISH, "fi" }, // fi-FI 1252 + { LANG_FRENCH, "fr" }, // fr-FR 1252 + { LANG_GERMAN, "de" }, // de-DE 1252 + { LANG_GREEK, "el" }, // el-GR 1253 + { LANG_HINDI, "hi" }, // hi-IN + { LANG_HUNGARIAN, "hu" }, // hu-HU 1250 + { LANG_ITALIAN, "it" }, // it-IT 1252 + { LANG_JAPANESE, "ja" }, // ja-JP + { LANG_KOREAN, "ko" }, // ko-KR + { LANG_NORWEGIAN, "nn" }, // nn-NO 1252 + { LANG_POLISH, "pl" }, // pl-PL 1250 + { LANG_PORTUGUESE, "pt" }, // pt-PT 1252 + { LANG_ROMANIAN, "ro" }, // ro-RO 1250 + { LANG_RUSSIAN, "ru" }, // ru-RU 1251 + { LANG_SPANISH, "es" }, // es-ES 1252 + { LANG_SWEDISH, "sv" }, // sv-SE 1252 + { LANG_UKRAINIAN, "uk" }, // uk-UA 1251 +}; + +void ASLocalizer::setLanguageFromLCID(size_t lcid) +// Windows get the language to use from the user locale. +// NOTE: GetUserDefaultLocaleName() gets nearly the same name as Linux. +// But it needs Windows Vista or higher. +// Same with LCIDToLocaleName(). +{ + m_lcid = lcid; + m_langID = "en"; // default to english + + size_t lang = PRIMARYLANGID(LANGIDFROMLCID(m_lcid)); + size_t sublang = SUBLANGID(LANGIDFROMLCID(m_lcid)); + // find language in the wlc table + size_t count = sizeof(wlc) / sizeof(wlc[0]); + for (size_t i = 0; i < count; i++) + { + if (wlc[i].winLang == lang) + { + m_langID = wlc[i].canonicalLang; + break; + } + } + if (m_langID == "zh") + { + if (sublang == SUBLANG_CHINESE_SIMPLIFIED || sublang == SUBLANG_CHINESE_SINGAPORE) + m_subLangID = "CHS"; + else + m_subLangID = "CHT"; // default + } + setTranslationClass(); +} + +#endif // _win32 + +string ASLocalizer::getLanguageID() const +// Returns the language ID in m_langID. +{ + return m_langID; +} + +const Translation* ASLocalizer::getTranslationClass() const +// Returns the name of the translation class in m_translation. Used for testing. +{ + assert(m_translation); + return m_translation; +} + +void ASLocalizer::setLanguageFromName(const char* langID) +// Linux set the language to use from the langID. +// +// the language string has the following form +// +// lang[_LANG][.encoding][@modifier] +// +// (see environ(5) in the Open Unix specification) +// +// where lang is the primary language, LANG is a sublang/territory, +// encoding is the charset to use and modifier "allows the user to select +// a specific instance of localization data within a single category" +// +// for example, the following strings are valid: +// fr +// fr_FR +// de_DE.iso88591 +// de_DE@euro +// de_DE.iso88591@euro +{ + // the constants describing the format of lang_LANG locale string + m_lcid = 0; + string langStr = langID; + m_langID = langStr.substr(0, 2); + + // need the sublang for chinese + if (m_langID == "zh" && langStr[2] == '_') + { + string subLang = langStr.substr(3, 2); + if (subLang == "CN" || subLang == "SG") + m_subLangID = "CHS"; + else + m_subLangID = "CHT"; // default + } + setTranslationClass(); +} + +const char* ASLocalizer::settext(const char* textIn) const +// Call the settext class and return the value. +{ + assert(m_translation); + const string stringIn = textIn; + return m_translation->translate(stringIn).c_str(); +} + +void ASLocalizer::setTranslationClass() +// Return the required translation class. +// Sets the class variable m_translation from the value of m_langID. +// Get the language ID at http://msdn.microsoft.com/en-us/library/ee797784%28v=cs.20%29.aspx +{ + assert(m_langID.length()); + // delete previously set (--ascii option) + if (m_translation != nullptr) + { + delete m_translation; + m_translation = nullptr; + } + if (m_langID == "bg") + m_translation = new Bulgarian; + else if (m_langID == "zh" && m_subLangID == "CHS") + m_translation = new ChineseSimplified; + else if (m_langID == "zh" && m_subLangID == "CHT") + m_translation = new ChineseTraditional; + else if (m_langID == "nl") + m_translation = new Dutch; + else if (m_langID == "en") + m_translation = new English; + else if (m_langID == "et") + m_translation = new Estonian; + else if (m_langID == "fi") + m_translation = new Finnish; + else if (m_langID == "fr") + m_translation = new French; + else if (m_langID == "de") + m_translation = new German; + else if (m_langID == "el") + m_translation = new Greek; + else if (m_langID == "hi") + m_translation = new Hindi; + else if (m_langID == "hu") + m_translation = new Hungarian; + else if (m_langID == "it") + m_translation = new Italian; + else if (m_langID == "ja") + m_translation = new Japanese; + else if (m_langID == "ko") + m_translation = new Korean; + else if (m_langID == "nn") + m_translation = new Norwegian; + else if (m_langID == "pl") + m_translation = new Polish; + else if (m_langID == "pt") + m_translation = new Portuguese; + else if (m_langID == "ro") + m_translation = new Romanian; + else if (m_langID == "ru") + m_translation = new Russian; + else if (m_langID == "es") + m_translation = new Spanish; + else if (m_langID == "sv") + m_translation = new Swedish; + else if (m_langID == "uk") + m_translation = new Ukrainian; + else // default + m_translation = new English; +} + +//---------------------------------------------------------------------------- +// Translation base class methods. +//---------------------------------------------------------------------------- + +void Translation::addPair(const string& english, const wstring& translated) +// Add a string pair to the translation vector. +{ + pair<string, wstring> entry(english, translated); + m_translation.emplace_back(entry); +} + +string Translation::convertToMultiByte(const wstring& wideStr) const +// Convert wchar_t to a multibyte string using the currently assigned locale. +// Return an empty string if an error occurs. +{ + static bool msgDisplayed = false; + // get length of the output excluding the nullptr and validate the parameters + size_t mbLen = wcstombs(nullptr, wideStr.c_str(), 0); + if (mbLen == string::npos) + { + if (!msgDisplayed) + { + fprintf(stderr, "\n%s\n\n", "Cannot convert to multi-byte string, reverting to English"); + msgDisplayed = true; + } + return ""; + } + // convert the characters + char* mbStr = new (nothrow) char[mbLen + 1]; + if (mbStr == nullptr) + { + if (!msgDisplayed) + { + fprintf(stderr, "\n%s\n\n", "Bad memory alloc for multi-byte string, reverting to English"); + msgDisplayed = true; + } + return ""; + } + wcstombs(mbStr, wideStr.c_str(), mbLen + 1); + // return the string + string mbTranslation = mbStr; + delete[] mbStr; + return mbTranslation; +} + +size_t Translation::getTranslationVectorSize() const +// Return the translation vector size. Used for testing. +{ + return m_translation.size(); +} + +bool Translation::getWideTranslation(const string& stringIn, wstring& wideOut) const +// Get the wide translation string. Used for testing. +{ + for (size_t i = 0; i < m_translation.size(); i++) + { + if (m_translation[i].first == stringIn) + { + wideOut = m_translation[i].second; + return true; + } + } + // not found + wideOut = L""; + return false; +} + +string& Translation::translate(const string& stringIn) const +// Translate a string. +// Return a mutable string so the method can have a "const" designation. +// This allows "settext" to be called from a "const" method. +{ + m_mbTranslation.clear(); + for (size_t i = 0; i < m_translation.size(); i++) + { + if (m_translation[i].first == stringIn) + { + m_mbTranslation = convertToMultiByte(m_translation[i].second); + break; + } + } + // not found, return english + if (m_mbTranslation.empty()) + m_mbTranslation = stringIn; + return m_mbTranslation; +} + +//---------------------------------------------------------------------------- +// Translation class methods. +// These classes have only a constructor which builds the language vector. +//---------------------------------------------------------------------------- + +Bulgarian::Bulgarian() // българÑки +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Форматиран %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Ðепроменен %s\n"); // should align with formatted + addPair("Directory %s\n", L"Ð´Ð¸Ñ€ÐµÐºÑ‚Ð¾Ñ€Ð¸Ñ %s\n"); + addPair("Exclude %s\n", L"Изключвам %s\n"); + addPair("Exclude (unmatched) %s\n", L"Изключване (неÑравнимо) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s форматиран %s hепроменен "); + addPair(" seconds ", L" Ñекунди "); + addPair("%d min %d sec ", L"%d мин %d Ñек "); + addPair("%s lines\n", L"%s линии\n"); + addPair("Using default options file %s\n", L"Използване на файла възможноÑти по подразбиране %s\n"); + addPair("Opening HTML documentation %s\n", L"Откриване HTML Ð´Ð¾ÐºÑƒÐ¼ÐµÐ½Ñ‚Ð°Ñ†Ð¸Ñ %s\n"); + addPair("Invalid option file options:", L"Ðевалидни опции Ð¾Ð¿Ñ†Ð¸Ñ Ñ„Ð°Ð¹Ð»Ð¾Ð²Ðµ:"); + addPair("Invalid command line options:", L"Ðевалидни опции за ÐºÐ¾Ð¼Ð°Ð½Ð´Ð½Ð¸Ñ Ñ€ÐµÐ´:"); + addPair("For help on options type 'astyle -h'", L"За помощ отноÑно възможноÑтите тип 'astyle -h'"); + addPair("Cannot open options file", L"Ðе може да Ñе отвори файл опции"); + addPair("Cannot open directory", L"Ðе може да Ñе отвори директориÑ"); + addPair("Cannot open HTML file %s\n", L"Ðе може да Ñе отвори HTML файл %s\n"); + addPair("Command execute failure", L"Command изпълни недоÑтатъчноÑÑ‚"); + addPair("Command is not installed", L"Command не е инÑталиран"); + addPair("Missing filename in %s\n", L"ЛипÑва името на файла в %s\n"); + addPair("Recursive option with no wildcard", L"РекурÑивно опциÑ, без маÑка"); + addPair("Did you intend quote the filename", L"Знаете ли намерение да цитирам името на файла"); + addPair("No file to process %s\n", L"Ðе файл за обработка %s\n"); + addPair("Did you intend to use --recursive", L"Знаете ли възнамерÑвате да използвате --recursive"); + addPair("Cannot process UTF-32 encoding", L"Ðе може да Ñа UTF-32 кодиране"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style е прекратено"); +} + +ChineseSimplified::ChineseSimplified() // 䏿–‡ï¼ˆç®€ä½“) +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"æ ¼å¼åŒ– %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"æœªæ”¹å˜ %s\n"); // should align with formatted + addPair("Directory %s\n", L"目录 %s\n"); + addPair("Exclude %s\n", L"排除 %s\n"); + addPair("Exclude (unmatched) %s\n", L"æŽ’é™¤ï¼ˆæ— åŒ¹é…项) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s æ ¼å¼åŒ– %s æœªæ”¹å˜ "); + addPair(" seconds ", L" ç§’ "); + addPair("%d min %d sec ", L"%d 分 %d ç§’ "); + addPair("%s lines\n", L"%s 行\n"); + addPair("Using default options file %s\n", L"使用默认é…置文件 %s\n"); + addPair("Opening HTML documentation %s\n", L"打开HTML文档 %s\n"); + addPair("Invalid option file options:", L"æ— æ•ˆçš„é…置文件选项:"); + addPair("Invalid command line options:", L"æ— æ•ˆçš„å‘½ä»¤è¡Œé€‰é¡¹:"); + addPair("For help on options type 'astyle -h'", L"输入 'astyle -h' 以获得有关命令行的帮助"); + addPair("Cannot open options file", L"æ— æ³•æ‰“å¼€é…置文件"); + addPair("Cannot open directory", L"æ— æ³•æ‰“å¼€ç›®å½•"); + addPair("Cannot open HTML file %s\n", L"æ— æ³•æ‰“å¼€HTML文件 %s\n"); + addPair("Command execute failure", L"执行命令失败"); + addPair("Command is not installed", L"未安装命令"); + addPair("Missing filename in %s\n", L"在%s缺少文件å\n"); + addPair("Recursive option with no wildcard", L"递归选项没有通é…符"); + addPair("Did you intend quote the filename", L"ä½ æ‰“ç®—å¼•ç”¨æ–‡ä»¶å"); + addPair("No file to process %s\n", L"没有文件å¯å¤„ç† %s\n"); + addPair("Did you intend to use --recursive", L"ä½ æ‰“ç®—ä½¿ç”¨ --recursive"); + addPair("Cannot process UTF-32 encoding", L"ä¸èƒ½å¤„ç†UTF-32ç¼–ç "); + addPair("\nArtistic Style has terminated", L"\nArtistic Style å·²ç»ç»ˆæ¢è¿è¡Œ"); +} + +ChineseTraditional::ChineseTraditional() // 䏿–‡ï¼ˆç¹é«”) +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"æ ¼å¼åŒ– %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"未改變 %s\n"); // should align with formatted + addPair("Directory %s\n", L"目錄 %s\n"); + addPair("Exclude %s\n", L"排除 %s\n"); + addPair("Exclude (unmatched) %s\n", L"排除(無匹é…é …ï¼‰ %s\n"); + addPair(" %s formatted %s unchanged ", L" %s æ ¼å¼åŒ– %s 未改變 "); + addPair(" seconds ", L" ç§’ "); + addPair("%d min %d sec ", L"%d 分 %d ç§’ "); + addPair("%s lines\n", L"%s 行\n"); + addPair("Using default options file %s\n", L"使用默èªé…置文件 %s\n"); + addPair("Opening HTML documentation %s\n", L"打開HTML文檔 %s\n"); + addPair("Invalid option file options:", L"無效的é…置文件é¸é …:"); + addPair("Invalid command line options:", L"無效的命令行é¸é …:"); + addPair("For help on options type 'astyle -h'", L"輸入'astyle -h'以ç²å¾—有關命令行的幫助:"); + addPair("Cannot open options file", L"無法打開é…置文件"); + addPair("Cannot open directory", L"無法打開目錄"); + addPair("Cannot open HTML file %s\n", L"無法打開HTML文件 %s\n"); + addPair("Command execute failure", L"執行命令失敗"); + addPair("Command is not installed", L"未安è£å‘½ä»¤"); + addPair("Missing filename in %s\n", L"在%s缺少文件å\n"); + addPair("Recursive option with no wildcard", L"éžæ¸é¸é …沒有通é…符"); + addPair("Did you intend quote the filename", L"ä½ æ‰“ç®—å¼•ç”¨æ–‡ä»¶å"); + addPair("No file to process %s\n", L"沒有文件å¯è™•ç† %s\n"); + addPair("Did you intend to use --recursive", L"ä½ æ‰“ç®—ä½¿ç”¨ --recursive"); + addPair("Cannot process UTF-32 encoding", L"ä¸èƒ½è™•ç†UTF-32編碼"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style 已經終æ¢é‹è¡Œ"); +} + +Dutch::Dutch() // Nederlandse +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Geformatteerd %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Onveranderd %s\n"); // should align with formatted + addPair("Directory %s\n", L"Directory %s\n"); + addPair("Exclude %s\n", L"Uitsluiten %s\n"); + addPair("Exclude (unmatched) %s\n", L"Uitgesloten (ongeëvenaarde) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s geformatteerd %s onveranderd "); + addPair(" seconds ", L" seconden "); + addPair("%d min %d sec ", L"%d min %d sec "); + addPair("%s lines\n", L"%s lijnen\n"); + addPair("Using default options file %s\n", L"Met behulp van standaard opties bestand %s\n"); + addPair("Opening HTML documentation %s\n", L"Het openen van HTML-documentatie %s\n"); + addPair("Invalid option file options:", L"Ongeldige optie file opties:"); + addPair("Invalid command line options:", L"Ongeldige command line opties:"); + addPair("For help on options type 'astyle -h'", L"Voor hulp bij 'astyle-h' opties het type"); + addPair("Cannot open options file", L"Kan niet worden geopend options bestand"); + addPair("Cannot open directory", L"Kan niet open directory"); + addPair("Cannot open HTML file %s\n", L"Kan HTML-bestand niet openen %s\n"); + addPair("Command execute failure", L"Voeren commando falen"); + addPair("Command is not installed", L"Command is niet geïnstalleerd"); + addPair("Missing filename in %s\n", L"Ontbrekende bestandsnaam in %s\n"); + addPair("Recursive option with no wildcard", L"Recursieve optie met geen wildcard"); + addPair("Did you intend quote the filename", L"Heeft u van plan citaat van de bestandsnaam"); + addPair("No file to process %s\n", L"Geen bestand te verwerken %s\n"); + addPair("Did you intend to use --recursive", L"Hebt u van plan bent te gebruiken --recursive"); + addPair("Cannot process UTF-32 encoding", L"Kan niet verwerken UTF-32 codering"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style heeft beëindigd"); +} + +English::English() +// this class is NOT translated +{} + +Estonian::Estonian() // Eesti +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formaadis %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Muutumatu %s\n"); // should align with formatted + addPair("Directory %s\n", L"Kataloog %s\n"); + addPair("Exclude %s\n", L"Välista %s\n"); + addPair("Exclude (unmatched) %s\n", L"Välista (tasakaalustamata) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s formaadis %s muutumatu "); + addPair(" seconds ", L" sekundit "); + addPair("%d min %d sec ", L"%d min %d sek "); + addPair("%s lines\n", L"%s read\n"); + addPair("Using default options file %s\n", L"Kasutades selliseid vaikimisi valikuid faili %s\n"); + addPair("Opening HTML documentation %s\n", L"Avamine HTML dokumentatsioon %s\n"); + addPair("Invalid option file options:", L"Vale valik faili võimalusi:"); + addPair("Invalid command line options:", L"Vale käsureavõtmetega:"); + addPair("For help on options type 'astyle -h'", L"Abiks võimaluste tüüp 'astyle -h'"); + addPair("Cannot open options file", L"Ei saa avada võimalusi faili"); + addPair("Cannot open directory", L"Ei saa avada kataloogi"); + addPair("Cannot open HTML file %s\n", L"Ei saa avada HTML-faili %s\n"); + addPair("Command execute failure", L"Käsk täita rike"); + addPair("Command is not installed", L"Käsk ei ole paigaldatud"); + addPair("Missing filename in %s\n", L"Kadunud failinimi %s\n"); + addPair("Recursive option with no wildcard", L"Rekursiivne võimalus ilma metamärgi"); + addPair("Did you intend quote the filename", L"Kas te kavatsete tsiteerida failinimi"); + addPair("No file to process %s\n", L"No faili töötlema %s\n"); + addPair("Did you intend to use --recursive", L"Kas te kavatsete kasutada --recursive"); + addPair("Cannot process UTF-32 encoding", L"Ei saa töödelda UTF-32 kodeeringus"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style on lõpetatud"); +} + +Finnish::Finnish() // Suomeksi +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Muotoiltu %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Ennallaan %s\n"); // should align with formatted + addPair("Directory %s\n", L"Directory %s\n"); + addPair("Exclude %s\n", L"Sulkea %s\n"); + addPair("Exclude (unmatched) %s\n", L"Sulkea (verraton) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s muotoiltu %s ennallaan "); + addPair(" seconds ", L" sekuntia "); + addPair("%d min %d sec ", L"%d min %d sek "); + addPair("%s lines\n", L"%s linjat\n"); + addPair("Using default options file %s\n", L"Käyttämällä oletusasetuksia tiedosto %s\n"); + addPair("Opening HTML documentation %s\n", L"Avaaminen HTML asiakirjat %s\n"); + addPair("Invalid option file options:", L"Virheellinen vaihtoehto tiedosto vaihtoehtoja:"); + addPair("Invalid command line options:", L"Virheellinen komentorivin:"); + addPair("For help on options type 'astyle -h'", L"Apua vaihtoehdoista tyyppi 'astyle -h'"); + addPair("Cannot open options file", L"Ei voi avata vaihtoehtoja tiedostoa"); + addPair("Cannot open directory", L"Ei Open Directory"); + addPair("Cannot open HTML file %s\n", L"Ei voi avata HTML-tiedoston %s\n"); + addPair("Command execute failure", L"Suorita komento vika"); + addPair("Command is not installed", L"Komento ei ole asennettu"); + addPair("Missing filename in %s\n", L"Puuttuvat tiedostonimi %s\n"); + addPair("Recursive option with no wildcard", L"Rekursiivinen vaihtoehto ilman wildcard"); + addPair("Did you intend quote the filename", L"Oletko aio lainata tiedostonimi"); + addPair("No file to process %s\n", L"Ei tiedostoa käsitellä %s\n"); + addPair("Did you intend to use --recursive", L"Oliko aiot käyttää --recursive"); + addPair("Cannot process UTF-32 encoding", L"Ei voi käsitellä UTF-32 koodausta"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style on päättynyt"); +} + +French::French() // Française +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formaté %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Inchangée %s\n"); // should align with formatted + addPair("Directory %s\n", L"Répertoire %s\n"); + addPair("Exclude %s\n", L"Exclure %s\n"); + addPair("Exclude (unmatched) %s\n", L"Exclure (non appariés) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s formaté %s inchangée "); + addPair(" seconds ", L" seconde "); + addPair("%d min %d sec ", L"%d min %d sec "); + addPair("%s lines\n", L"%s lignes\n"); + addPair("Using default options file %s\n", L"Options par défaut utilisation du fichier %s\n"); + addPair("Opening HTML documentation %s\n", L"Ouverture documentation HTML %s\n"); + addPair("Invalid option file options:", L"Options Blancs option du fichier:"); + addPair("Invalid command line options:", L"Blancs options ligne de commande:"); + addPair("For help on options type 'astyle -h'", L"Pour de l'aide sur les options tapez 'astyle -h'"); + addPair("Cannot open options file", L"Impossible d'ouvrir le fichier d'options"); + addPair("Cannot open directory", L"Impossible d'ouvrir le répertoire"); + addPair("Cannot open HTML file %s\n", L"Impossible d'ouvrir le fichier HTML %s\n"); + addPair("Command execute failure", L"Exécuter échec de la commande"); + addPair("Command is not installed", L"Commande n'est pas installé"); + addPair("Missing filename in %s\n", L"Nom de fichier manquant dans %s\n"); + addPair("Recursive option with no wildcard", L"Option récursive sans joker"); + addPair("Did you intend quote the filename", L"Avez-vous l'intention de citer le nom de fichier"); + addPair("No file to process %s\n", L"Aucun fichier à traiter %s\n"); + addPair("Did you intend to use --recursive", L"Avez-vous l'intention d'utiliser --recursive"); + addPair("Cannot process UTF-32 encoding", L"Impossible de traiter codage UTF-32"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style a mis fin"); +} + +German::German() // Deutsch +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formatiert %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Unverändert %s\n"); // should align with formatted + addPair("Directory %s\n", L"Verzeichnis %s\n"); + addPair("Exclude %s\n", L"Ausschließen %s\n"); + addPair("Exclude (unmatched) %s\n", L"Ausschließen (unerreichte) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s formatiert %s unverändert "); + addPair(" seconds ", L" sekunden "); + addPair("%d min %d sec ", L"%d min %d sek "); + addPair("%s lines\n", L"%s linien\n"); + addPair("Using default options file %s\n", L"Mit Standard-Optionen Dat %s\n"); + addPair("Opening HTML documentation %s\n", L"Öffnen HTML-Dokumentation %s\n"); + addPair("Invalid option file options:", L"Ungültige Option Datei-Optionen:"); + addPair("Invalid command line options:", L"Ungültige Kommandozeilen-Optionen:"); + addPair("For help on options type 'astyle -h'", L"Für Hilfe zu den Optionen geben Sie 'astyle -h'"); + addPair("Cannot open options file", L"Kann nicht geöffnet werden Optionsdatei"); + addPair("Cannot open directory", L"Kann nicht geöffnet werden Verzeichnis"); + addPair("Cannot open HTML file %s\n", L"Kann nicht öffnen HTML-Datei %s\n"); + addPair("Command execute failure", L"Execute Befehl Scheitern"); + addPair("Command is not installed", L"Befehl ist nicht installiert"); + addPair("Missing filename in %s\n", L"Missing in %s Dateiname\n"); + addPair("Recursive option with no wildcard", L"Rekursive Option ohne Wildcard"); + addPair("Did you intend quote the filename", L"Haben Sie die Absicht Inhalte der Dateiname"); + addPair("No file to process %s\n", L"Keine Datei zu verarbeiten %s\n"); + addPair("Did you intend to use --recursive", L"Haben Sie verwenden möchten --recursive"); + addPair("Cannot process UTF-32 encoding", L"Nicht verarbeiten kann UTF-32 Codierung"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style ist beendet"); +} + +Greek::Greek() // ελληνικά +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"ΔιαμοÏφωμÎνη %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Αμετάβλητος %s\n"); // should align with formatted + addPair("Directory %s\n", L"Κατάλογος %s\n"); + addPair("Exclude %s\n", L"Αποκλείω %s\n"); + addPair("Exclude (unmatched) %s\n", L"Ausschließen (unerreichte) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s σχηματοποιημÎνη %s αμετάβλητες "); + addPair(" seconds ", L" δευτεÏόλεπτα "); + addPair("%d min %d sec ", L"%d λεπ %d δευ "); + addPair("%s lines\n", L"%s γÏαμμÎÏ‚\n"); + addPair("Using default options file %s\n", L"ΧÏησιμοποιώντας το αÏχείο Ï€ÏοεπιλεγμÎνες επιλογÎÏ‚ %s\n"); + addPair("Opening HTML documentation %s\n", L"Εγκαίνια ÎγγÏαφα HTML %s\n"); + addPair("Invalid option file options:", L"Μη ÎγκυÏες επιλογÎÏ‚ αÏχείου επιλογή:"); + addPair("Invalid command line options:", L"Μη ÎγκυÏη επιλογÎÏ‚ γÏαμμής εντολών:"); + addPair("For help on options type 'astyle -h'", L"Για βοήθεια σχετικά με το είδος επιλογÎÏ‚ 'astyle -h'"); + addPair("Cannot open options file", L"Δεν μποÏείτε να ανοίξετε το αÏχείο επιλογών"); + addPair("Cannot open directory", L"Δεν μποÏείτε να ανοίξετε τον κατάλογο"); + addPair("Cannot open HTML file %s\n", L"Δεν μποÏείτε να ανοίξετε το αÏχείο HTML %s\n"); + addPair("Command execute failure", L"Εντολή να εκτελÎσει την αποτυχία"); + addPair("Command is not installed", L"Η εντολή δεν Îχει εγκατασταθεί"); + addPair("Missing filename in %s\n", L"Λείπει το όνομα αÏχείου σε %s\n"); + addPair("Recursive option with no wildcard", L"ΑναδÏομικÎÏ‚ επιλογή χωÏίς μπαλαντÎÏ"); + addPair("Did you intend quote the filename", L"Μήπως σκοπεÏετε να αναφÎÏετε το όνομα του αÏχείου"); + addPair("No file to process %s\n", L"Δεν υπάÏχει αÏχείο για την επεξεÏγασία %s\n"); + addPair("Did you intend to use --recursive", L"Μήπως σκοπεÏετε να χÏησιμοποιήσετε --recursive"); + addPair("Cannot process UTF-32 encoding", L"δεν μποÏεί να επεξεÏγαστεί UTF-32 κωδικοποίηση"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style Îχει λήξει"); +} + +Hindi::Hindi() // हिनà¥à¤¦à¥€ +// build the translation vector in the Translation base class +{ + // NOTE: Scintilla based editors (CodeBlocks) cannot always edit Hindi. + // Use Visual Studio instead. + addPair("Formatted %s\n", L"सà¥à¤µà¤°à¥‚पित किया %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"अपरिवरà¥à¤¤à¤¿à¤¤ %s\n"); // should align with formatted + addPair("Directory %s\n", L"निरà¥à¤¦à¥‡à¤¶à¤¿à¤•ा %s\n"); + addPair("Exclude %s\n", L"निकालना %s\n"); + addPair("Exclude (unmatched) %s\n", L"अपवरà¥à¤œà¤¿à¤¤ (बेजोड़) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s सà¥à¤µà¤°à¥‚पित किया %s अपरिवरà¥à¤¤à¤¿à¤¤ "); + addPair(" seconds ", L" सेकंड "); + addPair("%d min %d sec ", L"%d मिनट %d सेकंड "); + addPair("%s lines\n", L"%s लाइनों\n"); + addPair("Using default options file %s\n", L"डिफ़ॉलà¥à¤Ÿ विकलà¥à¤ª का उपयोग कर फ़ाइल %s\n"); + addPair("Opening HTML documentation %s\n", L"à¤à¤šà¤Ÿà¥€à¤à¤®à¤à¤² पà¥à¤°à¤²à¥‡à¤–न खोलना %s\n"); + addPair("Invalid option file options:", L"अवैध विकलà¥à¤ª फ़ाइल विकलà¥à¤ª हैं:"); + addPair("Invalid command line options:", L"कमांड लाइन विकलà¥à¤ª अवैध:"); + addPair("For help on options type 'astyle -h'", L"विकलà¥à¤ªà¥‹à¤‚ पर मदद के लिठपà¥à¤°à¤•ार 'astyle -h'"); + addPair("Cannot open options file", L"विकलà¥à¤ª फ़ाइल नहीं खोल सकता है"); + addPair("Cannot open directory", L"निरà¥à¤¦à¥‡à¤¶à¤¿à¤•ा नहीं खोल सकता"); + addPair("Cannot open HTML file %s\n", L"HTML फ़ाइल नहीं खोल सकता %s\n"); + addPair("Command execute failure", L"आदेश विफलता निषà¥à¤ªà¤¾à¤¦à¤¿à¤¤"); + addPair("Command is not installed", L"कमान सà¥à¤¥à¤¾à¤ªà¤¿à¤¤ नहीं है"); + addPair("Missing filename in %s\n", L"लापता में फ़ाइलनाम %s\n"); + addPair("Recursive option with no wildcard", L"कोई वाइलà¥à¤¡à¤•ारà¥à¤¡ साथ पà¥à¤¨à¤°à¤¾à¤µà¤°à¥à¤¤à¥€ विकलà¥à¤ª"); + addPair("Did you intend quote the filename", L"कà¥à¤¯à¤¾ आप बोली फ़ाइलनाम का इरादा"); + addPair("No file to process %s\n", L"कोई फ़ाइल %s पà¥à¤°à¤•à¥à¤°à¤¿à¤¯à¤¾ के लिà¤\n"); + addPair("Did you intend to use --recursive", L"कà¥à¤¯à¤¾ आप उपयोग करना चाहते हैं --recursive"); + addPair("Cannot process UTF-32 encoding", L"UTF-32 कूटबनà¥à¤§à¤¨ पà¥à¤°à¤•à¥à¤°à¤¿à¤¯à¤¾ नहीं कर सकते"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style समापà¥à¤¤ किया है"); +} + +Hungarian::Hungarian() // Magyar +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formázott %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Változatlan %s\n"); // should align with formatted + addPair("Directory %s\n", L"CÃmjegyzék %s\n"); + addPair("Exclude %s\n", L"Kizár %s\n"); + addPair("Exclude (unmatched) %s\n", L"Escludere (senza pari) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s formázott %s változatlan "); + addPair(" seconds ", L" másodperc "); + addPair("%d min %d sec ", L"%d jeg %d más "); + addPair("%s lines\n", L"%s vonalak\n"); + addPair("Using default options file %s\n", L"Az alapértelmezett beállÃtások fájl %s\n"); + addPair("Opening HTML documentation %s\n", L"Nyitó HTML dokumentáció %s\n"); + addPair("Invalid option file options:", L"Érvénytelen opció fájlbeállÃtást:"); + addPair("Invalid command line options:", L"Érvénytelen parancssori opciók:"); + addPair("For help on options type 'astyle -h'", L"Ha segÃtségre van lehetÅ‘ség tÃpus 'astyle-h'"); + addPair("Cannot open options file", L"Nem lehet megnyitni beállÃtási fájlban"); + addPair("Cannot open directory", L"Nem lehet megnyitni könyvtár"); + addPair("Cannot open HTML file %s\n", L"Nem lehet megnyitni a HTML fájlt %s\n"); + addPair("Command execute failure", L"Command végre hiba"); + addPair("Command is not installed", L"Parancs nincs telepÃtve"); + addPair("Missing filename in %s\n", L"Hiányzó fájlnév %s\n"); + addPair("Recursive option with no wildcard", L"RekurzÃv kapcsolót nem wildcard"); + addPair("Did you intend quote the filename", L"Esetleg kÃvánja idézni a fájlnév"); + addPair("No file to process %s\n", L"Nincs fájl feldolgozása %s\n"); + addPair("Did you intend to use --recursive", L"Esetleg a használni kÃvánt --recursive"); + addPair("Cannot process UTF-32 encoding", L"Nem tudja feldolgozni UTF-32 kódolással"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style megszűnt"); +} + +Italian::Italian() // Italiano +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formattata %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Immutato %s\n"); // should align with formatted + addPair("Directory %s\n", L"Elenco %s\n"); + addPair("Exclude %s\n", L"Escludere %s\n"); + addPair("Exclude (unmatched) %s\n", L"Escludere (senza pari) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s ormattata %s immutato "); + addPair(" seconds ", L" secondo "); + addPair("%d min %d sec ", L"%d min %d seg "); + addPair("%s lines\n", L"%s linee\n"); + addPair("Using default options file %s\n", L"Utilizzando file delle opzioni di default %s\n"); + addPair("Opening HTML documentation %s\n", L"Apertura di documenti HTML %s\n"); + addPair("Invalid option file options:", L"Opzione non valida file delle opzioni:"); + addPair("Invalid command line options:", L"Opzioni della riga di comando non valido:"); + addPair("For help on options type 'astyle -h'", L"Per informazioni sulle opzioni di tipo 'astyle-h'"); + addPair("Cannot open options file", L"Impossibile aprire il file opzioni"); + addPair("Cannot open directory", L"Impossibile aprire la directory"); + addPair("Cannot open HTML file %s\n", L"Impossibile aprire il file HTML %s\n"); + addPair("Command execute failure", L"Esegui fallimento comando"); + addPair("Command is not installed", L"Il comando non è installato"); + addPair("Missing filename in %s\n", L"Nome del file mancante in %s\n"); + addPair("Recursive option with no wildcard", L"Opzione ricorsiva senza jolly"); + addPair("Did you intend quote the filename", L"Avete intenzione citare il nome del file"); + addPair("No file to process %s\n", L"Nessun file al processo %s\n"); + addPair("Did you intend to use --recursive", L"Hai intenzione di utilizzare --recursive"); + addPair("Cannot process UTF-32 encoding", L"Non è possibile processo di codifica UTF-32"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style ha terminato"); +} + +Japanese::Japanese() // 日本語 +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"フォーマット済ã¿ã® %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"変ã‚りã¾ã›ã‚“ %s\n"); // should align with formatted + addPair("Directory %s\n", L"ディレクトリ %s\n"); + addPair("Exclude %s\n", L"除外ã™ã‚‹ %s\n"); + addPair("Exclude (unmatched) %s\n", L"除外ã™ã‚‹ï¼ˆä¸€è‡´ã—ã¾ã›ã‚“) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s フフォーマット済ã¿ã® %s 変ã‚りã¾ã›ã‚“ "); + addPair(" seconds ", L" ç§’ "); + addPair("%d min %d sec ", L"%d 分 %d ç§’ "); + addPair("%s lines\n", L"%s ライン\n"); + addPair("Using default options file %s\n", L"デフォルトã®ã‚ªãƒ—ションファイルを使用ã—ã¦ã€ %s\n"); + addPair("Opening HTML documentation %s\n", L"オープニングHTMLドã‚ュメント %s\n"); + addPair("Invalid option file options:", L"無効ãªã‚ªãƒ—ションファイルã®ã‚ªãƒ—ション:"); + addPair("Invalid command line options:", L"無効ãªã‚³ãƒžãƒ³ãƒ‰ãƒ©ã‚¤ãƒ³ã‚ªãƒ—ション:"); + addPair("For help on options type 'astyle -h'", L"コオプションã®ç¨®é¡žã®ãƒ˜ãƒ«ãƒ—ã«ã¤ã„ã¦'astyle- h'を入力ã—ã¦ãã ã•ã„"); + addPair("Cannot open options file", L"オプションファイルを開ãã“ã¨ãŒã§ãã¾ã›ã‚“"); + addPair("Cannot open directory", L"ディレクトリを開ãã“ã¨ãŒã§ãã¾ã›ã‚“。"); + addPair("Cannot open HTML file %s\n", L"HTMLファイルを開ãã“ã¨ãŒã§ãã¾ã›ã‚“ %s\n"); + addPair("Command execute failure", L"コマンドãŒå¤±æ•—を実行ã—ã¾ã™"); + addPair("Command is not installed", L"コマンドãŒã‚¤ãƒ³ã‚¹ãƒˆãƒ¼ãƒ«ã•れã¦ã„ã¾ã›ã‚“"); + addPair("Missing filename in %s\n", L"%s ã§ã€ãƒ•ァイルåãŒã‚りã¾ã›ã‚“\n"); + addPair("Recursive option with no wildcard", L"無ワイルドカードを使用ã—ã¦å†å¸°çš„ãªã‚ªãƒ—ション"); + addPair("Did you intend quote the filename", L"ã‚ãªãŸã¯ãƒ•ァイルåを引用ã™ã‚‹ã¤ã‚‚りã§ã—ãŸ"); + addPair("No file to process %s\n", L"ã„ã„ãˆãƒ•ァイルã¯å‡¦ç†ã—ãªã„よã†ã« %s\n"); + addPair("Did you intend to use --recursive", L"ã‚ãªãŸã¯--recursive使用ã™ã‚‹ã¤ã‚‚りã§ã—ãŸ"); + addPair("Cannot process UTF-32 encoding", L"UTF - 32エンコーディングを処ç†ã§ãã¾ã›ã‚“"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style 終了ã—ã¾ã—ãŸ"); +} + +Korean::Korean() // 한êµì˜ +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"ìˆ˜ì •ë¨ %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"ë³€ê²½ì—†ìŒ %s\n"); // should align with formatted + addPair("Directory %s\n", L"ë””ë ‰í† ë¦¬ %s\n"); + addPair("Exclude %s\n", L"ì œì™¸ë¨ %s\n"); + addPair("Exclude (unmatched) %s\n", L"ì œì™¸ (NO ì¼ì¹˜) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s ìˆ˜ì •ë¨ %s ë³€ê²½ì—†ìŒ "); + addPair(" seconds ", L" ì´ˆ "); + addPair("%d min %d sec ", L"%d ë¶„ %d ì´ˆ "); + addPair("%s lines\n", L"%s ë¼ì¸\n"); + addPair("Using default options file %s\n", L"기본 구성 파ì¼ì„ 사용 %s\n"); + addPair("Opening HTML documentation %s\n", L"HTML 문서를 열기 %s\n"); + addPair("Invalid option file options:", L"ìž˜ëª»ëœ êµ¬ì„± íŒŒì¼ ì˜µì…˜ :"); + addPair("Invalid command line options:", L"ìž˜ëª»ëœ ëª…ë ¹ì¤„ 옵션 :"); + addPair("For help on options type 'astyle -h'", L"ë„움ë§ì„ ë³´ë ¤ë©´ 옵션 ìœ í˜• 'astyle - H'를 사용합니다"); + addPair("Cannot open options file", L"구성 파ì¼ì„ ì—´ 수 없습니다"); + addPair("Cannot open directory", L"ë””ë ‰í† ë¦¬ë¥¼ ì—´ì§€ 못했습니다"); + addPair("Cannot open HTML file %s\n", L"HTML 파ì¼ì„ ì—´ 수 없습니다 %s\n"); + addPair("Command execute failure", L"ëª…ë ¹ 실패를 실행"); + addPair("Command is not installed", L"ëª…ë ¹ì´ ì„¤ì¹˜ë˜ì–´ 있지 않습니다"); + addPair("Missing filename in %s\n", L"%s ì—서 누ë½ëœ íŒŒì¼ ì´ë¦„\n"); + addPair("Recursive option with no wildcard", L"와ì¼ë“œ ì¹´ë“œì—†ì´ ìž¬ê·€ 옵션"); + addPair("Did you intend quote the filename", L"ë‹¹ì‹ ì€ íŒŒì¼ ì´ë¦„ì„ ì¸ìš©í•˜ê³ ìží•˜ë‚˜ìš”"); + addPair("No file to process %s\n", L"ì²˜ë¦¬í• íŒŒì¼ì´ 없습니다 %s\n"); + addPair("Did you intend to use --recursive", L"--recursive 를 ì‚¬ìš©í•˜ê³ ìž í•˜ì‹ë‹ˆê¹Œ"); + addPair("Cannot process UTF-32 encoding", L"UTF-32 ì¸ì½”ë”©ì„ ì²˜ë¦¬í• ìˆ˜ 없습니다"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style를 종료합니다"); +} + +Norwegian::Norwegian() // Norsk +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formatert %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Uendret %s\n"); // should align with formatted + addPair("Directory %s\n", L"Katalog %s\n"); + addPair("Exclude %s\n", L"Ekskluder %s\n"); + addPair("Exclude (unmatched) %s\n", L"Ekskluder (uovertruffen) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s formatert %s uendret "); + addPair(" seconds ", L" sekunder "); + addPair("%d min %d sec ", L"%d min %d sek? "); + addPair("%s lines\n", L"%s linjer\n"); + addPair("Using default options file %s\n", L"Ved hjelp av standardalternativer fil %s\n"); + addPair("Opening HTML documentation %s\n", L"Ã…pning HTML dokumentasjon %s\n"); + addPair("Invalid option file options:", L"Ugyldige alternativ filalternativer:"); + addPair("Invalid command line options:", L"Kommandolinjevalg Ugyldige:"); + addPair("For help on options type 'astyle -h'", L"For hjelp til alternativer type 'astyle -h'"); + addPair("Cannot open options file", L"Kan ikke Ã¥pne alternativer fil"); + addPair("Cannot open directory", L"Kan ikke Ã¥pne katalog"); + addPair("Cannot open HTML file %s\n", L"Kan ikke Ã¥pne HTML-fil %s\n"); + addPair("Command execute failure", L"Command utføre svikt"); + addPair("Command is not installed", L"Command er ikke installert"); + addPair("Missing filename in %s\n", L"Mangler filnavn i %s\n"); + addPair("Recursive option with no wildcard", L"Rekursiv alternativ uten wildcard"); + addPair("Did you intend quote the filename", L"Har du tenkt sitere filnavnet"); + addPair("No file to process %s\n", L"Ingen fil Ã¥ behandle %s\n"); + addPair("Did you intend to use --recursive", L"Har du tenkt Ã¥ bruke --recursive"); + addPair("Cannot process UTF-32 encoding", L"Kan ikke behandle UTF-32 koding"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style har avsluttet"); +} + +Polish::Polish() // Polski +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Sformatowany %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Niezmienione %s\n"); // should align with formatted + addPair("Directory %s\n", L"Katalog %s\n"); + addPair("Exclude %s\n", L"Wykluczać %s\n"); + addPair("Exclude (unmatched) %s\n", L"Wyklucz (niezrównany) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s sformatowany %s niezmienione "); + addPair(" seconds ", L" sekund "); + addPair("%d min %d sec ", L"%d min %d sek "); + addPair("%s lines\n", L"%s linii\n"); + addPair("Using default options file %s\n", L"Korzystanie z domyÅ›lnej opcji %s plik\n"); + addPair("Opening HTML documentation %s\n", L"Otwarcie dokumentacji HTML %s\n"); + addPair("Invalid option file options:", L"NieprawidÅ‚owy opcji pliku opcji:"); + addPair("Invalid command line options:", L"NieprawidÅ‚owe opcje wiersza polecenia:"); + addPair("For help on options type 'astyle -h'", L"Aby uzyskać pomoc od rodzaju opcji 'astyle -h'"); + addPair("Cannot open options file", L"Nie można otworzyć pliku opcji"); + addPair("Cannot open directory", L"Nie można otworzyć katalogu"); + addPair("Cannot open HTML file %s\n", L"Nie można otworzyć pliku HTML %s\n"); + addPair("Command execute failure", L"Wykonaj polecenia niepowodzenia"); + addPair("Command is not installed", L"Polecenie nie jest zainstalowany"); + addPair("Missing filename in %s\n", L"Brakuje pliku w %s\n"); + addPair("Recursive option with no wildcard", L"Rekurencyjne opcja bez symboli"); + addPair("Did you intend quote the filename", L"Czy zamierza Pan podać nazwÄ™ pliku"); + addPair("No file to process %s\n", L"Brak pliku do procesu %s\n"); + addPair("Did you intend to use --recursive", L"Czy masz zamiar używać --recursive"); + addPair("Cannot process UTF-32 encoding", L"Nie można procesu kodowania UTF-32"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style zostaÅ‚ zakoÅ„czony"); +} + +Portuguese::Portuguese() // Português +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formatado %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Inalterado %s\n"); // should align with formatted + addPair("Directory %s\n", L"Diretório %s\n"); + addPair("Exclude %s\n", L"Excluir %s\n"); + addPair("Exclude (unmatched) %s\n", L"Excluir (incomparável) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s formatado %s inalterado "); + addPair(" seconds ", L" segundo "); + addPair("%d min %d sec ", L"%d min %d seg "); + addPair("%s lines\n", L"%s linhas\n"); + addPair("Using default options file %s\n", L"Usando o arquivo de opções padrão %s\n"); + addPair("Opening HTML documentation %s\n", L"Abrindo a documentação HTML %s\n"); + addPair("Invalid option file options:", L"Opções de arquivo inválido opção:"); + addPair("Invalid command line options:", L"Opções de linha de comando inválida:"); + addPair("For help on options type 'astyle -h'", L"Para obter ajuda sobre as opções de tipo 'astyle -h'"); + addPair("Cannot open options file", L"Não é possÃvel abrir arquivo de opções"); + addPair("Cannot open directory", L"Não é possÃvel abrir diretório"); + addPair("Cannot open HTML file %s\n", L"Não é possÃvel abrir arquivo HTML %s\n"); + addPair("Command execute failure", L"Executar falha de comando"); + addPair("Command is not installed", L"Comando não está instalado"); + addPair("Missing filename in %s\n", L"Filename faltando em %s\n"); + addPair("Recursive option with no wildcard", L"Opção recursiva sem curinga"); + addPair("Did you intend quote the filename", L"Será que você pretende citar o nome do arquivo"); + addPair("No file to process %s\n", L"Nenhum arquivo para processar %s\n"); + addPair("Did you intend to use --recursive", L"Será que você pretende usar --recursive"); + addPair("Cannot process UTF-32 encoding", L"Não pode processar a codificação UTF-32"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style terminou"); +} + +Romanian::Romanian() // Română +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formatat %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Neschimbat %s\n"); // should align with formatted + addPair("Directory %s\n", L"Director %s\n"); + addPair("Exclude %s\n", L"ExcludeÈ›i %s\n"); + addPair("Exclude (unmatched) %s\n", L"ExcludeÈ›i (necompensată) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s formatat %s neschimbat "); + addPair(" seconds ", L" secunde "); + addPair("%d min %d sec ", L"%d min %d sec "); + addPair("%s lines\n", L"%s linii\n"); + addPair("Using default options file %s\n", L"FiÈ™ier folosind opÈ›iunile implicite %s\n"); + addPair("Opening HTML documentation %s\n", L"DocumentaÈ›ie HTML deschidere %s\n"); + addPair("Invalid option file options:", L"OpÈ›iuni de opÈ›iune de fiÈ™ier nevalide:"); + addPair("Invalid command line options:", L"OpÈ›iuni de linie de comandă nevalide:"); + addPair("For help on options type 'astyle -h'", L"Pentru ajutor cu privire la tipul de opÈ›iuni 'astyle -h'"); + addPair("Cannot open options file", L"Nu se poate deschide fiÈ™ierul de opÈ›iuni"); + addPair("Cannot open directory", L"Nu se poate deschide directorul"); + addPair("Cannot open HTML file %s\n", L"Nu se poate deschide fiÈ™ierul HTML %s\n"); + addPair("Command execute failure", L"Comandă executa eÈ™ec"); + addPair("Command is not installed", L"Comanda nu este instalat"); + addPair("Missing filename in %s\n", L"Lipsă nume de fiÈ™ier %s\n"); + addPair("Recursive option with no wildcard", L"OpÈ›iunea recursiv cu nici un wildcard"); + addPair("Did you intend quote the filename", L"V-intentionati cita numele de fiÈ™ier"); + addPair("No file to process %s\n", L"Nu există un fiÈ™ier pentru a procesa %s\n"); + addPair("Did you intend to use --recursive", L"V-aÈ›i intenÈ›ionaÈ›i să utilizaÈ›i --recursive"); + addPair("Cannot process UTF-32 encoding", L"Nu se poate procesa codificarea UTF-32"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style a terminat"); +} + +Russian::Russian() // руÑÑкий +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Форматированный %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"без изменений %s\n"); // should align with formatted + addPair("Directory %s\n", L"каталог %s\n"); + addPair("Exclude %s\n", L"иÑключать %s\n"); + addPair("Exclude (unmatched) %s\n", L"ИÑключить (непревзойденный) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s Форматированный %s без изменений "); + addPair(" seconds ", L" Ñекунды "); + addPair("%d min %d sec ", L"%d мин %d Ñек "); + addPair("%s lines\n", L"%s линий\n"); + addPair("Using default options file %s\n", L"ИÑпользование опции по умолчанию файл %s\n"); + addPair("Opening HTML documentation %s\n", L"Открытие HTML документации %s\n"); + addPair("Invalid option file options:", L"ÐедопуÑтимый файл опций опцию:"); + addPair("Invalid command line options:", L"ÐедопуÑтимые параметры командной Ñтроки:"); + addPair("For help on options type 'astyle -h'", L"Ð”Ð»Ñ Ð¿Ð¾Ð»ÑƒÑ‡ÐµÐ½Ð¸Ñ Ñправки по 'astyle -h' опций типа"); + addPair("Cannot open options file", L"Ðе удаетÑÑ Ð¾Ñ‚ÐºÑ€Ñ‹Ñ‚ÑŒ файл параметров"); + addPair("Cannot open directory", L"Ðе могу открыть каталог"); + addPair("Cannot open HTML file %s\n", L"Ðе удаетÑÑ Ð¾Ñ‚ÐºÑ€Ñ‹Ñ‚ÑŒ файл HTML %s\n"); + addPair("Command execute failure", L"Выполнить команду недоÑтаточноÑти"); + addPair("Command is not installed", L"Ðе уÑтановлен Команда"); + addPair("Missing filename in %s\n", L"ОтÑутÑтвует Ð¸Ð¼Ñ Ñ„Ð°Ð¹Ð»Ð° в %s\n"); + addPair("Recursive option with no wildcard", L"РекурÑивный вариант без каких-либо шаблона"); + addPair("Did you intend quote the filename", L"Ð’Ñ‹ намерены цитатой файла"); + addPair("No file to process %s\n", L"Ðет файлов Ð´Ð»Ñ Ð¾Ð±Ñ€Ð°Ð±Ð¾Ñ‚ÐºÐ¸ %s\n"); + addPair("Did you intend to use --recursive", L"Ðеужели вы ÑобираетеÑÑŒ иÑпользовать --recursive"); + addPair("Cannot process UTF-32 encoding", L"Ðе удаетÑÑ Ð¾Ð±Ñ€Ð°Ð±Ð¾Ñ‚Ð°Ñ‚ÑŒ UTF-32 кодировке"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style прекратил"); +} + +Spanish::Spanish() // Español +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formato %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Inalterado %s\n"); // should align with formatted + addPair("Directory %s\n", L"Directorio %s\n"); + addPair("Exclude %s\n", L"Excluir %s\n"); + addPair("Exclude (unmatched) %s\n", L"Excluir (incomparable) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s formato %s inalterado "); + addPair(" seconds ", L" segundo "); + addPair("%d min %d sec ", L"%d min %d seg "); + addPair("%s lines\n", L"%s lÃneas\n"); + addPair("Using default options file %s\n", L"Uso de las opciones por defecto del archivo %s\n"); + addPair("Opening HTML documentation %s\n", L"Apertura de documentación HTML %s\n"); + addPair("Invalid option file options:", L"Opción no válida opciones de archivo:"); + addPair("Invalid command line options:", L"No válido opciones de lÃnea de comando:"); + addPair("For help on options type 'astyle -h'", L"Para obtener ayuda sobre las opciones tipo 'astyle -h'"); + addPair("Cannot open options file", L"No se puede abrir el archivo de opciones"); + addPair("Cannot open directory", L"No se puede abrir el directorio"); + addPair("Cannot open HTML file %s\n", L"No se puede abrir el archivo HTML %s\n"); + addPair("Command execute failure", L"Ejecutar el fracaso de comandos"); + addPair("Command is not installed", L"El comando no está instalado"); + addPair("Missing filename in %s\n", L"Falta nombre del archivo en %s\n"); + addPair("Recursive option with no wildcard", L"Recursiva opción sin comodÃn"); + addPair("Did you intend quote the filename", L"Se tiene la intención de citar el nombre de archivo"); + addPair("No file to process %s\n", L"No existe el fichero a procesar %s\n"); + addPair("Did you intend to use --recursive", L"Se va a utilizar --recursive"); + addPair("Cannot process UTF-32 encoding", L"No se puede procesar la codificación UTF-32"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style ha terminado"); +} + +Swedish::Swedish() // Svenska +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"Formaterade %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"Oförändrade %s\n"); // should align with formatted + addPair("Directory %s\n", L"Katalog %s\n"); + addPair("Exclude %s\n", L"Uteslut %s\n"); + addPair("Exclude (unmatched) %s\n", L"Uteslut (oöverträffad) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s formaterade %s oförändrade "); + addPair(" seconds ", L" sekunder "); + addPair("%d min %d sec ", L"%d min %d sek "); + addPair("%s lines\n", L"%s linjer\n"); + addPair("Using default options file %s\n", L"Använda standardalternativ fil %s\n"); + addPair("Opening HTML documentation %s\n", L"Öppna HTML-dokumentation %s\n"); + addPair("Invalid option file options:", L"Ogiltigt alternativ fil alternativ:"); + addPair("Invalid command line options:", L"Ogiltig kommandoraden alternativ:"); + addPair("For help on options type 'astyle -h'", L"För hjälp om alternativ typ 'astyle -h'"); + addPair("Cannot open options file", L"Kan inte öppna inställningsfilen"); + addPair("Cannot open directory", L"Kan inte öppna katalog"); + addPair("Cannot open HTML file %s\n", L"Kan inte öppna HTML-filen %s\n"); + addPair("Command execute failure", L"Utför kommando misslyckande"); + addPair("Command is not installed", L"Kommandot är inte installerat"); + addPair("Missing filename in %s\n", L"Saknade filnamn i %s\n"); + addPair("Recursive option with no wildcard", L"Rekursiva alternativ utan jokertecken"); + addPair("Did you intend quote the filename", L"Visste du tänker citera filnamnet"); + addPair("No file to process %s\n", L"Ingen fil att bearbeta %s\n"); + addPair("Did you intend to use --recursive", L"Har du för avsikt att använda --recursive"); + addPair("Cannot process UTF-32 encoding", L"Kan inte hantera UTF-32 kodning"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style har upphört"); +} + +Ukrainian::Ukrainian() // УкраїнÑький +// build the translation vector in the Translation base class +{ + addPair("Formatted %s\n", L"форматований %s\n"); // should align with unchanged + addPair("Unchanged %s\n", L"без змін %s\n"); // should align with formatted + addPair("Directory %s\n", L"Каталог %s\n"); + addPair("Exclude %s\n", L"Виключити %s\n"); + addPair("Exclude (unmatched) %s\n", L"Виключити (неперевершений) %s\n"); + addPair(" %s formatted %s unchanged ", L" %s відформатований %s без змін "); + addPair(" seconds ", L" Ñекунди "); + addPair("%d min %d sec ", L"%d хви %d cek "); + addPair("%s lines\n", L"%s ліній\n"); + addPair("Using default options file %s\n", L"ВикориÑÑ‚Ð°Ð½Ð½Ñ Ñ„Ð°Ð¹Ð»Ñ–Ð² опцій за замовчуваннÑм %s\n"); + addPair("Opening HTML documentation %s\n", L"Ð’Ñ–Ð´ÐºÑ€Ð¸Ñ‚Ñ‚Ñ HTML документації %s\n"); + addPair("Invalid option file options:", L"ÐеприпуÑтимий файл опцій опцію:"); + addPair("Invalid command line options:", L"ÐеприпуÑтима параметри командного Ñ€Ñдка:"); + addPair("For help on options type 'astyle -h'", L"Ð”Ð»Ñ Ð¾Ñ‚Ñ€Ð¸Ð¼Ð°Ð½Ð½Ñ Ð´Ð¾Ð²Ñ–Ð´ÐºÐ¸ по 'astyle -h' опцій типу"); + addPair("Cannot open options file", L"Ðе вдаєтьÑÑ Ð²Ñ–Ð´ÐºÑ€Ð¸Ñ‚Ð¸ файл параметрів"); + addPair("Cannot open directory", L"Ðе можу відкрити каталог"); + addPair("Cannot open HTML file %s\n", L"Ðе вдаєтьÑÑ Ð²Ñ–Ð´ÐºÑ€Ð¸Ñ‚Ð¸ файл HTML %s\n"); + addPair("Command execute failure", L"Виконати команду недоÑтатноÑті"); + addPair("Command is not installed", L"Ðе вÑтановлений Команда"); + addPair("Missing filename in %s\n", L"ВідÑÑƒÑ‚Ð½Ñ Ð½Ð°Ð·Ð²Ð° файлу в %s\n"); + addPair("Recursive option with no wildcard", L"РекурÑивний варіант без будь-Ñких шаблону"); + addPair("Did you intend quote the filename", L"Ви маєте намір цитатою файлу"); + addPair("No file to process %s\n", L"Ðемає файлів Ð´Ð»Ñ Ð¾Ð±Ñ€Ð¾Ð±ÐºÐ¸ %s\n"); + addPair("Did you intend to use --recursive", L"Ðевже ви збираєтеÑÑ Ð²Ð¸ÐºÐ¾Ñ€Ð¸Ñтовувати --recursive"); + addPair("Cannot process UTF-32 encoding", L"Ðе вдаєтьÑÑ Ð¾Ð±Ñ€Ð¾Ð±Ð¸Ñ‚Ð¸ UTF-32 кодуванні"); + addPair("\nArtistic Style has terminated", L"\nArtistic Style припинив"); +} + + +#endif // ASTYLE_LIB + +} // end of namespace astyle + diff --git a/astyle/src/ASLocalizer.h b/astyle/src/ASLocalizer.h new file mode 100755 index 0000000000000000000000000000000000000000..c62f3a1bf711f2e29466e0a7b7913d9ee0f0cac3 --- /dev/null +++ b/astyle/src/ASLocalizer.h @@ -0,0 +1,159 @@ +// ASLocalizer.h +// Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. +// This code is licensed under the MIT License. +// License.md describes the conditions under which this software may be distributed. + + +#ifndef ASLOCALIZER_H +#define ASLOCALIZER_H + +#include <string> +#include <vector> + +namespace astyle { + +using namespace std; + +#ifndef ASTYLE_LIB + +//----------------------------------------------------------------------------- +// ASLocalizer class for console build. +// This class encapsulates all language-dependent settings and is a +// generalization of the C locale concept. +//----------------------------------------------------------------------------- +class Translation; + +class ASLocalizer +{ +public: // functions + ASLocalizer(); + virtual ~ASLocalizer(); + string getLanguageID() const; + const Translation* getTranslationClass() const; +#ifdef _WIN32 + void setLanguageFromLCID(size_t lcid); +#endif + void setLanguageFromName(const char* langID); + const char* settext(const char* textIn) const; + +private: // functions + void setTranslationClass(); + +private: // variables + Translation* m_translation; // pointer to a polymorphic Translation class + string m_langID; // language identifier from the locale + string m_subLangID; // sub language identifier, if needed + string m_localeName; // name of the current locale (Linux only) + size_t m_lcid; // LCID of the user locale (Windows only) +}; + +//---------------------------------------------------------------------------- +// Translation base class. +//---------------------------------------------------------------------------- + +class Translation +// This base class is inherited by the language translation classes. +// Polymorphism is used to call the correct language translator. +// This class contains the translation vector and settext translation method. +// The language vector is built by the language sub classes. +// NOTE: This class must have virtual methods for typeid() to work. +// typeid() is used by AStyleTestI18n_Localizer.cpp. +{ +public: + Translation() {} + virtual ~Translation() {} + string convertToMultiByte(const wstring& wideStr) const; + size_t getTranslationVectorSize() const; + bool getWideTranslation(const string& stringIn, wstring& wideOut) const; + string& translate(const string& stringIn) const; + +protected: + void addPair(const string& english, const wstring& translated); + // variables + vector<pair<string, wstring> > m_translation; // translation vector + +private: + mutable string m_mbTranslation; +}; + +//---------------------------------------------------------------------------- +// Translation classes +// One class for each language. +// These classes have only a constructor which builds the language vector. +//---------------------------------------------------------------------------- + +class Bulgarian : public Translation +{ public: Bulgarian(); }; + +class ChineseSimplified : public Translation +{ public: ChineseSimplified(); }; + +class ChineseTraditional : public Translation +{ public: ChineseTraditional(); }; + +class Dutch : public Translation +{ public: Dutch(); }; + +class English : public Translation +{ public: English(); }; + +class Estonian : public Translation +{ public: Estonian(); }; + +class Finnish : public Translation +{ public: Finnish(); }; + +class French : public Translation +{ public: French(); }; + +class German : public Translation +{ public: German(); }; + +class Greek : public Translation +{ public: Greek(); }; + +class Hindi : public Translation +{ public: Hindi(); }; + +class Hungarian : public Translation +{ public: Hungarian(); }; + +class Italian : public Translation +{ public: Italian(); }; + +class Japanese : public Translation +{ public: Japanese(); }; + +class Korean : public Translation +{ public: Korean(); }; + +class Norwegian : public Translation +{ public: Norwegian(); }; + +class Polish : public Translation +{ public: Polish(); }; + +class Portuguese : public Translation +{ public: Portuguese(); }; + +class Romanian : public Translation +{ public: Romanian(); }; + +class Russian : public Translation +{ public: Russian(); }; + +class Spanish : public Translation +{ public: Spanish(); }; + +class Swedish : public Translation +{ public: Swedish(); }; + +class Ukrainian : public Translation +{ public: Ukrainian(); }; + + +#endif // ASTYLE_LIB + +} // namespace astyle + +#endif // ASLOCALIZER_H diff --git a/astyle/src/ASResource.cpp b/astyle/src/ASResource.cpp new file mode 100755 index 0000000000000000000000000000000000000000..f814bdf18ea287aea56e102be7dc56198dce385b --- /dev/null +++ b/astyle/src/ASResource.cpp @@ -0,0 +1,833 @@ +// ASResource.cpp +// Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. +// This code is licensed under the MIT License. +// License.md describes the conditions under which this software may be distributed. + +//----------------------------------------------------------------------------- +// headers +//----------------------------------------------------------------------------- + +#include "astyle.h" +#include <algorithm> + +//----------------------------------------------------------------------------- +// astyle namespace +//----------------------------------------------------------------------------- + +namespace astyle { +// +const string ASResource::_AS_EXCEPT = string("__except"); +const string ASResource::_AS_FINALLY = string("__finally"); +const string ASResource::_AS_TRY = string("__try"); +const string ASResource::AS_ADD = string("add"); +const string ASResource::AS_AUTO = string("auto"); +const string ASResource::AS_AUTORELEASEPOOL = string("autoreleasepool"); +const string ASResource::AS_CASE = string("case"); +const string ASResource::AS_CATCH = string("catch"); +const string ASResource::AS_CLASS = string("class"); +const string ASResource::AS_CONST = string("const"); +const string ASResource::AS_CONST_CAST = string("const_cast"); +const string ASResource::AS_DEFAULT = string("default"); +const string ASResource::AS_DELEGATE = string("delegate"); +const string ASResource::AS_DELETE = string("delete"); +const string ASResource::AS_DO = string("do"); +const string ASResource::AS_DYNAMIC_CAST = string("dynamic_cast"); +const string ASResource::AS_ELSE = string("else"); +const string ASResource::AS_END = string("end"); +const string ASResource::AS_ENUM = string("enum"); +const string ASResource::AS_EXTERN = string("extern"); +const string ASResource::AS_FINALLY = string("finally"); +const string ASResource::AS_FIXED = string("fixed"); +const string ASResource::AS_FOR = string("for"); +const string ASResource::AS_FOREACH = string("foreach"); +const string ASResource::AS_FOREVER = string("forever"); +const string ASResource::AS_GET = string("get"); +const string ASResource::AS_IF = string("if"); +const string ASResource::AS_INTERFACE = string("interface"); +const string ASResource::AS_INTERRUPT = string("interrupt"); +const string ASResource::AS_LET = string("let"); +const string ASResource::AS_LOCK = string("lock"); +const string ASResource::AS_MODULE = string("module"); // CORBA IDL module definition +const string ASResource::AS_NAMESPACE = string("namespace"); +const string ASResource::AS_NEW = string("new"); +const string ASResource::AS_NOEXCEPT = string("noexcept"); +const string ASResource::AS_NS_DURING = string("NS_DURING"); +const string ASResource::AS_NS_HANDLER = string("NS_HANDLER"); +const string ASResource::AS_OPERATOR = string("operator"); +const string ASResource::AS_OVERRIDE = string("override"); +const string ASResource::AS_PRIVATE = string("private"); +const string ASResource::AS_PROTECTED = string("protected"); +const string ASResource::AS_PUBLIC = string("public"); +const string ASResource::AS_QFOREACH = string("Q_FOREACH"); +const string ASResource::AS_QFOREVER = string("Q_FOREVER"); +const string ASResource::AS_REINTERPRET_CAST = string("reinterpret_cast"); +const string ASResource::AS_REMOVE = string("remove"); +const string ASResource::AS_SEALED = string("sealed"); +const string ASResource::AS_SELECTOR = string("selector"); +const string ASResource::AS_SET = string("set"); +const string ASResource::AS_STATIC = string("static"); +const string ASResource::AS_STATIC_CAST = string("static_cast"); +const string ASResource::AS_STRUCT = string("struct"); +const string ASResource::AS_SWITCH = string("switch"); +const string ASResource::AS_SYNCHRONIZED = string("synchronized"); +const string ASResource::AS_TEMPLATE = string("template"); +const string ASResource::AS_THROW = string("throw"); +const string ASResource::AS_THROWS = string("throws"); +const string ASResource::AS_TRY = string("try"); +const string ASResource::AS_UNCHECKED = string("unchecked"); +const string ASResource::AS_UNION = string("union"); +const string ASResource::AS_UNSAFE = string("unsafe"); +const string ASResource::AS_USING = string("using"); +const string ASResource::AS_VOLATILE = string("volatile"); +const string ASResource::AS_WHERE = string("where"); +const string ASResource::AS_WHILE = string("while"); + +const string ASResource::AS_ASM = string("asm"); +const string ASResource::AS__ASM__ = string("__asm__"); +const string ASResource::AS_MS_ASM = string("_asm"); +const string ASResource::AS_MS__ASM = string("__asm"); + +const string ASResource::AS_BAR_DEFINE = string("#define"); +const string ASResource::AS_BAR_INCLUDE = string("#include"); +const string ASResource::AS_BAR_IF = string("#if"); +const string ASResource::AS_BAR_EL = string("#el"); +const string ASResource::AS_BAR_ENDIF = string("#endif"); + +const string ASResource::AS_OPEN_BRACE = string("{"); +const string ASResource::AS_CLOSE_BRACE = string("}"); +const string ASResource::AS_OPEN_LINE_COMMENT = string("//"); +const string ASResource::AS_OPEN_COMMENT = string("/*"); +const string ASResource::AS_CLOSE_COMMENT = string("*/"); + +const string ASResource::AS_ASSIGN = string("="); +const string ASResource::AS_PLUS_ASSIGN = string("+="); +const string ASResource::AS_MINUS_ASSIGN = string("-="); +const string ASResource::AS_MULT_ASSIGN = string("*="); +const string ASResource::AS_DIV_ASSIGN = string("/="); +const string ASResource::AS_MOD_ASSIGN = string("%="); +const string ASResource::AS_OR_ASSIGN = string("|="); +const string ASResource::AS_AND_ASSIGN = string("&="); +const string ASResource::AS_XOR_ASSIGN = string("^="); +const string ASResource::AS_GR_GR_ASSIGN = string(">>="); +const string ASResource::AS_LS_LS_ASSIGN = string("<<="); +const string ASResource::AS_GR_GR_GR_ASSIGN = string(">>>="); +const string ASResource::AS_LS_LS_LS_ASSIGN = string("<<<="); +const string ASResource::AS_GCC_MIN_ASSIGN = string("<?"); +const string ASResource::AS_GCC_MAX_ASSIGN = string(">?"); + +const string ASResource::AS_RETURN = string("return"); +const string ASResource::AS_CIN = string("cin"); +const string ASResource::AS_COUT = string("cout"); +const string ASResource::AS_CERR = string("cerr"); + +const string ASResource::AS_EQUAL = string("=="); +const string ASResource::AS_PLUS_PLUS = string("++"); +const string ASResource::AS_MINUS_MINUS = string("--"); +const string ASResource::AS_NOT_EQUAL = string("!="); +const string ASResource::AS_GR_EQUAL = string(">="); +const string ASResource::AS_GR_GR = string(">>"); +const string ASResource::AS_GR_GR_GR = string(">>>"); +const string ASResource::AS_LS_EQUAL = string("<="); +const string ASResource::AS_LS_LS = string("<<"); +const string ASResource::AS_LS_LS_LS = string("<<<"); +const string ASResource::AS_QUESTION_QUESTION = string("??"); +const string ASResource::AS_LAMBDA = string("=>"); // C# lambda expression arrow +const string ASResource::AS_ARROW = string("->"); +const string ASResource::AS_AND = string("&&"); +const string ASResource::AS_OR = string("||"); +const string ASResource::AS_SCOPE_RESOLUTION = string("::"); + +const string ASResource::AS_PLUS = string("+"); +const string ASResource::AS_MINUS = string("-"); +const string ASResource::AS_MULT = string("*"); +const string ASResource::AS_DIV = string("/"); +const string ASResource::AS_MOD = string("%"); +const string ASResource::AS_GR = string(">"); +const string ASResource::AS_LS = string("<"); +const string ASResource::AS_NOT = string("!"); +const string ASResource::AS_BIT_OR = string("|"); +const string ASResource::AS_BIT_AND = string("&"); +const string ASResource::AS_BIT_NOT = string("~"); +const string ASResource::AS_BIT_XOR = string("^"); +const string ASResource::AS_QUESTION = string("?"); +const string ASResource::AS_COLON = string(":"); +const string ASResource::AS_COMMA = string(","); +const string ASResource::AS_SEMICOLON = string(";"); + +/** + * Sort comparison function. + * Compares the length of the value of pointers in the vectors. + * The LONGEST strings will be first in the vector. + * + * @param a and b, the string pointers to be compared. + */ +bool sortOnLength(const string* a, const string* b) +{ + return (*a).length() > (*b).length(); +} + +/** + * Sort comparison function. + * Compares the value of pointers in the vectors. + * + * @param a and b, the string pointers to be compared. + */ +bool sortOnName(const string* a, const string* b) +{ + return *a < *b; +} + +/** + * Build the vector of assignment operators. + * Used by BOTH ASFormatter.cpp and ASBeautifier.cpp + * + * @param assignmentOperators a reference to the vector to be built. + */ +void ASResource::buildAssignmentOperators(vector<const string*>* assignmentOperators) +{ + const size_t elements = 15; + static bool reserved = false; + if (!reserved) + { + assignmentOperators->reserve(elements); + reserved = true; + } + + assignmentOperators->emplace_back(&AS_ASSIGN); + assignmentOperators->emplace_back(&AS_PLUS_ASSIGN); + assignmentOperators->emplace_back(&AS_MINUS_ASSIGN); + assignmentOperators->emplace_back(&AS_MULT_ASSIGN); + assignmentOperators->emplace_back(&AS_DIV_ASSIGN); + assignmentOperators->emplace_back(&AS_MOD_ASSIGN); + assignmentOperators->emplace_back(&AS_OR_ASSIGN); + assignmentOperators->emplace_back(&AS_AND_ASSIGN); + assignmentOperators->emplace_back(&AS_XOR_ASSIGN); + + // Java + assignmentOperators->emplace_back(&AS_GR_GR_GR_ASSIGN); + assignmentOperators->emplace_back(&AS_GR_GR_ASSIGN); + assignmentOperators->emplace_back(&AS_LS_LS_ASSIGN); + + // Unknown + assignmentOperators->emplace_back(&AS_LS_LS_LS_ASSIGN); + + assert(assignmentOperators->size() < elements); + sort(assignmentOperators->begin(), assignmentOperators->end(), sortOnLength); +} + +/** + * Build the vector of C++ cast operators. + * Used by ONLY ASFormatter.cpp + * + * @param castOperators a reference to the vector to be built. + */ +void ASResource::buildCastOperators(vector<const string*>* castOperators) +{ + const size_t elements = 5; + static bool reserved = false; + if (!reserved) + { + castOperators->reserve(elements); + reserved = true; + } + + castOperators->emplace_back(&AS_CONST_CAST); + castOperators->emplace_back(&AS_DYNAMIC_CAST); + castOperators->emplace_back(&AS_REINTERPRET_CAST); + castOperators->emplace_back(&AS_STATIC_CAST); + + assert(castOperators->size() < elements); + sort(castOperators->begin(), castOperators->end(), sortOnName); +} + +/** + * Build the vector of header words. + * Used by BOTH ASFormatter.cpp and ASBeautifier.cpp + * + * @param headers a reference to the vector to be built. + */ +void ASResource::buildHeaders(vector<const string*>* headers, int fileType, bool beautifier) +{ + const size_t elements = 25; + static bool reserved = false; + if (!reserved) + { + headers->reserve(elements); + reserved = true; + } + + headers->emplace_back(&AS_IF); + headers->emplace_back(&AS_ELSE); + headers->emplace_back(&AS_FOR); + headers->emplace_back(&AS_WHILE); + headers->emplace_back(&AS_DO); + headers->emplace_back(&AS_SWITCH); + headers->emplace_back(&AS_CASE); + headers->emplace_back(&AS_DEFAULT); + headers->emplace_back(&AS_TRY); + headers->emplace_back(&AS_CATCH); + headers->emplace_back(&AS_QFOREACH); // QT + headers->emplace_back(&AS_QFOREVER); // QT + headers->emplace_back(&AS_FOREACH); // QT & C# + headers->emplace_back(&AS_FOREVER); // Qt & Boost + + if (fileType == C_TYPE) + { + headers->emplace_back(&_AS_TRY); // __try + headers->emplace_back(&_AS_FINALLY); // __finally + headers->emplace_back(&_AS_EXCEPT); // __except + } + if (fileType == JAVA_TYPE) + { + headers->emplace_back(&AS_FINALLY); + headers->emplace_back(&AS_SYNCHRONIZED); + } + + if (fileType == SHARP_TYPE) + { + headers->emplace_back(&AS_FINALLY); + headers->emplace_back(&AS_LOCK); + headers->emplace_back(&AS_FIXED); + headers->emplace_back(&AS_GET); + headers->emplace_back(&AS_SET); + headers->emplace_back(&AS_ADD); + headers->emplace_back(&AS_REMOVE); + headers->emplace_back(&AS_USING); + } + + if (beautifier) + { + if (fileType == C_TYPE) + { + headers->emplace_back(&AS_TEMPLATE); + } + + if (fileType == JAVA_TYPE) + { + headers->emplace_back(&AS_STATIC); // for static constructor + } + } + + assert(headers->size() < elements); + sort(headers->begin(), headers->end(), sortOnName); +} + +/** + * Build the vector of indentable headers. + * Used by ONLY ASBeautifier.cpp + * + * @param indentableHeaders a reference to the vector to be built. + */ +void ASResource::buildIndentableHeaders(vector<const string*>* indentableHeaders) +{ + indentableHeaders->emplace_back(&AS_RETURN); + +// sort(indentableHeaders->begin(), indentableHeaders->end(), sortOnName); +} + +/** +* Build the vector of indentable macros pairs. +* Initialized by ASFormatter, used by ONLY ASEnhancer.cpp +* +* @param indentableMacros a reference to the vector to be built. +*/ +void ASResource::buildIndentableMacros(vector<const pair<const string, const string>* >* indentableMacros) +{ + const size_t elements = 10; + static bool reserved = false; + if (!reserved) + { + indentableMacros->reserve(elements); + reserved = true; + } + + // the pairs must be retained in memory because of pair pointers + typedef pair<const string, const string> macro_pair; + static const macro_pair macros[] = + { + // wxWidgets + macro_pair("BEGIN_EVENT_TABLE", "END_EVENT_TABLE"), + macro_pair("wxBEGIN_EVENT_TABLE", "wxEND_EVENT_TABLE"), + // MFC + macro_pair("BEGIN_DISPATCH_MAP", "END_DISPATCH_MAP"), + macro_pair("BEGIN_EVENT_MAP", "END_EVENT_MAP"), + macro_pair("BEGIN_MESSAGE_MAP", "END_MESSAGE_MAP"), + macro_pair("BEGIN_PROPPAGEIDS", "END_PROPPAGEIDS"), + }; + + size_t entries = sizeof(macros) / sizeof(macros[0]); + for (size_t i = 0; i < entries; i++) + indentableMacros->emplace_back(¯os[i]); + + assert(indentableMacros->size() < elements); +} + +/** + * Build the vector of non-assignment operators. + * Used by ONLY ASBeautifier.cpp + * + * @param nonAssignmentOperators a reference to the vector to be built. + */ +void ASResource::buildNonAssignmentOperators(vector<const string*>* nonAssignmentOperators) +{ + const size_t elements = 15; + static bool reserved = false; + if (!reserved) + { + nonAssignmentOperators->reserve(elements); + reserved = true; + } + + nonAssignmentOperators->emplace_back(&AS_EQUAL); + nonAssignmentOperators->emplace_back(&AS_PLUS_PLUS); + nonAssignmentOperators->emplace_back(&AS_MINUS_MINUS); + nonAssignmentOperators->emplace_back(&AS_NOT_EQUAL); + nonAssignmentOperators->emplace_back(&AS_GR_EQUAL); + nonAssignmentOperators->emplace_back(&AS_GR_GR_GR); + nonAssignmentOperators->emplace_back(&AS_GR_GR); + nonAssignmentOperators->emplace_back(&AS_LS_EQUAL); + nonAssignmentOperators->emplace_back(&AS_LS_LS_LS); + nonAssignmentOperators->emplace_back(&AS_LS_LS); + nonAssignmentOperators->emplace_back(&AS_ARROW); + nonAssignmentOperators->emplace_back(&AS_AND); + nonAssignmentOperators->emplace_back(&AS_OR); + nonAssignmentOperators->emplace_back(&AS_LAMBDA); + + assert(nonAssignmentOperators->size() < elements); + sort(nonAssignmentOperators->begin(), nonAssignmentOperators->end(), sortOnLength); +} + +/** + * Build the vector of header non-paren headers. + * Used by BOTH ASFormatter.cpp and ASBeautifier.cpp. + * NOTE: Non-paren headers should also be included in the headers vector. + * + * @param nonParenHeaders a reference to the vector to be built. + */ +void ASResource::buildNonParenHeaders(vector<const string*>* nonParenHeaders, int fileType, bool beautifier) +{ + const size_t elements = 20; + static bool reserved = false; + if (!reserved) + { + nonParenHeaders->reserve(elements); + reserved = true; + } + + nonParenHeaders->emplace_back(&AS_ELSE); + nonParenHeaders->emplace_back(&AS_DO); + nonParenHeaders->emplace_back(&AS_TRY); + nonParenHeaders->emplace_back(&AS_CATCH); // can be paren or non-paren + nonParenHeaders->emplace_back(&AS_CASE); // can be paren or non-paren + nonParenHeaders->emplace_back(&AS_DEFAULT); + nonParenHeaders->emplace_back(&AS_QFOREVER); // QT + nonParenHeaders->emplace_back(&AS_FOREVER); // Boost + + if (fileType == C_TYPE) + { + nonParenHeaders->emplace_back(&_AS_TRY); // __try + nonParenHeaders->emplace_back(&_AS_FINALLY); // __finally + } + if (fileType == JAVA_TYPE) + { + nonParenHeaders->emplace_back(&AS_FINALLY); + } + + if (fileType == SHARP_TYPE) + { + nonParenHeaders->emplace_back(&AS_FINALLY); + nonParenHeaders->emplace_back(&AS_GET); + nonParenHeaders->emplace_back(&AS_SET); + nonParenHeaders->emplace_back(&AS_ADD); + nonParenHeaders->emplace_back(&AS_REMOVE); + } + + if (beautifier) + { + if (fileType == C_TYPE) + { + nonParenHeaders->emplace_back(&AS_TEMPLATE); + } + if (fileType == JAVA_TYPE) + { + nonParenHeaders->emplace_back(&AS_STATIC); + } + } + + assert(nonParenHeaders->size() < elements); + sort(nonParenHeaders->begin(), nonParenHeaders->end(), sortOnName); +} + +/** + * Build the vector of operators. + * Used by ONLY ASFormatter.cpp + * + * @param operators a reference to the vector to be built. + */ +void ASResource::buildOperators(vector<const string*>* operators, int fileType) +{ + const size_t elements = 50; + static bool reserved = false; + if (!reserved) + { + operators->reserve(elements); + reserved = true; + } + + + operators->emplace_back(&AS_PLUS_ASSIGN); + operators->emplace_back(&AS_MINUS_ASSIGN); + operators->emplace_back(&AS_MULT_ASSIGN); + operators->emplace_back(&AS_DIV_ASSIGN); + operators->emplace_back(&AS_MOD_ASSIGN); + operators->emplace_back(&AS_OR_ASSIGN); + operators->emplace_back(&AS_AND_ASSIGN); + operators->emplace_back(&AS_XOR_ASSIGN); + operators->emplace_back(&AS_EQUAL); + operators->emplace_back(&AS_PLUS_PLUS); + operators->emplace_back(&AS_MINUS_MINUS); + operators->emplace_back(&AS_NOT_EQUAL); + operators->emplace_back(&AS_GR_EQUAL); + operators->emplace_back(&AS_GR_GR_GR_ASSIGN); + operators->emplace_back(&AS_GR_GR_ASSIGN); + operators->emplace_back(&AS_GR_GR_GR); + operators->emplace_back(&AS_GR_GR); + operators->emplace_back(&AS_LS_EQUAL); + operators->emplace_back(&AS_LS_LS_LS_ASSIGN); + operators->emplace_back(&AS_LS_LS_ASSIGN); + operators->emplace_back(&AS_LS_LS_LS); + operators->emplace_back(&AS_LS_LS); + operators->emplace_back(&AS_QUESTION_QUESTION); + operators->emplace_back(&AS_LAMBDA); + operators->emplace_back(&AS_ARROW); + operators->emplace_back(&AS_AND); + operators->emplace_back(&AS_OR); + operators->emplace_back(&AS_SCOPE_RESOLUTION); + operators->emplace_back(&AS_PLUS); + operators->emplace_back(&AS_MINUS); + operators->emplace_back(&AS_MULT); + operators->emplace_back(&AS_DIV); + operators->emplace_back(&AS_MOD); + operators->emplace_back(&AS_QUESTION); + operators->emplace_back(&AS_COLON); + operators->emplace_back(&AS_ASSIGN); + operators->emplace_back(&AS_LS); + operators->emplace_back(&AS_GR); + operators->emplace_back(&AS_NOT); + operators->emplace_back(&AS_BIT_OR); + operators->emplace_back(&AS_BIT_AND); + operators->emplace_back(&AS_BIT_NOT); + operators->emplace_back(&AS_BIT_XOR); + if (fileType == C_TYPE) + { + operators->emplace_back(&AS_GCC_MIN_ASSIGN); + operators->emplace_back(&AS_GCC_MAX_ASSIGN); + } + + assert(operators->size() < elements); + sort(operators->begin(), operators->end(), sortOnLength); +} + +/** + * Build the vector of pre-block statements. + * Used by ONLY ASBeautifier.cpp + * NOTE: Cannot be both a header and a preBlockStatement. + * + * @param preBlockStatements a reference to the vector to be built. + */ +void ASResource::buildPreBlockStatements(vector<const string*>* preBlockStatements, int fileType) +{ + const size_t elements = 10; + static bool reserved = false; + if (!reserved) + { + preBlockStatements->reserve(elements); + reserved = true; + } + + preBlockStatements->emplace_back(&AS_CLASS); + if (fileType == C_TYPE) + { + preBlockStatements->emplace_back(&AS_STRUCT); + preBlockStatements->emplace_back(&AS_UNION); + preBlockStatements->emplace_back(&AS_NAMESPACE); + preBlockStatements->emplace_back(&AS_MODULE); // for CORBA IDL + preBlockStatements->emplace_back(&AS_INTERFACE); // for CORBA IDL + } + if (fileType == JAVA_TYPE) + { + preBlockStatements->emplace_back(&AS_INTERFACE); + preBlockStatements->emplace_back(&AS_THROWS); + } + if (fileType == SHARP_TYPE) + { + preBlockStatements->emplace_back(&AS_INTERFACE); + preBlockStatements->emplace_back(&AS_NAMESPACE); + preBlockStatements->emplace_back(&AS_WHERE); + preBlockStatements->emplace_back(&AS_STRUCT); + } + + assert(preBlockStatements->size() < elements); + sort(preBlockStatements->begin(), preBlockStatements->end(), sortOnName); +} + +/** + * Build the vector of pre-command headers. + * Used by BOTH ASFormatter.cpp and ASBeautifier.cpp. + * NOTE: Cannot be both a header and a preCommandHeader. + * + * A preCommandHeader is in a function definition between + * the closing paren and the opening brace. + * e.g. in "void foo() const {}", "const" is a preCommandHeader. + */ +void ASResource::buildPreCommandHeaders(vector<const string*>* preCommandHeaders, int fileType) +{ + const size_t elements = 10; + static bool reserved = false; + if (!reserved) + { + preCommandHeaders->reserve(elements); + reserved = true; + } + + if (fileType == C_TYPE) + { + preCommandHeaders->emplace_back(&AS_CONST); + preCommandHeaders->emplace_back(&AS_VOLATILE); + preCommandHeaders->emplace_back(&AS_INTERRUPT); + preCommandHeaders->emplace_back(&AS_NOEXCEPT); + preCommandHeaders->emplace_back(&AS_OVERRIDE); + preCommandHeaders->emplace_back(&AS_SEALED); // Visual C only + preCommandHeaders->emplace_back(&AS_AUTORELEASEPOOL); // Obj-C only + } + + if (fileType == JAVA_TYPE) + { + preCommandHeaders->emplace_back(&AS_THROWS); + } + + if (fileType == SHARP_TYPE) + { + preCommandHeaders->emplace_back(&AS_WHERE); + } + + assert(preCommandHeaders->size() < elements); + sort(preCommandHeaders->begin(), preCommandHeaders->end(), sortOnName); +} + +/** + * Build the vector of pre-definition headers. + * Used by ONLY ASFormatter.cpp + * NOTE: Do NOT add 'enum' here. It is an array type brace. + * NOTE: Do NOT add 'extern' here. Do not want an extra indent. + * + * @param preDefinitionHeaders a reference to the vector to be built. + */ +void ASResource::buildPreDefinitionHeaders(vector<const string*>* preDefinitionHeaders, int fileType) +{ + const size_t elements = 10; + static bool reserved = false; + if (!reserved) + { + preDefinitionHeaders->reserve(elements); + reserved = true; + } + + preDefinitionHeaders->emplace_back(&AS_CLASS); + if (fileType == C_TYPE) + { + preDefinitionHeaders->emplace_back(&AS_STRUCT); + preDefinitionHeaders->emplace_back(&AS_UNION); + preDefinitionHeaders->emplace_back(&AS_NAMESPACE); + preDefinitionHeaders->emplace_back(&AS_MODULE); // for CORBA IDL + preDefinitionHeaders->emplace_back(&AS_INTERFACE); // for CORBA IDL + } + if (fileType == JAVA_TYPE) + { + preDefinitionHeaders->emplace_back(&AS_INTERFACE); + } + if (fileType == SHARP_TYPE) + { + preDefinitionHeaders->emplace_back(&AS_STRUCT); + preDefinitionHeaders->emplace_back(&AS_INTERFACE); + preDefinitionHeaders->emplace_back(&AS_NAMESPACE); + } + + assert(preDefinitionHeaders->size() < elements); + sort(preDefinitionHeaders->begin(), preDefinitionHeaders->end(), sortOnName); +} + +/* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * + * ASBase Functions + * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * */ + +// check if a specific line position contains a header. +const string* ASBase::findHeader(const string& line, int i, + const vector<const string*>* possibleHeaders) const +{ + assert(isCharPotentialHeader(line, i)); + // check the word + size_t maxHeaders = possibleHeaders->size(); + for (size_t p = 0; p < maxHeaders; p++) + { + const string* header = (*possibleHeaders)[p]; + const size_t wordEnd = i + header->length(); + if (wordEnd > line.length()) + continue; + int result = (line.compare(i, header->length(), *header)); + if (result > 0) + continue; + if (result < 0) + break; + // check that this is not part of a longer word + if (wordEnd == line.length()) + return header; + if (isLegalNameChar(line[wordEnd])) + continue; + const char peekChar = peekNextChar(line, wordEnd - 1); + // is not a header if part of a definition + if (peekChar == ',' || peekChar == ')') + break; + // the following accessor definitions are NOT headers + // goto default; is NOT a header + // default(int) keyword in C# is NOT a header + else if ((header == &AS_GET + || header == &AS_SET + || header == &AS_DEFAULT) + && (peekChar == ';' || peekChar == '(' || peekChar == '=')) + break; + return header; + } + return nullptr; +} + +// check if a specific line position contains a keyword. +bool ASBase::findKeyword(const string& line, int i, const string& keyword) const +{ + assert(isCharPotentialHeader(line, i)); + // check the word + const size_t keywordLength = keyword.length(); + const size_t wordEnd = i + keywordLength; + if (wordEnd > line.length()) + return false; + if (line.compare(i, keywordLength, keyword) != 0) + return false; + // check that this is not part of a longer word + if (wordEnd == line.length()) + return true; + if (isLegalNameChar(line[wordEnd])) + return false; + // is not a keyword if part of a definition + const char peekChar = peekNextChar(line, (int) wordEnd - 1); + if (peekChar == ',' || peekChar == ')') + return false; + return true; +} + +// check if a specific line position contains an operator. +const string* ASBase::findOperator(const string& line, int i, + const vector<const string*>* possibleOperators) const +{ + assert(isCharPotentialOperator(line[i])); + // find the operator in the vector + // the vector contains the LONGEST operators first + // must loop thru the entire vector + size_t maxOperators = possibleOperators->size(); + for (size_t p = 0; p < maxOperators; p++) + { + const size_t wordEnd = i + (*(*possibleOperators)[p]).length(); + if (wordEnd > line.length()) + continue; + if (line.compare(i, (*(*possibleOperators)[p]).length(), *(*possibleOperators)[p]) == 0) + return (*possibleOperators)[p]; + } + return nullptr; +} + +// get the current word on a line +// index must point to the beginning of the word +string ASBase::getCurrentWord(const string& line, size_t index) const +{ + assert(isCharPotentialHeader(line, index)); + size_t lineLength = line.length(); + size_t i; + for (i = index; i < lineLength; i++) + { + if (!isLegalNameChar(line[i])) + break; + } + return line.substr(index, i - index); +} + +// check if a specific character can be used in a legal variable/method/class name +bool ASBase::isLegalNameChar(char ch) const +{ + if (isWhiteSpace(ch)) + return false; + if ((unsigned char) ch > 127) + return false; + return (isalnum((unsigned char) ch) + || ch == '.' || ch == '_' + || (isJavaStyle() && ch == '$') + || (isSharpStyle() && ch == '@')); // may be used as a prefix +} + +// check if a specific character can be part of a header +bool ASBase::isCharPotentialHeader(const string& line, size_t i) const +{ + assert(!isWhiteSpace(line[i])); + char prevCh = ' '; + if (i > 0) + prevCh = line[i - 1]; + if (!isLegalNameChar(prevCh) && isLegalNameChar(line[i])) + return true; + return false; +} + +// check if a specific character can be part of an operator +bool ASBase::isCharPotentialOperator(char ch) const +{ + assert(!isWhiteSpace(ch)); + if ((unsigned) ch > 127) + return false; + return (ispunct((unsigned char) ch) + && ch != '{' && ch != '}' + && ch != '(' && ch != ')' + && ch != '[' && ch != ']' + && ch != ';' && ch != ',' + && ch != '#' && ch != '\\' + && ch != '\'' && ch != '\"'); +} + +// check if a specific character is a digit +// NOTE: Visual C isdigit() gives assert error if char > 256 +bool ASBase::isDigit(char ch) const +{ + return (ch >= '0' && ch <= '9'); +} + +// check if a specific character is a digit separator +bool ASBase::isDigitSeparator(const string& line, int i) const +{ + assert(line[i] == '\''); + // casting to (unsigned char) eliminates negative characters + // will get a "Debug Assertion Failed" if not cast + bool foundDigitSeparator = i > 0 + && isxdigit((unsigned char) line[i - 1]) + && i < (int) line.length() - 1 + && isxdigit((unsigned char) line[i + 1]); + return foundDigitSeparator; +} + +// peek at the next unread character. +char ASBase::peekNextChar(const string& line, int i) const +{ + char ch = ' '; + size_t peekNum = line.find_first_not_of(" \t", i + 1); + if (peekNum == string::npos) + return ch; + ch = line[peekNum]; + return ch; +} + +} // end namespace astyle diff --git a/astyle/src/astyle.h b/astyle/src/astyle.h new file mode 100755 index 0000000000000000000000000000000000000000..54ef227cc894f1c628ad80d13ceaa400cf46ece9 --- /dev/null +++ b/astyle/src/astyle.h @@ -0,0 +1,1056 @@ +// astyle.h +// Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. +// This code is licensed under the MIT License. +// License.md describes the conditions under which this software may be distributed. + +#ifndef ASTYLE_H +#define ASTYLE_H + +//----------------------------------------------------------------------------- +// headers +//----------------------------------------------------------------------------- + +#ifdef __VMS + #define __USE_STD_IOSTREAM 1 + #include <assert> +#else + #include <cassert> +#endif + +#include <cctype> +#include <iostream> // for cout +#include <memory> +#include <string> +#include <vector> + +#ifdef __GNUC__ + #include <cstring> // need both string and cstring for GCC +#endif + +//----------------------------------------------------------------------------- +// declarations +//----------------------------------------------------------------------------- + +#ifdef _MSC_VER + #pragma warning(disable: 4267) // conversion from size_t to int +#endif + +#ifdef __BORLANDC__ + #pragma warn -8004 // variable is assigned a value that is never used +#endif + +#ifdef __INTEL_COMPILER + #pragma warning(disable: 383) // value copied to temporary, reference to temporary used + #pragma warning(disable: 981) // operands are evaluated in unspecified order +#endif + +#ifdef __clang__ + #pragma clang diagnostic ignored "-Wshorten-64-to-32" +#endif + +//----------------------------------------------------------------------------- +// astyle namespace +//----------------------------------------------------------------------------- + +namespace astyle { +// +using namespace std; + +//---------------------------------------------------------------------------- +// definitions +//---------------------------------------------------------------------------- + +enum FileType { C_TYPE = 0, JAVA_TYPE = 1, SHARP_TYPE = 2 }; + +/* The enums below are not recognized by 'vectors' in Microsoft Visual C++ + V5 when they are part of a namespace!!! Use Visual C++ V6 or higher. +*/ +enum FormatStyle +{ + STYLE_NONE, + STYLE_ALLMAN, + STYLE_JAVA, + STYLE_KR, + STYLE_STROUSTRUP, + STYLE_WHITESMITH, + STYLE_VTK, + STYLE_BANNER, + STYLE_GNU, + STYLE_LINUX, + STYLE_HORSTMANN, + STYLE_1TBS, + STYLE_GOOGLE, + STYLE_MOZILLA, + STYLE_PICO, + STYLE_LISP +}; + +enum BraceMode +{ + NONE_MODE, + ATTACH_MODE, + BREAK_MODE, + LINUX_MODE, + RUN_IN_MODE // broken braces +}; + +// maximun value for int is 16,384 (total value of 32,767) +enum BraceType +{ + NULL_TYPE = 0, + NAMESPACE_TYPE = 1, // also a DEFINITION_TYPE + CLASS_TYPE = 2, // also a DEFINITION_TYPE + STRUCT_TYPE = 4, // also a DEFINITION_TYPE + INTERFACE_TYPE = 8, // also a DEFINITION_TYPE + DEFINITION_TYPE = 16, + COMMAND_TYPE = 32, + ARRAY_NIS_TYPE = 64, // also an ARRAY_TYPE + ENUM_TYPE = 128, // also an ARRAY_TYPE + INIT_TYPE = 256, // also an ARRAY_TYPE + ARRAY_TYPE = 512, + EXTERN_TYPE = 1024, // extern "C", not a command type extern + EMPTY_BLOCK_TYPE = 2048, // also a SINGLE_LINE_TYPE + BREAK_BLOCK_TYPE = 4096, // also a SINGLE_LINE_TYPE + SINGLE_LINE_TYPE = 8192 +}; + +enum MinConditional +{ + MINCOND_ZERO, + MINCOND_ONE, + MINCOND_TWO, + MINCOND_ONEHALF, + MINCOND_END +}; + +enum ObjCColonPad +{ + COLON_PAD_NO_CHANGE, + COLON_PAD_NONE, + COLON_PAD_ALL, + COLON_PAD_AFTER, + COLON_PAD_BEFORE +}; + +enum PointerAlign +{ + PTR_ALIGN_NONE, + PTR_ALIGN_TYPE, + PTR_ALIGN_MIDDLE, + PTR_ALIGN_NAME +}; + +enum ReferenceAlign +{ + REF_ALIGN_NONE = PTR_ALIGN_NONE, + REF_ALIGN_TYPE = PTR_ALIGN_TYPE, + REF_ALIGN_MIDDLE = PTR_ALIGN_MIDDLE, + REF_ALIGN_NAME = PTR_ALIGN_NAME, + REF_SAME_AS_PTR +}; + +enum FileEncoding +{ + ENCODING_8BIT, + UTF_16BE, + UTF_16LE, // Windows default + UTF_32BE, + UTF_32LE +}; + +enum LineEndFormat +{ + LINEEND_DEFAULT, // Use line break that matches most of the file + LINEEND_WINDOWS, + LINEEND_LINUX, + LINEEND_MACOLD, + LINEEND_CRLF = LINEEND_WINDOWS, + LINEEND_LF = LINEEND_LINUX, + LINEEND_CR = LINEEND_MACOLD +}; + +//----------------------------------------------------------------------------- +// Class ASSourceIterator +// A pure virtual class is used by ASFormatter and ASBeautifier instead of +// ASStreamIterator. This allows programs using AStyle as a plug-in to define +// their own ASStreamIterator. The ASStreamIterator class must inherit +// this class. +//----------------------------------------------------------------------------- + +class ASSourceIterator +{ +public: + ASSourceIterator() {} + virtual ~ASSourceIterator() {} + virtual int getStreamLength() const = 0; + virtual bool hasMoreLines() const = 0; + virtual string nextLine(bool emptyLineWasDeleted = false) = 0; + virtual string peekNextLine() = 0; + virtual void peekReset() = 0; + virtual streamoff tellg() = 0; +}; + +//----------------------------------------------------------------------------- +// Class ASPeekStream +// A small class using RAII to peek ahead in the ASSourceIterator stream +// and to reset the ASSourceIterator pointer in the destructor. +// It enables a return from anywhere in the method. +//----------------------------------------------------------------------------- + +class ASPeekStream +{ +private: + ASSourceIterator* sourceIterator; + bool needReset; // reset sourceIterator to the original position + +public: + explicit ASPeekStream(ASSourceIterator* sourceIterator_) + { sourceIterator = sourceIterator_; needReset = false; } + + ~ASPeekStream() + { if (needReset) sourceIterator->peekReset(); } + + bool hasMoreLines() const + { return sourceIterator->hasMoreLines(); } + + string peekNextLine() + { needReset = true; return sourceIterator->peekNextLine(); } +}; + + +//----------------------------------------------------------------------------- +// Class ASResource +//----------------------------------------------------------------------------- + +class ASResource +{ +public: + void buildAssignmentOperators(vector<const string*>* assignmentOperators); + void buildCastOperators(vector<const string*>* castOperators); + void buildHeaders(vector<const string*>* headers, int fileType, bool beautifier = false); + void buildIndentableMacros(vector<const pair<const string, const string>* >* indentableMacros); + void buildIndentableHeaders(vector<const string*>* indentableHeaders); + void buildNonAssignmentOperators(vector<const string*>* nonAssignmentOperators); + void buildNonParenHeaders(vector<const string*>* nonParenHeaders, int fileType, bool beautifier = false); + void buildOperators(vector<const string*>* operators, int fileType); + void buildPreBlockStatements(vector<const string*>* preBlockStatements, int fileType); + void buildPreCommandHeaders(vector<const string*>* preCommandHeaders, int fileType); + void buildPreDefinitionHeaders(vector<const string*>* preDefinitionHeaders, int fileType); + +public: + static const string AS_IF, AS_ELSE; + static const string AS_DO, AS_WHILE; + static const string AS_FOR; + static const string AS_SWITCH, AS_CASE, AS_DEFAULT; + static const string AS_TRY, AS_CATCH, AS_THROW, AS_THROWS, AS_FINALLY, AS_USING; + static const string _AS_TRY, _AS_FINALLY, _AS_EXCEPT; + static const string AS_PUBLIC, AS_PROTECTED, AS_PRIVATE; + static const string AS_CLASS, AS_STRUCT, AS_UNION, AS_INTERFACE, AS_NAMESPACE; + static const string AS_MODULE; + static const string AS_END; + static const string AS_SELECTOR; + static const string AS_EXTERN, AS_ENUM; + static const string AS_STATIC, AS_CONST, AS_SEALED, AS_OVERRIDE, AS_VOLATILE, AS_NEW, AS_DELETE; + static const string AS_NOEXCEPT, AS_INTERRUPT, AS_AUTORELEASEPOOL; + static const string AS_WHERE, AS_LET, AS_SYNCHRONIZED; + static const string AS_OPERATOR, AS_TEMPLATE; + static const string AS_OPEN_BRACE, AS_CLOSE_BRACE; + static const string AS_OPEN_LINE_COMMENT, AS_OPEN_COMMENT, AS_CLOSE_COMMENT; + static const string AS_BAR_DEFINE, AS_BAR_INCLUDE, AS_BAR_IF, AS_BAR_EL, AS_BAR_ENDIF; + static const string AS_AUTO, AS_RETURN; + static const string AS_CIN, AS_COUT, AS_CERR; + static const string AS_ASSIGN, AS_PLUS_ASSIGN, AS_MINUS_ASSIGN, AS_MULT_ASSIGN; + static const string AS_DIV_ASSIGN, AS_MOD_ASSIGN, AS_XOR_ASSIGN, AS_OR_ASSIGN, AS_AND_ASSIGN; + static const string AS_GR_GR_ASSIGN, AS_LS_LS_ASSIGN, AS_GR_GR_GR_ASSIGN, AS_LS_LS_LS_ASSIGN; + static const string AS_GCC_MIN_ASSIGN, AS_GCC_MAX_ASSIGN; + static const string AS_EQUAL, AS_PLUS_PLUS, AS_MINUS_MINUS, AS_NOT_EQUAL, AS_GR_EQUAL; + static const string AS_LS_EQUAL, AS_LS_LS_LS, AS_LS_LS, AS_GR_GR_GR, AS_GR_GR; + static const string AS_QUESTION_QUESTION, AS_LAMBDA; + static const string AS_ARROW, AS_AND, AS_OR; + static const string AS_SCOPE_RESOLUTION; + static const string AS_PLUS, AS_MINUS, AS_MULT, AS_DIV, AS_MOD, AS_GR, AS_LS; + static const string AS_NOT, AS_BIT_XOR, AS_BIT_OR, AS_BIT_AND, AS_BIT_NOT; + static const string AS_QUESTION, AS_COLON, AS_SEMICOLON, AS_COMMA; + static const string AS_ASM, AS__ASM__, AS_MS_ASM, AS_MS__ASM; + static const string AS_QFOREACH, AS_QFOREVER, AS_FOREVER; + static const string AS_FOREACH, AS_LOCK, AS_UNSAFE, AS_FIXED; + static const string AS_GET, AS_SET, AS_ADD, AS_REMOVE; + static const string AS_DELEGATE, AS_UNCHECKED; + static const string AS_CONST_CAST, AS_DYNAMIC_CAST, AS_REINTERPRET_CAST, AS_STATIC_CAST; + static const string AS_NS_DURING, AS_NS_HANDLER; +}; // Class ASResource + +//----------------------------------------------------------------------------- +// Class ASBase +// Functions definitions are at the end of ASResource.cpp. +//----------------------------------------------------------------------------- + +class ASBase : protected ASResource +{ +private: + // all variables should be set by the "init" function + int baseFileType; // a value from enum FileType + +protected: + ASBase() : baseFileType(C_TYPE) { } + +protected: // inline functions + void init(int fileTypeArg) { baseFileType = fileTypeArg; } + bool isCStyle() const { return (baseFileType == C_TYPE); } + bool isJavaStyle() const { return (baseFileType == JAVA_TYPE); } + bool isSharpStyle() const { return (baseFileType == SHARP_TYPE); } + bool isWhiteSpace(char ch) const { return (ch == ' ' || ch == '\t'); } + +protected: // functions definitions are at the end of ASResource.cpp + const string* findHeader(const string& line, int i, + const vector<const string*>* possibleHeaders) const; + bool findKeyword(const string& line, int i, const string& keyword) const; + const string* findOperator(const string& line, int i, + const vector<const string*>* possibleOperators) const; + string getCurrentWord(const string& line, size_t index) const; + bool isDigit(char ch) const; + bool isLegalNameChar(char ch) const; + bool isCharPotentialHeader(const string& line, size_t i) const; + bool isCharPotentialOperator(char ch) const; + bool isDigitSeparator(const string& line, int i) const; + char peekNextChar(const string& line, int i) const; + +}; // Class ASBase + +//----------------------------------------------------------------------------- +// Class ASBeautifier +//----------------------------------------------------------------------------- + +class ASBeautifier : protected ASBase +{ +public: + ASBeautifier(); + virtual ~ASBeautifier(); + virtual void init(ASSourceIterator* iter); + virtual string beautify(const string& originalLine); + void setCaseIndent(bool state); + void setClassIndent(bool state); + void setContinuationIndentation(int indent = 1); + void setCStyle(); + void setDefaultTabLength(); + void setEmptyLineFill(bool state); + void setForceTabXIndentation(int length); + void setAfterParenIndent(bool state); + void setJavaStyle(); + void setLabelIndent(bool state); + void setMaxContinuationIndentLength(int max); + void setMaxInStatementIndentLength(int max); + void setMinConditionalIndentOption(int min); + void setMinConditionalIndentLength(); + void setModeManuallySet(bool state); + void setModifierIndent(bool state); + void setNamespaceIndent(bool state); + void setAlignMethodColon(bool state); + void setSharpStyle(); + void setSpaceIndentation(int length = 4); + void setSwitchIndent(bool state); + void setTabIndentation(int length = 4, bool forceTabs = false); + void setPreprocDefineIndent(bool state); + void setPreprocConditionalIndent(bool state); + int getBeautifierFileType() const; + int getFileType() const; + int getIndentLength() const; + int getTabLength() const; + string getIndentString() const; + string getNextWord(const string& line, size_t currPos) const; + bool getAlignMethodColon() const; + bool getBraceIndent() const; + bool getBlockIndent() const; + bool getCaseIndent() const; + bool getClassIndent() const; + bool getEmptyLineFill() const; + bool getForceTabIndentation() const; + bool getModeManuallySet() const; + bool getModifierIndent() const; + bool getNamespaceIndent() const; + bool getPreprocDefineIndent() const; + bool getSwitchIndent() const; + +protected: + void deleteBeautifierVectors(); + int getNextProgramCharDistance(const string& line, int i) const; + int indexOf(const vector<const string*>& container, const string* element) const; + void setBlockIndent(bool state); + void setBraceIndent(bool state); + void setBraceIndentVtk(bool state); + string extractPreprocessorStatement(const string& line) const; + string trim(const string& str) const; + string rtrim(const string& str) const; + + // variables set by ASFormatter - must be updated in activeBeautifierStack + int inLineNumber; + int runInIndentContinuation; + int nonInStatementBrace; + int objCColonAlignSubsequent; // for subsequent lines not counting indent + bool lineCommentNoBeautify; + bool isElseHeaderIndent; + bool isCaseHeaderCommentIndent; + bool isNonInStatementArray; + bool isSharpAccessor; + bool isSharpDelegate; + bool isInExternC; + bool isInBeautifySQL; + bool isInIndentableStruct; + bool isInIndentablePreproc; + +private: // functions + ASBeautifier(const ASBeautifier& other); // inline functions + ASBeautifier& operator=(ASBeautifier&); // not to be implemented + + void adjustObjCMethodDefinitionIndentation(const string& line_); + void adjustObjCMethodCallIndentation(const string& line_); + void adjustParsedLineIndentation(size_t iPrelim, bool isInExtraHeaderIndent); + void computePreliminaryIndentation(); + void parseCurrentLine(const string& line); + void popLastContinuationIndent(); + void processPreprocessor(const string& preproc, const string& line); + void registerContinuationIndent(const string& line, int i, int spaceIndentCount_, + int tabIncrementIn, int minIndent, bool updateParenStack); + void registerContinuationIndentColon(const string& line, int i, int tabIncrementIn); + void initVectors(); + void initTempStacksContainer(vector<vector<const string*>*>*& container, + vector<vector<const string*>*>* value); + void clearObjCMethodDefinitionAlignment(); + void deleteBeautifierContainer(vector<ASBeautifier*>*& container); + void deleteTempStacksContainer(vector<vector<const string*>*>*& container); + int adjustIndentCountForBreakElseIfComments() const; + int computeObjCColonAlignment(const string& line, int colonAlignPosition) const; + int convertTabToSpaces(int i, int tabIncrementIn) const; + int getContinuationIndentAssign(const string& line, size_t currPos) const; + int getContinuationIndentComma(const string& line, size_t currPos) const; + int getObjCFollowingKeyword(const string& line, int bracePos) const; + bool isIndentedPreprocessor(const string& line, size_t currPos) const; + bool isLineEndComment(const string& line, int startPos) const; + bool isPreprocessorConditionalCplusplus(const string& line) const; + bool isInPreprocessorUnterminatedComment(const string& line); + bool statementEndsWithComma(const string& line, int index) const; + const string& getIndentedLineReturn(const string& newLine, const string& originalLine) const; + string getIndentedSpaceEquivalent(const string& line_) const; + string preLineWS(int lineIndentCount, int lineSpaceIndentCount) const; + template<typename T> void deleteContainer(T& container); + template<typename T> void initContainer(T& container, T value); + vector<vector<const string*>*>* copyTempStacks(const ASBeautifier& other) const; + pair<int, int> computePreprocessorIndent(); + +private: // variables + int beautifierFileType; + vector<const string*>* headers; + vector<const string*>* nonParenHeaders; + vector<const string*>* preBlockStatements; + vector<const string*>* preCommandHeaders; + vector<const string*>* assignmentOperators; + vector<const string*>* nonAssignmentOperators; + vector<const string*>* indentableHeaders; + + vector<ASBeautifier*>* waitingBeautifierStack; + vector<ASBeautifier*>* activeBeautifierStack; + vector<int>* waitingBeautifierStackLengthStack; + vector<int>* activeBeautifierStackLengthStack; + vector<const string*>* headerStack; + vector<vector<const string*>* >* tempStacks; + vector<int>* squareBracketDepthStack; + vector<bool>* blockStatementStack; + vector<bool>* parenStatementStack; + vector<bool>* braceBlockStateStack; + vector<int>* continuationIndentStack; + vector<int>* continuationIndentStackSizeStack; + vector<int>* parenIndentStack; + vector<pair<int, int> >* preprocIndentStack; + + ASSourceIterator* sourceIterator; + const string* currentHeader; + const string* previousLastLineHeader; + const string* probationHeader; + const string* lastLineHeader; + string indentString; + string verbatimDelimiter; + bool isInQuote; + bool isInVerbatimQuote; + bool haveLineContinuationChar; + bool isInAsm; + bool isInAsmOneLine; + bool isInAsmBlock; + bool isInComment; + bool isInPreprocessorComment; + bool isInRunInComment; + bool isInCase; + bool isInQuestion; + bool isContinuation; + bool isInHeader; + bool isInTemplate; + bool isInDefine; + bool isInDefineDefinition; + bool classIndent; + bool isIndentModeOff; + bool isInClassHeader; // is in a class before the opening brace + bool isInClassHeaderTab; // is in an indentable class header line + bool isInClassInitializer; // is in a class after the ':' initializer + bool isInClass; // is in a class after the opening brace + bool isInObjCMethodDefinition; + bool isInObjCMethodCall; + bool isInObjCMethodCallFirst; + bool isImmediatelyPostObjCMethodDefinition; + bool isImmediatelyPostObjCMethodCall; + bool isInIndentablePreprocBlock; + bool isInObjCInterface; + bool isInEnum; + bool isInEnumTypeID; + bool isInLet; + bool modifierIndent; + bool switchIndent; + bool caseIndent; + bool namespaceIndent; + bool blockIndent; + bool braceIndent; + bool braceIndentVtk; + bool shouldIndentAfterParen; + bool labelIndent; + bool shouldIndentPreprocDefine; + bool isInConditional; + bool isModeManuallySet; + bool shouldForceTabIndentation; + bool emptyLineFill; + bool backslashEndsPrevLine; + bool lineOpensWithLineComment; + bool lineOpensWithComment; + bool lineStartsInComment; + bool blockCommentNoIndent; + bool blockCommentNoBeautify; + bool previousLineProbationTab; + bool lineBeginsWithOpenBrace; + bool lineBeginsWithCloseBrace; + bool lineBeginsWithComma; + bool lineIsCommentOnly; + bool lineIsLineCommentOnly; + bool shouldIndentBracedLine; + bool isInSwitch; + bool foundPreCommandHeader; + bool foundPreCommandMacro; + bool shouldAlignMethodColon; + bool shouldIndentPreprocConditional; + int indentCount; + int spaceIndentCount; + int spaceIndentObjCMethodAlignment; + int bracePosObjCMethodAlignment; + int colonIndentObjCMethodAlignment; + int lineOpeningBlocksNum; + int lineClosingBlocksNum; + int fileType; + int minConditionalOption; + int minConditionalIndent; + int parenDepth; + int indentLength; + int tabLength; + int continuationIndent; + int blockTabCount; + int maxContinuationIndent; + int classInitializerIndents; + int templateDepth; + int squareBracketCount; + int prevFinalLineSpaceIndentCount; + int prevFinalLineIndentCount; + int defineIndentCount; + int preprocBlockIndent; + char quoteChar; + char prevNonSpaceCh; + char currentNonSpaceCh; + char currentNonLegalCh; + char prevNonLegalCh; +}; // Class ASBeautifier + +//----------------------------------------------------------------------------- +// Class ASEnhancer +//----------------------------------------------------------------------------- + +class ASEnhancer : protected ASBase +{ +public: // functions + ASEnhancer(); + virtual ~ASEnhancer(); + void init(int, int, int, bool, bool, bool, bool, bool, bool, bool, + vector<const pair<const string, const string>* >*); + void enhance(string& line, bool isInNamespace, bool isInPreprocessor, bool isInSQL); + +private: // functions + void convertForceTabIndentToSpaces(string& line) const; + void convertSpaceIndentToForceTab(string& line) const; + size_t findCaseColon(const string& line, size_t caseIndex) const; + int indentLine(string& line, int indent) const; + bool isBeginDeclareSectionSQL(const string& line, size_t index) const; + bool isEndDeclareSectionSQL(const string& line, size_t index) const; + bool isOneLineBlockReached(const string& line, int startChar) const; + void parseCurrentLine(string& line, bool isInPreprocessor, bool isInSQL); + size_t processSwitchBlock(string& line, size_t index); + int unindentLine(string& line, int unindent) const; + +private: + // options from command line or options file + int indentLength; + int tabLength; + bool useTabs; + bool forceTab; + bool namespaceIndent; + bool caseIndent; + bool preprocBlockIndent; + bool preprocDefineIndent; + bool emptyLineFill; + + // parsing variables + int lineNumber; + bool isInQuote; + bool isInComment; + char quoteChar; + + // unindent variables + int braceCount; + int switchDepth; + int eventPreprocDepth; + bool lookingForCaseBrace; + bool unindentNextLine; + bool shouldUnindentLine; + bool shouldUnindentComment; + + // struct used by ParseFormattedLine function + // contains variables used to unindent the case blocks + struct SwitchVariables + { + int switchBraceCount; + int unindentDepth; + bool unindentCase; + }; + + SwitchVariables sw; // switch variables struct + vector<SwitchVariables> switchStack; // stack vector of switch variables + + // event table variables + bool nextLineIsEventIndent; // begin event table indent is reached + bool isInEventTable; // need to indent an event table + vector<const pair<const string, const string>* >* indentableMacros; + + // SQL variables + bool nextLineIsDeclareIndent; // begin declare section indent is reached + bool isInDeclareSection; // need to indent a declare section + +}; // Class ASEnhancer + +//----------------------------------------------------------------------------- +// Class ASFormatter +//----------------------------------------------------------------------------- + +class ASFormatter : public ASBeautifier +{ +public: // functions + ASFormatter(); + virtual ~ASFormatter(); + virtual void init(ASSourceIterator* si); + virtual bool hasMoreLines() const; + virtual string nextLine(); + LineEndFormat getLineEndFormat() const; + bool getIsLineReady() const; + void setFormattingStyle(FormatStyle style); + void setAddBracesMode(bool state); + void setAddOneLineBracesMode(bool state); + void setRemoveBracesMode(bool state); + void setAttachClass(bool state); + void setAttachClosingWhile(bool state); + void setAttachExternC(bool state); + void setAttachNamespace(bool state); + void setAttachInline(bool state); + void setBraceFormatMode(BraceMode mode); + void setBreakAfterMode(bool state); + void setBreakClosingHeaderBracesMode(bool state); + void setBreakBlocksMode(bool state); + void setBreakClosingHeaderBlocksMode(bool state); + void setBreakElseIfsMode(bool state); + void setBreakOneLineBlocksMode(bool state); + void setBreakOneLineHeadersMode(bool state); + void setBreakOneLineStatementsMode(bool state); + void setMethodPrefixPaddingMode(bool state); + void setMethodPrefixUnPaddingMode(bool state); + void setReturnTypePaddingMode(bool state); + void setReturnTypeUnPaddingMode(bool state); + void setParamTypePaddingMode(bool state); + void setParamTypeUnPaddingMode(bool state); + void setCloseTemplatesMode(bool state); + void setCommaPaddingMode(bool state); + void setDeleteEmptyLinesMode(bool state); + void setIndentCol1CommentsMode(bool state); + void setLineEndFormat(LineEndFormat fmt); + void setMaxCodeLength(int max); + void setObjCColonPaddingMode(ObjCColonPad mode); + void setOperatorPaddingMode(bool state); + void setParensOutsidePaddingMode(bool state); + void setParensFirstPaddingMode(bool state); + void setParensInsidePaddingMode(bool state); + void setParensHeaderPaddingMode(bool state); + void setParensUnPaddingMode(bool state); + void setPointerAlignment(PointerAlign alignment); + void setPreprocBlockIndent(bool state); + void setReferenceAlignment(ReferenceAlign alignment); + void setStripCommentPrefix(bool state); + void setTabSpaceConversionMode(bool state); + size_t getChecksumIn() const; + size_t getChecksumOut() const; + int getChecksumDiff() const; + int getFormatterFileType() const; + // retained for compatability with release 2.06 + // "Brackets" have been changed to "Braces" in 3.0 + // they are referenced only by the old "bracket" options + void setAddBracketsMode(bool state); + void setAddOneLineBracketsMode(bool state); + void setRemoveBracketsMode(bool state); + void setBreakClosingHeaderBracketsMode(bool state); + + +private: // functions + ASFormatter(const ASFormatter& copy); // not to be implemented + ASFormatter& operator=(ASFormatter&); // not to be implemented + template<typename T> void deleteContainer(T& container); + template<typename T> void initContainer(T& container, T value); + char peekNextChar() const; + BraceType getBraceType(); + bool adjustChecksumIn(int adjustment); + bool computeChecksumIn(const string& currentLine_); + bool computeChecksumOut(const string& beautifiedLine); + bool addBracesToStatement(); + bool removeBracesFromStatement(); + bool commentAndHeaderFollows(); + bool getNextChar(); + bool getNextLine(bool emptyLineWasDeleted = false); + bool isArrayOperator() const; + bool isBeforeComment() const; + bool isBeforeAnyComment() const; + bool isBeforeAnyLineEndComment(int startPos) const; + bool isBeforeMultipleLineEndComments(int startPos) const; + bool isBraceType(BraceType a, BraceType b) const; + bool isClassInitializer() const; + bool isClosingHeader(const string* header) const; + bool isCurrentBraceBroken() const; + bool isDereferenceOrAddressOf() const; + bool isExecSQL(const string& line, size_t index) const; + bool isEmptyLine(const string& line) const; + bool isExternC() const; + bool isMultiStatementLine() const; + bool isNextWordSharpNonParenHeader(int startChar) const; + bool isNonInStatementArrayBrace() const; + bool isOkToSplitFormattedLine(); + bool isPointerOrReference() const; + bool isPointerOrReferenceCentered() const; + bool isPointerOrReferenceVariable(const string& word) const; + bool isSharpStyleWithParen(const string* header) const; + bool isStructAccessModified(const string& firstLine, size_t index) const; + bool isIndentablePreprocessorBlock(const string& firstLine, size_t index); + bool isNDefPreprocStatement(const string& nextLine_, const string& preproc) const; + bool isUnaryOperator() const; + bool isUniformInitializerBrace() const; + bool isImmediatelyPostCast() const; + bool isInExponent() const; + bool isInSwitchStatement() const; + bool isNextCharOpeningBrace(int startChar) const; + bool isOkToBreakBlock(BraceType braceType) const; + bool isOperatorPaddingDisabled() const; + bool pointerSymbolFollows() const; + int findObjCColonAlignment() const; + int getCurrentLineCommentAdjustment(); + int getNextLineCommentAdjustment(); + int isOneLineBlockReached(const string& line, int startChar) const; + void adjustComments(); + void appendChar(char ch, bool canBreakLine); + void appendCharInsideComments(); + void appendClosingHeader(); + void appendOperator(const string& sequence, bool canBreakLine = true); + void appendSequence(const string& sequence, bool canBreakLine = true); + void appendSpacePad(); + void appendSpaceAfter(); + void breakLine(bool isSplitLine = false); + void buildLanguageVectors(); + void updateFormattedLineSplitPoints(char appendedChar); + void updateFormattedLineSplitPointsOperator(const string& sequence); + void checkIfTemplateOpener(); + void clearFormattedLineSplitPoints(); + void convertTabToSpaces(); + void deleteContainer(vector<BraceType>*& container); + void formatArrayRunIn(); + void formatRunIn(); + void formatArrayBraces(BraceType braceType, bool isOpeningArrayBrace); + void formatClosingBrace(BraceType braceType); + void formatCommentBody(); + void formatCommentOpener(); + void formatCommentCloser(); + void formatLineCommentBody(); + void formatLineCommentOpener(); + void formatOpeningBrace(BraceType braceType); + void formatQuoteBody(); + void formatQuoteOpener(); + void formatPointerOrReference(); + void formatPointerOrReferenceCast(); + void formatPointerOrReferenceToMiddle(); + void formatPointerOrReferenceToName(); + void formatPointerOrReferenceToType(); + void fixOptionVariableConflicts(); + void goForward(int i); + void isLineBreakBeforeClosingHeader(); + void initContainer(vector<BraceType>*& container, vector<BraceType>* value); + void initNewLine(); + void padObjCMethodColon(); + void padObjCMethodPrefix(); + void padObjCParamType(); + void padObjCReturnType(); + void padOperators(const string* newOperator); + void padParens(); + void processPreprocessor(); + void resetEndOfStatement(); + void setAttachClosingBraceMode(bool state); + void stripCommentPrefix(); + void testForTimeToSplitFormattedLine(); + void trimContinuationLine(); + void updateFormattedLineSplitPointsPointerOrReference(size_t index); + size_t findFormattedLineSplitPoint() const; + size_t findNextChar(const string& line, char searchChar, int searchStart = 0) const; + const string* checkForHeaderFollowingComment(const string& firstLine) const; + const string* getFollowingOperator() const; + string getPreviousWord(const string& line, int currPos) const; + string peekNextText(const string& firstLine, + bool endOnEmptyLine = false, + shared_ptr<ASPeekStream> streamArg = nullptr) const; + +private: // variables + int formatterFileType; + vector<const string*>* headers; + vector<const string*>* nonParenHeaders; + vector<const string*>* preDefinitionHeaders; + vector<const string*>* preCommandHeaders; + vector<const string*>* operators; + vector<const string*>* assignmentOperators; + vector<const string*>* castOperators; + vector<const pair<const string, const string>* >* indentableMacros; // for ASEnhancer + + ASSourceIterator* sourceIterator; + ASEnhancer* enhancer; + + vector<const string*>* preBraceHeaderStack; + vector<BraceType>* braceTypeStack; + vector<int>* parenStack; + vector<bool>* structStack; + vector<bool>* questionMarkStack; + + string currentLine; + string formattedLine; + string readyFormattedLine; + string verbatimDelimiter; + const string* currentHeader; + char currentChar; + char previousChar; + char previousNonWSChar; + char previousCommandChar; + char quoteChar; + streamoff preprocBlockEnd; + int charNum; + int runInIndentChars; + int nextLineSpacePadNum; + int objCColonAlign; + int preprocBraceTypeStackSize; + int spacePadNum; + int tabIncrementIn; + int templateDepth; + int squareBracketCount; + size_t checksumIn; + size_t checksumOut; + size_t currentLineFirstBraceNum; // first brace location on currentLine + size_t formattedLineCommentNum; // comment location on formattedLine + size_t leadingSpaces; + size_t maxCodeLength; + + // possible split points + size_t maxSemi; // probably a 'for' statement + size_t maxAndOr; // probably an 'if' statement + size_t maxComma; + size_t maxParen; + size_t maxWhiteSpace; + size_t maxSemiPending; + size_t maxAndOrPending; + size_t maxCommaPending; + size_t maxParenPending; + size_t maxWhiteSpacePending; + + size_t previousReadyFormattedLineLength; + FormatStyle formattingStyle; + BraceMode braceFormatMode; + BraceType previousBraceType; + PointerAlign pointerAlignment; + ReferenceAlign referenceAlignment; + ObjCColonPad objCColonPadMode; + LineEndFormat lineEnd; + bool isVirgin; + bool isInVirginLine; + bool shouldPadCommas; + bool shouldPadOperators; + bool shouldPadParensOutside; + bool shouldPadFirstParen; + bool shouldPadParensInside; + bool shouldPadHeader; + bool shouldStripCommentPrefix; + bool shouldUnPadParens; + bool shouldConvertTabs; + bool shouldIndentCol1Comments; + bool shouldIndentPreprocBlock; + bool shouldCloseTemplates; + bool shouldAttachExternC; + bool shouldAttachNamespace; + bool shouldAttachClass; + bool shouldAttachClosingWhile; + bool shouldAttachInline; + bool isInLineComment; + bool isInComment; + bool isInCommentStartLine; + bool noTrimCommentContinuation; + bool isInPreprocessor; + bool isInPreprocessorBeautify; + bool isInTemplate; + bool doesLineStartComment; + bool lineEndsInCommentOnly; + bool lineIsCommentOnly; + bool lineIsLineCommentOnly; + bool lineIsEmpty; + bool isImmediatelyPostCommentOnly; + bool isImmediatelyPostEmptyLine; + bool isInClassInitializer; + bool isInQuote; + bool isInVerbatimQuote; + bool haveLineContinuationChar; + bool isInQuoteContinuation; + bool isHeaderInMultiStatementLine; + bool isSpecialChar; + bool isNonParenHeader; + bool foundQuestionMark; + bool foundPreDefinitionHeader; + bool foundNamespaceHeader; + bool foundClassHeader; + bool foundStructHeader; + bool foundInterfaceHeader; + bool foundPreCommandHeader; + bool foundPreCommandMacro; + bool foundTrailingReturnType; + bool foundCastOperator; + bool isInLineBreak; + bool endOfAsmReached; + bool endOfCodeReached; + bool lineCommentNoIndent; + bool isFormattingModeOff; + bool isInEnum; + bool isInExecSQL; + bool isInAsm; + bool isInAsmOneLine; + bool isInAsmBlock; + bool isLineReady; + bool elseHeaderFollowsComments; + bool caseHeaderFollowsComments; + bool isPreviousBraceBlockRelated; + bool isInPotentialCalculation; + bool isCharImmediatelyPostComment; + bool isPreviousCharPostComment; + bool isCharImmediatelyPostLineComment; + bool isCharImmediatelyPostOpenBlock; + bool isCharImmediatelyPostCloseBlock; + bool isCharImmediatelyPostTemplate; + bool isCharImmediatelyPostReturn; + bool isCharImmediatelyPostThrow; + bool isCharImmediatelyPostNewDelete; + bool isCharImmediatelyPostOperator; + bool isCharImmediatelyPostPointerOrReference; + bool isInObjCMethodDefinition; + bool isInObjCInterface; + bool isInObjCReturnType; + bool isInObjCSelector; + bool breakCurrentOneLineBlock; + bool shouldRemoveNextClosingBrace; + bool isInBraceRunIn; + bool currentLineBeginsWithBrace; + bool attachClosingBraceMode; + bool shouldBreakOneLineBlocks; + bool shouldBreakOneLineHeaders; + bool shouldBreakOneLineStatements; + bool shouldBreakClosingHeaderBraces; + bool shouldBreakElseIfs; + bool shouldBreakLineAfterLogical; + bool shouldAddBraces; + bool shouldAddOneLineBraces; + bool shouldRemoveBraces; + bool shouldPadMethodColon; + bool shouldPadMethodPrefix; + bool shouldReparseCurrentChar; + bool shouldUnPadMethodPrefix; + bool shouldPadReturnType; + bool shouldUnPadReturnType; + bool shouldPadParamType; + bool shouldUnPadParamType; + bool shouldDeleteEmptyLines; + bool needHeaderOpeningBrace; + bool shouldBreakLineAtNextChar; + bool shouldKeepLineUnbroken; + bool passedSemicolon; + bool passedColon; + bool isImmediatelyPostNonInStmt; + bool isCharImmediatelyPostNonInStmt; + bool isImmediatelyPostComment; + bool isImmediatelyPostLineComment; + bool isImmediatelyPostEmptyBlock; + bool isImmediatelyPostObjCMethodPrefix; + bool isImmediatelyPostPreprocessor; + bool isImmediatelyPostReturn; + bool isImmediatelyPostThrow; + bool isImmediatelyPostNewDelete; + bool isImmediatelyPostOperator; + bool isImmediatelyPostTemplate; + bool isImmediatelyPostPointerOrReference; + bool shouldBreakBlocks; + bool shouldBreakClosingHeaderBlocks; + bool isPrependPostBlockEmptyLineRequested; + bool isAppendPostBlockEmptyLineRequested; + bool isIndentableProprocessor; + bool isIndentableProprocessorBlock; + bool prependEmptyLine; + bool appendOpeningBrace; + bool foundClosingHeader; + bool isInHeader; + bool isImmediatelyPostHeader; + bool isInCase; + bool isFirstPreprocConditional; + bool processedFirstConditional; + bool isJavaStaticConstructor; + +private: // inline functions + // append the CURRENT character (curentChar) to the current formatted line. + void appendCurrentChar(bool canBreakLine = true) + { appendChar(currentChar, canBreakLine); } + + // check if a specific sequence exists in the current placement of the current line + bool isSequenceReached(const char* sequence) const + { return currentLine.compare(charNum, strlen(sequence), sequence) == 0; } + + // call ASBase::findHeader for the current character + const string* findHeader(const vector<const string*>* headers_) + { return ASBase::findHeader(currentLine, charNum, headers_); } + + // call ASBase::findOperator for the current character + const string* findOperator(const vector<const string*>* operators_) + { return ASBase::findOperator(currentLine, charNum, operators_); } +}; // Class ASFormatter + +//----------------------------------------------------------------------------- +// astyle namespace global declarations +//----------------------------------------------------------------------------- +// sort comparison functions for ASResource +bool sortOnLength(const string* a, const string* b); +bool sortOnName(const string* a, const string* b); + +} // namespace astyle + +// end of astyle namespace -------------------------------------------------- + +#endif // closes ASTYLE_H diff --git a/astyle/src/astyle_main.cpp b/astyle/src/astyle_main.cpp new file mode 100755 index 0000000000000000000000000000000000000000..e9d5c1a00d7902b4950ed51e6a63aa0cbfa475e4 --- /dev/null +++ b/astyle/src/astyle_main.cpp @@ -0,0 +1,3990 @@ +// astyle_main.cpp +// Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. +// This code is licensed under the MIT License. +// License.md describes the conditions under which this software may be distributed. + +/* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * + * AStyle_main source file map. + * This source file contains several classes. + * They are arranged as follows. + * --------------------------------------- + * namespace astyle { + * ASStreamIterator methods + * ASConsole methods + * // Windows specific + * // Linux specific + * ASLibrary methods + * // Windows specific + * // Linux specific + * ASOptions methods + * ASEncoding methods + * } // end of astyle namespace + * Global Area --------------------------- + * Java Native Interface functions + * AStyleMainUtf16 entry point + * AStyleMain entry point + * AStyleGetVersion entry point + * main entry point + * --------------------------------------- + * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * + */ + +//----------------------------------------------------------------------------- +// headers +//----------------------------------------------------------------------------- + +#include "astyle_main.h" + +#include <algorithm> +#include <cerrno> +#include <clocale> // needed by some compilers +#include <cstdlib> +#include <fstream> +#include <sstream> + +// includes for recursive getFileNames() function +#ifdef _WIN32 + #undef UNICODE // use ASCII windows functions + #include <windows.h> +#else + #include <dirent.h> + #include <unistd.h> + #include <sys/stat.h> + #ifdef __VMS + #include <unixlib.h> + #include <rms.h> + #include <ssdef.h> + #include <stsdef.h> + #include <lib$routines.h> + #include <starlet.h> + #endif /* __VMS */ +#endif + +//----------------------------------------------------------------------------- +// declarations +//----------------------------------------------------------------------------- + +// turn off MinGW automatic file globbing +// this CANNOT be in the astyle namespace +#ifndef ASTYLE_LIB + int _CRT_glob = 0; +#endif + +//---------------------------------------------------------------------------- +// astyle namespace +//---------------------------------------------------------------------------- + +namespace astyle { +// +// console build variables +#ifndef ASTYLE_LIB + #ifdef _WIN32 + char g_fileSeparator = '\\'; // Windows file separator + bool g_isCaseSensitive = false; // Windows IS NOT case sensitive + #else + char g_fileSeparator = '/'; // Linux file separator + bool g_isCaseSensitive = true; // Linux IS case sensitive + #endif // _WIN32 +#endif // ASTYLE_LIB + +// java library build variables +#ifdef ASTYLE_JNI + JNIEnv* g_env; + jobject g_obj; + jmethodID g_mid; +#endif + +const char* g_version = "3.0"; + +//----------------------------------------------------------------------------- +// ASStreamIterator class +// typename will be istringstream for GUI and istream otherwise +//----------------------------------------------------------------------------- + +template<typename T> +ASStreamIterator<T>::ASStreamIterator(T* in) +{ + inStream = in; + buffer.reserve(200); + eolWindows = 0; + eolLinux = 0; + eolMacOld = 0; + peekStart = 0; + prevLineDeleted = false; + checkForEmptyLine = false; + // get length of stream + inStream->seekg(0, inStream->end); + streamLength = inStream->tellg(); + inStream->seekg(0, inStream->beg); +} + +template<typename T> +ASStreamIterator<T>::~ASStreamIterator() +{ +} + +/** +* get the length of the input stream. +* streamLength variable is set by the constructor. +* +* @return length of the input file stream, converted to an int. +*/ +template<typename T> +int ASStreamIterator<T>::getStreamLength() const +{ + return static_cast<int>(streamLength); +} + +/** + * read the input stream, delete any end of line characters, + * and build a string that contains the input line. + * + * @return string containing the next input line minus any end of line characters + */ +template<typename T> +string ASStreamIterator<T>::nextLine(bool emptyLineWasDeleted) +{ + // verify that the current position is correct + assert(peekStart == 0); + + // a deleted line may be replaced if break-blocks is requested + // this sets up the compare to check for a replaced empty line + if (prevLineDeleted) + { + prevLineDeleted = false; + checkForEmptyLine = true; + } + if (!emptyLineWasDeleted) + prevBuffer = buffer; + else + prevLineDeleted = true; + + // read the next record + buffer.clear(); + char ch; + inStream->get(ch); + + while (!inStream->eof() && ch != '\n' && ch != '\r') + { + buffer.append(1, ch); + inStream->get(ch); + } + + if (inStream->eof()) + { + return buffer; + } + + int peekCh = inStream->peek(); + + // find input end-of-line characters + if (!inStream->eof()) + { + if (ch == '\r') // CR+LF is windows otherwise Mac OS 9 + { + if (peekCh == '\n') + { + inStream->get(); + eolWindows++; + } + else + eolMacOld++; + } + else // LF is Linux, allow for improbable LF/CR + { + if (peekCh == '\r') + { + inStream->get(); + eolWindows++; + } + else + eolLinux++; + } + } + else + { + inStream->clear(); + } + + // set output end of line characters + if (eolWindows >= eolLinux) + { + if (eolWindows >= eolMacOld) + outputEOL = "\r\n"; // Windows (CR+LF) + else + outputEOL = "\r"; // MacOld (CR) + } + else if (eolLinux >= eolMacOld) + outputEOL = "\n"; // Linux (LF) + else + outputEOL = "\r"; // MacOld (CR) + + return buffer; +} + +// save the current position and get the next line +// this can be called for multiple reads +// when finished peeking you MUST call peekReset() +// call this function from ASFormatter ONLY +template<typename T> +string ASStreamIterator<T>::peekNextLine() +{ + assert(hasMoreLines()); + string nextLine_; + char ch; + + if (peekStart == 0) + peekStart = inStream->tellg(); + + // read the next record + inStream->get(ch); + while (!inStream->eof() && ch != '\n' && ch != '\r') + { + nextLine_.append(1, ch); + inStream->get(ch); + } + + if (inStream->eof()) + { + return nextLine_; + } + + int peekCh = inStream->peek(); + + // remove end-of-line characters + if (!inStream->eof()) + { + if ((peekCh == '\n' || peekCh == '\r') && peekCh != ch) + inStream->get(); + } + + return nextLine_; +} + +// reset current position and EOF for peekNextLine() +template<typename T> +void ASStreamIterator<T>::peekReset() +{ + assert(peekStart != 0); + inStream->clear(); + inStream->seekg(peekStart); + peekStart = 0; +} + +// save the last input line after input has reached EOF +template<typename T> +void ASStreamIterator<T>::saveLastInputLine() +{ + assert(inStream->eof()); + prevBuffer = buffer; +} + +// return position of the get pointer +template<typename T> +streamoff ASStreamIterator<T>::tellg() +{ + return inStream->tellg(); +} + +// check for a change in line ends +template<typename T> +bool ASStreamIterator<T>::getLineEndChange(int lineEndFormat) const +{ + assert(lineEndFormat == LINEEND_DEFAULT + || lineEndFormat == LINEEND_WINDOWS + || lineEndFormat == LINEEND_LINUX + || lineEndFormat == LINEEND_MACOLD); + + bool lineEndChange = false; + if (lineEndFormat == LINEEND_WINDOWS) + lineEndChange = (eolLinux + eolMacOld != 0); + else if (lineEndFormat == LINEEND_LINUX) + lineEndChange = (eolWindows + eolMacOld != 0); + else if (lineEndFormat == LINEEND_MACOLD) + lineEndChange = (eolWindows + eolLinux != 0); + else + { + if (eolWindows > 0) + lineEndChange = (eolLinux + eolMacOld != 0); + else if (eolLinux > 0) + lineEndChange = (eolWindows + eolMacOld != 0); + else if (eolMacOld > 0) + lineEndChange = (eolWindows + eolLinux != 0); + } + return lineEndChange; +} + +//----------------------------------------------------------------------------- +// ASConsole class +// main function will be included only in the console build +//----------------------------------------------------------------------------- + +#ifndef ASTYLE_LIB + +ASConsole::ASConsole(ASFormatter& formatterArg) : formatter(formatterArg) +{ + errorStream = &cerr; + // command line options + isRecursive = false; + isDryRun = false; + noBackup = false; + preserveDate = false; + isVerbose = false; + isQuiet = false; + isFormattedOnly = false; + ignoreExcludeErrors = false; + ignoreExcludeErrorsDisplay = false; + optionsFileRequired = false; + useAscii = false; + // other variables + bypassBrowserOpen = false; + hasWildcard = false; + filesAreIdentical = true; + lineEndsMixed = false; + origSuffix = ".orig"; + mainDirectoryLength = 0; + filesFormatted = 0; + filesUnchanged = 0; + linesOut = 0; +} + +ASConsole::~ASConsole() +{} + +// rewrite a stringstream converting the line ends +void ASConsole::convertLineEnds(ostringstream& out, int lineEnd) +{ + assert(lineEnd == LINEEND_WINDOWS || lineEnd == LINEEND_LINUX || lineEnd == LINEEND_MACOLD); + const string& inStr = out.str(); // avoids strange looking syntax + string outStr; // the converted output + int inLength = (int)inStr.length(); + for (int pos = 0; pos < inLength; pos++) + { + if (inStr[pos] == '\r') + { + if (inStr[pos + 1] == '\n') + { + // CRLF + if (lineEnd == LINEEND_CR) + { + outStr += inStr[pos]; // Delete the LF + pos++; + continue; + } + else if (lineEnd == LINEEND_LF) + { + outStr += inStr[pos + 1]; // Delete the CR + pos++; + continue; + } + else + { + outStr += inStr[pos]; // Do not change + outStr += inStr[pos + 1]; + pos++; + continue; + } + } + else + { + // CR + if (lineEnd == LINEEND_CRLF) + { + outStr += inStr[pos]; // Insert the CR + outStr += '\n'; // Insert the LF + continue; + } + else if (lineEnd == LINEEND_LF) + { + outStr += '\n'; // Insert the LF + continue; + } + else + { + outStr += inStr[pos]; // Do not change + continue; + } + } + } + else if (inStr[pos] == '\n') + { + // LF + if (lineEnd == LINEEND_CRLF) + { + outStr += '\r'; // Insert the CR + outStr += inStr[pos]; // Insert the LF + continue; + } + else if (lineEnd == LINEEND_CR) + { + outStr += '\r'; // Insert the CR + continue; + } + else + { + outStr += inStr[pos]; // Do not change + continue; + } + } + else + { + outStr += inStr[pos]; // Write the current char + } + } + // replace the stream + out.str(outStr); +} + +void ASConsole::correctMixedLineEnds(ostringstream& out) +{ + LineEndFormat lineEndFormat = LINEEND_DEFAULT; + if (outputEOL == "\r\n") + lineEndFormat = LINEEND_WINDOWS; + if (outputEOL == "\n") + lineEndFormat = LINEEND_LINUX; + if (outputEOL == "\r") + lineEndFormat = LINEEND_MACOLD; + convertLineEnds(out, lineEndFormat); +} + +// check files for 16 or 32 bit encoding +// the file must have a Byte Order Mark (BOM) +// NOTE: some string functions don't work with NULLs (e.g. length()) +FileEncoding ASConsole::detectEncoding(const char* data, size_t dataSize) const +{ + FileEncoding encoding = ENCODING_8BIT; + + if (dataSize >= 4 && memcmp(data, "\x00\x00\xFE\xFF", 4) == 0) + encoding = UTF_32BE; + else if (dataSize >= 4 && memcmp(data, "\xFF\xFE\x00\x00", 4) == 0) + encoding = UTF_32LE; + else if (dataSize >= 2 && memcmp(data, "\xFE\xFF", 2) == 0) + encoding = UTF_16BE; + else if (dataSize >= 2 && memcmp(data, "\xFF\xFE", 2) == 0) + encoding = UTF_16LE; + + return encoding; +} + +// error exit without a message +void ASConsole::error() const +{ + (*errorStream) << _("\nArtistic Style has terminated") << endl; + exit(EXIT_FAILURE); +} + +// error exit with a message +void ASConsole::error(const char* why, const char* what) const +{ + (*errorStream) << why << ' ' << what << endl; + error(); +} + +/** + * If no files have been given, use cin for input and cout for output. + * + * This is used to format text for text editors like TextWrangler (Mac). + * Do NOT display any console messages when this function is used. + */ +void ASConsole::formatCinToCout() +{ + // check for files from --stdin= and --stdout= + if (!stdPathIn.empty()) + { + if (!freopen(stdPathIn.c_str(), "r", stdin)) + error("Cannot open input file", stdPathIn.c_str()); + } + if (!stdPathOut.empty()) + { + if (!freopen(stdPathOut.c_str(), "w", stdout)) + error("Cannot open output file", stdPathOut.c_str()); + + } + // Using cin.tellg() causes problems with both Windows and Linux. + // The Windows problem occurs when the input is not Windows line-ends. + // The tellg() will be out of sequence with the get() statements. + // The Linux cin.tellg() will return -1 (invalid). + // Copying the input sequentially to a stringstream before + // formatting solves the problem for both. + istream* inStream = &cin; + stringstream outStream; + char ch; + inStream->get(ch); + while (!inStream->eof() && !inStream->fail()) + { + outStream.put(ch); + inStream->get(ch); + } + ASStreamIterator<stringstream> streamIterator(&outStream); + // Windows pipe or redirection always outputs Windows line-ends. + // Linux pipe or redirection will output any line end. +#ifdef _WIN32 + LineEndFormat lineEndFormat = LINEEND_DEFAULT; +#else + LineEndFormat lineEndFormat = formatter.getLineEndFormat(); +#endif // _WIN32 + initializeOutputEOL(lineEndFormat); + formatter.init(&streamIterator); + + while (formatter.hasMoreLines()) + { + cout << formatter.nextLine(); + if (formatter.hasMoreLines()) + { + setOutputEOL(lineEndFormat, streamIterator.getOutputEOL()); + cout << outputEOL; + } + else + { + // this can happen if the file if missing a closing brace and break-blocks is requested + if (formatter.getIsLineReady()) + { + setOutputEOL(lineEndFormat, streamIterator.getOutputEOL()); + cout << outputEOL; + cout << formatter.nextLine(); + } + } + } + cout.flush(); +} + +/** + * Open input file, format it, and close the output. + * + * @param fileName_ The path and name of the file to be processed. + */ +void ASConsole::formatFile(const string& fileName_) +{ + stringstream in; + ostringstream out; + FileEncoding encoding = readFile(fileName_, in); + + // Unless a specific language mode has been set, set the language mode + // according to the file's suffix. + if (!formatter.getModeManuallySet()) + { + if (stringEndsWith(fileName_, string(".java"))) + formatter.setJavaStyle(); + else if (stringEndsWith(fileName_, string(".cs"))) + formatter.setSharpStyle(); + else + formatter.setCStyle(); + } + + // set line end format + string nextLine; // next output line + filesAreIdentical = true; // input and output files are identical + LineEndFormat lineEndFormat = formatter.getLineEndFormat(); + initializeOutputEOL(lineEndFormat); + // do this AFTER setting the file mode + ASStreamIterator<stringstream> streamIterator(&in); + formatter.init(&streamIterator); + + // format the file + while (formatter.hasMoreLines()) + { + nextLine = formatter.nextLine(); + out << nextLine; + linesOut++; + if (formatter.hasMoreLines()) + { + setOutputEOL(lineEndFormat, streamIterator.getOutputEOL()); + out << outputEOL; + } + else + { + streamIterator.saveLastInputLine(); // to compare the last input line + // this can happen if the file if missing a closing brace and break-blocks is requested + if (formatter.getIsLineReady()) + { + setOutputEOL(lineEndFormat, streamIterator.getOutputEOL()); + out << outputEOL; + nextLine = formatter.nextLine(); + out << nextLine; + linesOut++; + streamIterator.saveLastInputLine(); + } + } + + if (filesAreIdentical) + { + if (streamIterator.checkForEmptyLine) + { + if (nextLine.find_first_not_of(" \t") != string::npos) + filesAreIdentical = false; + } + else if (!streamIterator.compareToInputBuffer(nextLine)) + filesAreIdentical = false; + streamIterator.checkForEmptyLine = false; + } + } + // correct for mixed line ends + if (lineEndsMixed) + { + correctMixedLineEnds(out); + filesAreIdentical = false; + } + + // remove targetDirectory from filename if required by print + string displayName; + if (hasWildcard) + displayName = fileName_.substr(targetDirectory.length() + 1); + else + displayName = fileName_; + + // if file has changed, write the new file + if (!filesAreIdentical || streamIterator.getLineEndChange(lineEndFormat)) + { + if (!isDryRun) + writeFile(fileName_, encoding, out); + printMsg(_("Formatted %s\n"), displayName); + filesFormatted++; + } + else + { + if (!isFormattedOnly) + printMsg(_("Unchanged %s\n"), displayName); + filesUnchanged++; + } + + assert(formatter.getChecksumDiff() == 0); +} + +// build a vector of argv options +// the program path argv[0] is excluded +vector<string> ASConsole::getArgvOptions(int argc, char** argv) const +{ + vector<string> argvOptions; + for (int i = 1; i < argc; i++) + { + argvOptions.emplace_back(string(argv[i])); + } + return argvOptions; +} + +// for unit testing +vector<bool> ASConsole::getExcludeHitsVector() const +{ return excludeHitsVector; } + +// for unit testing +vector<string> ASConsole::getExcludeVector() const +{ return excludeVector; } + +// for unit testing +vector<string> ASConsole::getFileName() const +{ return fileName; } + +// for unit testing +vector<string> ASConsole::getFileNameVector() const +{ return fileNameVector; } + +// for unit testing +vector<string> ASConsole::getFileOptionsVector() const +{ return fileOptionsVector; } + +// for unit testing +bool ASConsole::getFilesAreIdentical() const +{ return filesAreIdentical; } + +// for unit testing +int ASConsole::getFilesFormatted() const +{ return filesFormatted; } + +// for unit testing +bool ASConsole::getIgnoreExcludeErrors() const +{ return ignoreExcludeErrors; } + +// for unit testing +bool ASConsole::getIgnoreExcludeErrorsDisplay() const +{ return ignoreExcludeErrorsDisplay; } + +// for unit testing +bool ASConsole::getIsDryRun() const +{ return isDryRun; } + +// for unit testing +bool ASConsole::getIsFormattedOnly() const +{ return isFormattedOnly; } + +// for unit testing +string ASConsole::getLanguageID() const +{ return localizer.getLanguageID(); } + +// for unit testing +bool ASConsole::getIsQuiet() const +{ return isQuiet; } + +// for unit testing +bool ASConsole::getIsRecursive() const +{ return isRecursive; } + +// for unit testing +bool ASConsole::getIsVerbose() const +{ return isVerbose; } + +// for unit testing +bool ASConsole::getLineEndsMixed() const +{ return lineEndsMixed; } + +// for unit testing +bool ASConsole::getNoBackup() const +{ return noBackup; } + +// for unit testing +string ASConsole::getOptionsFileName() const +{ return optionsFileName; } + +// for unit testing +vector<string> ASConsole::getOptionsVector() const +{ return optionsVector; } + +// for unit testing +string ASConsole::getOrigSuffix() const +{ return origSuffix; } + +// for unit testing +bool ASConsole::getPreserveDate() const +{ return preserveDate; } + +// for unit testing +string ASConsole::getStdPathIn() const +{ return stdPathIn; } + +// for unit testing +string ASConsole::getStdPathOut() const +{ return stdPathOut; } + +// for unit testing +void ASConsole::setBypassBrowserOpen(bool state) +{ bypassBrowserOpen = state; } + +// for unit testing +ostream* ASConsole::getErrorStream() const +{ + return errorStream; +} + +void ASConsole::setErrorStream(ostream* errStreamPtr) +{ + errorStream = errStreamPtr; +} + +string ASConsole::getParam(const string& arg, const char* op) +{ + return arg.substr(strlen(op)); +} + +// initialize output end of line +void ASConsole::initializeOutputEOL(LineEndFormat lineEndFormat) +{ + assert(lineEndFormat == LINEEND_DEFAULT + || lineEndFormat == LINEEND_WINDOWS + || lineEndFormat == LINEEND_LINUX + || lineEndFormat == LINEEND_MACOLD); + + outputEOL.clear(); // current line end + prevEOL.clear(); // previous line end + lineEndsMixed = false; // output has mixed line ends, LINEEND_DEFAULT only + + if (lineEndFormat == LINEEND_WINDOWS) + outputEOL = "\r\n"; + else if (lineEndFormat == LINEEND_LINUX) + outputEOL = "\n"; + else if (lineEndFormat == LINEEND_MACOLD) + outputEOL = "\r"; + else + outputEOL.clear(); +} + +FileEncoding ASConsole::readFile(const string& fileName_, stringstream& in) const +{ + const int blockSize = 65536; // 64 KB + ifstream fin(fileName_.c_str(), ios::binary); + if (!fin) + error("Cannot open input file", fileName_.c_str()); + char* data = new (nothrow) char[blockSize]; + if (data == nullptr) + error("Cannot allocate memory for input file", fileName_.c_str()); + fin.read(data, blockSize); + if (fin.bad()) + error("Cannot read input file", fileName_.c_str()); + size_t dataSize = static_cast<size_t>(fin.gcount()); + FileEncoding encoding = detectEncoding(data, dataSize); + if (encoding == UTF_32BE || encoding == UTF_32LE) + error(_("Cannot process UTF-32 encoding"), fileName_.c_str()); + bool firstBlock = true; + bool isBigEndian = (encoding == UTF_16BE); + while (dataSize != 0) + { + if (encoding == UTF_16LE || encoding == UTF_16BE) + { + // convert utf-16 to utf-8 + size_t utf8Size = utf8_16.utf8LengthFromUtf16(data, dataSize, isBigEndian); + char* utf8Out = new (nothrow) char[utf8Size]; + if (utf8Out == nullptr) + error("Cannot allocate memory for utf-8 conversion", fileName_.c_str()); + size_t utf8Len = utf8_16.utf16ToUtf8(data, dataSize, isBigEndian, firstBlock, utf8Out); + assert(utf8Len == utf8Size); + in << string(utf8Out, utf8Len); + delete[] utf8Out; + } + else + in << string(data, dataSize); + fin.read(data, blockSize); + if (fin.bad()) + error("Cannot read input file", fileName_.c_str()); + dataSize = static_cast<size_t>(fin.gcount()); + firstBlock = false; + } + fin.close(); + delete[] data; + return encoding; +} + +void ASConsole::setIgnoreExcludeErrors(bool state) +{ ignoreExcludeErrors = state; } + +void ASConsole::setIgnoreExcludeErrorsAndDisplay(bool state) +{ ignoreExcludeErrors = state; ignoreExcludeErrorsDisplay = state; } + +void ASConsole::setIsFormattedOnly(bool state) +{ isFormattedOnly = state; } + +void ASConsole::setIsQuiet(bool state) +{ isQuiet = state; } + +void ASConsole::setIsRecursive(bool state) +{ isRecursive = state; } + +void ASConsole::setIsDryRun(bool state) +{ isDryRun = state; } + +void ASConsole::setIsVerbose(bool state) +{ isVerbose = state; } + +void ASConsole::setNoBackup(bool state) +{ noBackup = state; } + +void ASConsole::setOptionsFileName(const string& name) +{ optionsFileName = name; } + +void ASConsole::setOrigSuffix(const string& suffix) +{ origSuffix = suffix; } + +void ASConsole::setPreserveDate(bool state) +{ preserveDate = state; } + +void ASConsole::setStdPathIn(const string& path) +{ stdPathIn = path; } + +void ASConsole::setStdPathOut(const string& path) +{ stdPathOut = path; } + +// set outputEOL variable +void ASConsole::setOutputEOL(LineEndFormat lineEndFormat, const string& currentEOL) +{ + if (lineEndFormat == LINEEND_DEFAULT) + { + outputEOL = currentEOL; + if (prevEOL.empty()) + prevEOL = outputEOL; + if (prevEOL != outputEOL) + { + lineEndsMixed = true; + filesAreIdentical = false; + prevEOL = outputEOL; + } + } + else + { + prevEOL = currentEOL; + if (prevEOL != outputEOL) + filesAreIdentical = false; + } +} + +#ifdef _WIN32 // Windows specific + +/** + * WINDOWS function to display the last system error. + */ +void ASConsole::displayLastError() +{ + LPSTR msgBuf; + DWORD lastError = GetLastError(); + FormatMessage(FORMAT_MESSAGE_ALLOCATE_BUFFER | FORMAT_MESSAGE_FROM_SYSTEM, + nullptr, + lastError, + MAKELANGID(LANG_NEUTRAL, SUBLANG_DEFAULT), // Default language + (LPSTR) &msgBuf, + 0, + nullptr + ); + // Display the string. + (*errorStream) << "Error (" << lastError << ") " << msgBuf << endl; + // Free the buffer. + LocalFree(msgBuf); +} + +/** + * WINDOWS function to get the current directory. + * NOTE: getenv("CD") does not work for Windows Vista. + * The Windows function GetCurrentDirectory is used instead. + * + * @return The path of the current directory + */ +string ASConsole::getCurrentDirectory(const string& fileName_) const +{ + char currdir[MAX_PATH]; + currdir[0] = '\0'; + if (!GetCurrentDirectory(sizeof(currdir), currdir)) + error("Cannot find file", fileName_.c_str()); + return string(currdir); +} + +/** + * WINDOWS function to resolve wildcards and recurse into sub directories. + * The fileName vector is filled with the path and names of files to process. + * + * @param directory The path of the directory to be processed. + * @param wildcard The wildcard to be processed (e.g. *.cpp). + */ +void ASConsole::getFileNames(const string& directory, const string& wildcard) +{ + vector<string> subDirectory; // sub directories of directory + WIN32_FIND_DATA findFileData; // for FindFirstFile and FindNextFile + + // Find the first file in the directory + // Find will get at least "." and "..". + string firstFile = directory + "\\*"; + HANDLE hFind = FindFirstFile(firstFile.c_str(), &findFileData); + + if (hFind == INVALID_HANDLE_VALUE) + { + // Error (3) The system cannot find the path specified. + // Error (123) The filename, directory name, or volume label syntax is incorrect. + // ::FindClose(hFind); before exiting + displayLastError(); + error(_("Cannot open directory"), directory.c_str()); + } + + // save files and sub directories + do + { + // skip hidden or read only + if (findFileData.cFileName[0] == '.' + || (findFileData.dwFileAttributes & FILE_ATTRIBUTE_HIDDEN) + || (findFileData.dwFileAttributes & FILE_ATTRIBUTE_READONLY)) + continue; + + // is this a sub directory + if (findFileData.dwFileAttributes & FILE_ATTRIBUTE_DIRECTORY) + { + if (!isRecursive) + continue; + // if a sub directory and recursive, save sub directory + string subDirectoryPath = directory + g_fileSeparator + findFileData.cFileName; + if (isPathExclued(subDirectoryPath)) + printMsg(_("Exclude %s\n"), subDirectoryPath.substr(mainDirectoryLength)); + else + subDirectory.emplace_back(subDirectoryPath); + continue; + } + + // save the file name + string filePathName = directory + g_fileSeparator + findFileData.cFileName; + // check exclude before wildcmp to avoid "unmatched exclude" error + bool isExcluded = isPathExclued(filePathName); + // save file name if wildcard match + if (wildcmp(wildcard.c_str(), findFileData.cFileName)) + { + if (isExcluded) + printMsg(_("Exclude %s\n"), filePathName.substr(mainDirectoryLength)); + else + fileName.emplace_back(filePathName); + } + } + while (FindNextFile(hFind, &findFileData) != 0); + + // check for processing error + ::FindClose(hFind); + DWORD dwError = GetLastError(); + if (dwError != ERROR_NO_MORE_FILES) + error("Error processing directory", directory.c_str()); + + // recurse into sub directories + // if not doing recursive subDirectory is empty + for (unsigned i = 0; i < subDirectory.size(); i++) + getFileNames(subDirectory[i], wildcard); + + return; +} + +/** + * WINDOWS function to format a number according to the current locale. + * This formats positive integers only, no float. + * + * @param num The number to be formatted. + * @param lcid The LCID of the locale to be used for testing. + * @return The formatted number. + */ +string ASConsole::getNumberFormat(int num, size_t lcid) const +{ +#if defined(_MSC_VER) || defined(__MINGW32__) || defined(__BORLANDC__) || defined(__GNUC__) + // Compilers that don't support C++ locales should still support this assert. + // The C locale should be set but not the C++. + // This function is not necessary if the C++ locale is set. + // The locale().name() return value is not portable to all compilers. + assert(locale().name() == "C"); +#endif + // convert num to a string + stringstream alphaNum; + alphaNum << num; + string number = alphaNum.str(); + if (useAscii) + return number; + + // format the number using the Windows API + if (lcid == 0) + lcid = LOCALE_USER_DEFAULT; + int outSize = ::GetNumberFormat(lcid, 0, number.c_str(), nullptr, nullptr, 0); + char* outBuf = new (nothrow) char[outSize]; + if (outBuf == nullptr) + return number; + ::GetNumberFormat(lcid, 0, number.c_str(), nullptr, outBuf, outSize); + string formattedNum(outBuf); + delete[] outBuf; + // remove the decimal + int decSize = ::GetLocaleInfo(lcid, LOCALE_SDECIMAL, nullptr, 0); + char* decBuf = new (nothrow) char[decSize]; + if (decBuf == nullptr) + return number; + ::GetLocaleInfo(lcid, LOCALE_SDECIMAL, decBuf, decSize); + size_t i = formattedNum.rfind(decBuf); + delete[] decBuf; + if (i != string::npos) + formattedNum.erase(i); + if (!formattedNum.length()) + formattedNum = "0"; + return formattedNum; +} + +/** + * WINDOWS function to open a HTML file in the default browser. + */ +void ASConsole::launchDefaultBrowser(const char* filePathIn /*nullptr*/) const +{ + struct stat statbuf; + const char* envPaths[] = { "PROGRAMFILES(X86)", "PROGRAMFILES" }; + size_t pathsLen = sizeof(envPaths) / sizeof(envPaths[0]); + string htmlDefaultPath; + for (size_t i = 0; i < pathsLen; i++) + { + const char* envPath = getenv(envPaths[i]); + if (envPath == nullptr) + continue; + htmlDefaultPath = envPath; + if (htmlDefaultPath.length() > 0 + && htmlDefaultPath[htmlDefaultPath.length() - 1] == g_fileSeparator) + htmlDefaultPath.erase(htmlDefaultPath.length() - 1); + htmlDefaultPath.append("\\AStyle\\doc"); + if (stat(htmlDefaultPath.c_str(), &statbuf) == 0 && statbuf.st_mode & S_IFDIR) + break; + } + htmlDefaultPath.append("\\"); + + // build file path + string htmlFilePath; + if (filePathIn == nullptr) + htmlFilePath = htmlDefaultPath + "astyle.html"; + else + { + if (strpbrk(filePathIn, "\\/") == nullptr) + htmlFilePath = htmlDefaultPath + filePathIn; + else + htmlFilePath = filePathIn; + } + standardizePath(htmlFilePath); + if (stat(htmlFilePath.c_str(), &statbuf) != 0 || !(statbuf.st_mode & S_IFREG)) + { + printf(_("Cannot open HTML file %s\n"), htmlFilePath.c_str()); + return; + } + + SHELLEXECUTEINFO sei = { sizeof(sei), 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 }; + sei.fMask = SEE_MASK_FLAG_NO_UI; + sei.lpVerb = "open"; + sei.lpFile = htmlFilePath.c_str(); + sei.nShow = SW_SHOWNORMAL; + + // browser open will be bypassed in test programs + printf(_("Opening HTML documentation %s\n"), htmlFilePath.c_str()); + if (!bypassBrowserOpen) + { + int ret = ShellExecuteEx(&sei); + if (!ret) + error(_("Command execute failure"), htmlFilePath.c_str()); + } +} + +#else // Linux specific + +/** + * LINUX function to get the current directory. + * This is done if the fileName does not contain a path. + * It is probably from an editor sending a single file. + * + * @param fileName_ The filename is used only for the error message. + * @return The path of the current directory + */ +string ASConsole::getCurrentDirectory(const string& fileName_) const +{ + char* currdir = getenv("PWD"); + if (currdir == nullptr) + error("Cannot find file", fileName_.c_str()); + return string(currdir); +} + +/** + * LINUX function to resolve wildcards and recurse into sub directories. + * The fileName vector is filled with the path and names of files to process. + * + * @param directory The path of the directory to be processed. + * @param wildcard The wildcard to be processed (e.g. *.cpp). + */ +void ASConsole::getFileNames(const string& directory, const string& wildcard) +{ + struct dirent* entry; // entry from readdir() + struct stat statbuf; // entry from stat() + vector<string> subDirectory; // sub directories of this directory + + // errno is defined in <errno.h> and is set for errors in opendir, readdir, or stat + errno = 0; + + DIR* dp = opendir(directory.c_str()); + if (dp == nullptr) + error(_("Cannot open directory"), directory.c_str()); + + // save the first fileName entry for this recursion + const unsigned firstEntry = fileName.size(); + + // save files and sub directories + while ((entry = readdir(dp)) != nullptr) + { + // get file status + string entryFilepath = directory + g_fileSeparator + entry->d_name; + if (stat(entryFilepath.c_str(), &statbuf) != 0) + { + if (errno == EOVERFLOW) // file over 2 GB is OK + { + errno = 0; + continue; + } + perror("errno message"); + error("Error getting file status in directory", directory.c_str()); + } + // skip hidden or read only + if (entry->d_name[0] == '.' || !(statbuf.st_mode & S_IWUSR)) + continue; + // if a sub directory and recursive, save sub directory + if (S_ISDIR(statbuf.st_mode) && isRecursive) + { + if (isPathExclued(entryFilepath)) + printMsg(_("Exclude %s\n"), entryFilepath.substr(mainDirectoryLength)); + else + subDirectory.emplace_back(entryFilepath); + continue; + } + + // if a file, save file name + if (S_ISREG(statbuf.st_mode)) + { + // check exclude before wildcmp to avoid "unmatched exclude" error + bool isExcluded = isPathExclued(entryFilepath); + // save file name if wildcard match + if (wildcmp(wildcard.c_str(), entry->d_name) != 0) + { + if (isExcluded) + printMsg(_("Exclude %s\n"), entryFilepath.substr(mainDirectoryLength)); + else + fileName.emplace_back(entryFilepath); + } + } + } + + if (closedir(dp) != 0) + { + perror("errno message"); + error("Error reading directory", directory.c_str()); + } + + // sort the current entries for fileName + if (firstEntry < fileName.size()) + sort(&fileName[firstEntry], &fileName[fileName.size()]); + + // recurse into sub directories + // if not doing recursive, subDirectory is empty + if (subDirectory.size() > 1) + sort(subDirectory.begin(), subDirectory.end()); + for (unsigned i = 0; i < subDirectory.size(); i++) + { + getFileNames(subDirectory[i], wildcard); + } +} + +/** + * LINUX function to get locale information and call getNumberFormat. + * This formats positive integers only, no float. + * + * @param num The number to be formatted. + * size_t is for compatibility with the Windows function. + * @return The formatted number. + */ +string ASConsole::getNumberFormat(int num, size_t /*lcid*/) const +{ +#if defined(_MSC_VER) || defined(__MINGW32__) || defined(__BORLANDC__) || defined(__GNUC__) + // Compilers that don't support C++ locales should still support this assert. + // The C locale should be set but not the C++. + // This function is not necessary if the C++ locale is set. + // The locale().name() return value is not portable to all compilers. + assert(locale().name() == "C"); +#endif + + // get the locale info + struct lconv* lc; + lc = localeconv(); + + // format the number + return getNumberFormat(num, lc->grouping, lc->thousands_sep); +} + +/** + * LINUX function to format a number according to the current locale. + * This formats positive integers only, no float. + * + * @param num The number to be formatted. + * @param groupingArg The grouping string from the locale. + * @param separator The thousands group separator from the locale. + * @return The formatted number. + */ +string ASConsole::getNumberFormat(int num, const char* groupingArg, const char* separator) const +{ + // convert num to a string + stringstream alphaNum; + alphaNum << num; + string number = alphaNum.str(); + // format the number from right to left + string formattedNum; + size_t ig = 0; // grouping index + int grouping = groupingArg[ig]; + int i = number.length(); + // check for no grouping + if (grouping == 0) + grouping = number.length(); + while (i > 0) + { + // extract a group of numbers + string group; + if (i < grouping) + group = number; + else + group = number.substr(i - grouping); + // update formatted number + formattedNum.insert(0, group); + i -= grouping; + if (i < 0) + i = 0; + if (i > 0) + formattedNum.insert(0, separator); + number.erase(i); + // update grouping + if (groupingArg[ig] != '\0' + && groupingArg[ig + 1] != '\0') + grouping = groupingArg[++ig]; + } + return formattedNum; +} + +/** + * LINUX function to open a HTML file in the default browser. + * Use xdg-open from freedesktop.org cross-desktop compatibility suite xdg-utils. + * see http://portland.freedesktop.org/wiki/ + * This is installed on most modern distributions. + */ +void ASConsole::launchDefaultBrowser(const char* filePathIn /*nullptr*/) const +{ + struct stat statbuf; + string htmlDefaultPath = "/usr/share/doc/astyle/html/"; + string htmlDefaultFile = "astyle.html"; + + // build file path + string htmlFilePath; + if (filePathIn == nullptr) + htmlFilePath = htmlDefaultPath + htmlDefaultFile; + else + { + if (strpbrk(filePathIn, "\\/") == nullptr) + htmlFilePath = htmlDefaultPath + filePathIn; + else + htmlFilePath = filePathIn; + } + standardizePath(htmlFilePath); + if (stat(htmlFilePath.c_str(), &statbuf) != 0 || !(statbuf.st_mode & S_IFREG)) + { + printf(_("Cannot open HTML file %s\n"), htmlFilePath.c_str()); + return; + } + + // get search paths + const char* envPaths = getenv("PATH"); + if (envPaths == nullptr) + envPaths = "?"; + size_t envlen = strlen(envPaths); + char* paths = new char[envlen + 1]; + strcpy(paths, envPaths); + // find xdg-open (usually in /usr/bin) + // Mac uses open instead +#ifdef __APPLE__ + const char* fileOpen = "open"; +#else + const char* fileOpen = "xdg-open"; +#endif + string searchPath; + char* searchDir = strtok(paths, ":"); + while (searchDir != nullptr) + { + searchPath = searchDir; + if (searchPath.length() > 0 + && searchPath[searchPath.length() - 1] != g_fileSeparator) + searchPath.append(string(1, g_fileSeparator)); + searchPath.append(fileOpen); + if (stat(searchPath.c_str(), &statbuf) == 0 && (statbuf.st_mode & S_IFREG)) + break; + searchDir = strtok(nullptr, ":"); + } + delete[] paths; + if (searchDir == nullptr) + error(_("Command is not installed"), fileOpen); + + // browser open will be bypassed in test programs + printf(_("Opening HTML documentation %s\n"), htmlFilePath.c_str()); + if (!bypassBrowserOpen) + { + execlp(fileOpen, fileOpen, htmlFilePath.c_str(), nullptr); + // execlp will NOT return if successful + error(_("Command execute failure"), fileOpen); + } +} + +#endif // _WIN32 + +// get individual file names from the command-line file path +void ASConsole::getFilePaths(const string& filePath) +{ + fileName.clear(); + targetDirectory = string(); + targetFilename = string(); + + // separate directory and file name + size_t separator = filePath.find_last_of(g_fileSeparator); + if (separator == string::npos) + { + // if no directory is present, use the currently active directory + targetDirectory = getCurrentDirectory(filePath); + targetFilename = filePath; + mainDirectoryLength = targetDirectory.length() + 1; // +1 includes trailing separator + } + else + { + targetDirectory = filePath.substr(0, separator); + targetFilename = filePath.substr(separator + 1); + mainDirectoryLength = targetDirectory.length() + 1; // +1 includes trailing separator + } + + if (targetFilename.length() == 0) + { + fprintf(stderr, _("Missing filename in %s\n"), filePath.c_str()); + error(); + } + + // check filename for wildcards + hasWildcard = false; + if (targetFilename.find_first_of("*?") != string::npos) + hasWildcard = true; + + // clear exclude hits vector + size_t excludeHitsVectorSize = excludeHitsVector.size(); + for (size_t ix = 0; ix < excludeHitsVectorSize; ix++) + excludeHitsVector[ix] = false; + + // If the filename is not quoted on Linux, bash will replace the + // wildcard instead of passing it to the program. + if (isRecursive && !hasWildcard) + { + fprintf(stderr, "%s\n", _("Recursive option with no wildcard")); +#ifndef _WIN32 + fprintf(stderr, "%s\n", _("Did you intend quote the filename")); +#endif + error(); + } + + // display directory name for wildcard processing + if (hasWildcard) + { + printSeparatingLine(); + printMsg(_("Directory %s\n"), targetDirectory + g_fileSeparator + targetFilename); + } + + // create a vector of paths and file names to process + if (hasWildcard || isRecursive) + getFileNames(targetDirectory, targetFilename); + else + { + // verify a single file is not a directory (needed on Linux) + string entryFilepath = targetDirectory + g_fileSeparator + targetFilename; + struct stat statbuf; + if (stat(entryFilepath.c_str(), &statbuf) == 0 && (statbuf.st_mode & S_IFREG)) + fileName.emplace_back(entryFilepath); + } + + // check for unprocessed excludes + bool excludeErr = false; + for (size_t ix = 0; ix < excludeHitsVector.size(); ix++) + { + if (!excludeHitsVector[ix]) + { + excludeErr = true; + if (!ignoreExcludeErrorsDisplay) + { + if (ignoreExcludeErrors) + printMsg(_("Exclude (unmatched) %s\n"), excludeVector[ix]); + else + fprintf(stderr, _("Exclude (unmatched) %s\n"), excludeVector[ix].c_str()); + } + else + { + if (!ignoreExcludeErrors) + fprintf(stderr, _("Exclude (unmatched) %s\n"), excludeVector[ix].c_str()); + } + } + } + + if (excludeErr && !ignoreExcludeErrors) + { + if (hasWildcard && !isRecursive) + fprintf(stderr, "%s\n", _("Did you intend to use --recursive")); + error(); + } + + // check if files were found (probably an input error if not) + if (fileName.empty()) + { + fprintf(stderr, _("No file to process %s\n"), filePath.c_str()); + if (hasWildcard && !isRecursive) + fprintf(stderr, "%s\n", _("Did you intend to use --recursive")); + error(); + } + + if (hasWildcard) + printSeparatingLine(); +} + +bool ASConsole::fileNameVectorIsEmpty() const +{ + return fileNameVector.empty(); +} + +bool ASConsole::isOption(const string& arg, const char* op) +{ + return arg.compare(op) == 0; +} + +bool ASConsole::isOption(const string& arg, const char* a, const char* b) +{ + return (isOption(arg, a) || isOption(arg, b)); +} + +bool ASConsole::isParamOption(const string& arg, const char* option) +{ + bool retVal = arg.compare(0, strlen(option), option) == 0; + // if comparing for short option, 2nd char of arg must be numeric + if (retVal && strlen(option) == 1 && arg.length() > 1) + if (!isdigit((unsigned char)arg[1])) + retVal = false; + return retVal; +} + +// compare a path to the exclude vector +// used for both directories and filenames +// updates the g_excludeHitsVector +// return true if a match +bool ASConsole::isPathExclued(const string& subPath) +{ + bool retVal = false; + + // read the exclude vector checking for a match + for (size_t i = 0; i < excludeVector.size(); i++) + { + string exclude = excludeVector[i]; + + if (subPath.length() < exclude.length()) + continue; + + size_t compareStart = subPath.length() - exclude.length(); + // subPath compare must start with a directory name + if (compareStart > 0) + { + char lastPathChar = subPath[compareStart - 1]; + if (lastPathChar != g_fileSeparator) + continue; + } + + string compare = subPath.substr(compareStart); + if (!g_isCaseSensitive) + { + // make it case insensitive for Windows + for (size_t j = 0; j < compare.length(); j++) + compare[j] = (char)tolower(compare[j]); + for (size_t j = 0; j < exclude.length(); j++) + exclude[j] = (char)tolower(exclude[j]); + } + // compare sub directory to exclude data - must check them all + if (compare == exclude) + { + excludeHitsVector[i] = true; + retVal = true; + break; + } + } + return retVal; +} + +void ASConsole::printHelp() const +{ + cout << endl; + cout << " Artistic Style " << g_version << endl; + cout << " Maintained by: Jim Pattee\n"; + cout << " Original Author: Tal Davidson\n"; + cout << endl; + cout << "Usage:\n"; + cout << "------\n"; + cout << " astyle [OPTIONS] File1 File2 File3 [...]\n"; + cout << endl; + cout << " astyle [OPTIONS] < Original > Beautified\n"; + cout << endl; + cout << " When indenting a specific file, the resulting indented file RETAINS\n"; + cout << " the original file-name. The original pre-indented file is renamed,\n"; + cout << " with a suffix of \'.orig\' added to the original filename.\n"; + cout << endl; + cout << " Wildcards (* and ?) may be used in the filename.\n"; + cout << " A \'recursive\' option can process directories recursively.\n"; + cout << endl; + cout << " By default, astyle is set up to indent with four spaces per indent,\n"; + cout << " a maximal indentation of 40 spaces inside continuous statements,\n"; + cout << " a minimum indentation of eight spaces inside conditional statements,\n"; + cout << " and NO formatting options.\n"; + cout << endl; + cout << "Options:\n"; + cout << "--------\n"; + cout << " This program follows the usual GNU command line syntax.\n"; + cout << " Long options (starting with '--') must be written one at a time.\n"; + cout << " Short options (starting with '-') may be appended together.\n"; + cout << " Thus, -bps4 is the same as -b -p -s4.\n"; + cout << endl; + cout << "Options File:\n"; + cout << "-------------\n"; + cout << " Artistic Style looks for a default options file in the\n"; + cout << " following order:\n"; + cout << " 1. The contents of the ARTISTIC_STYLE_OPTIONS environment\n"; + cout << " variable if it exists.\n"; + cout << " 2. The file called .astylerc in the directory pointed to by the\n"; + cout << " HOME environment variable ( i.e. $HOME/.astylerc ).\n"; + cout << " 3. The file called astylerc in the directory pointed to by the\n"; + cout << " USERPROFILE environment variable (i.e. %USERPROFILE%\\astylerc).\n"; + cout << " If a default options file is found, the options in this file will\n"; + cout << " be parsed BEFORE the command-line options.\n"; + cout << " Long options within the default option file may be written without\n"; + cout << " the preliminary '--'.\n"; + cout << endl; + cout << "Disable Formatting:\n"; + cout << "-------------------\n"; + cout << " Disable Block\n"; + cout << " Blocks of code can be disabled with the comment tags *INDENT-OFF*\n"; + cout << " and *INDENT-ON*. It must be contained in a one-line comment.\n"; + cout << endl; + cout << " Disable Line\n"; + cout << " Padding of operators can be disabled on a single line using the\n"; + cout << " comment tag *NOPAD*. It must be contained in a line-end comment.\n"; + cout << endl; + cout << "Brace Style Options:\n"; + cout << "--------------------\n"; + cout << " default brace style\n"; + cout << " If no brace style is requested, the opening braces will not be\n"; + cout << " changed and closing braces will be broken from the preceding line.\n"; + cout << endl; + cout << " --style=allman OR --style=bsd OR --style=break OR -A1\n"; + cout << " Allman style formatting/indenting.\n"; + cout << " Broken braces.\n"; + cout << endl; + cout << " --style=java OR --style=attach OR -A2\n"; + cout << " Java style formatting/indenting.\n"; + cout << " Attached braces.\n"; + cout << endl; + cout << " --style=kr OR --style=k&r OR --style=k/r OR -A3\n"; + cout << " Kernighan & Ritchie style formatting/indenting.\n"; + cout << " Linux braces.\n"; + cout << endl; + cout << " --style=stroustrup OR -A4\n"; + cout << " Stroustrup style formatting/indenting.\n"; + cout << " Linux braces.\n"; + cout << endl; + cout << " --style=whitesmith OR -A5\n"; + cout << " Whitesmith style formatting/indenting.\n"; + cout << " Broken, indented braces.\n"; + cout << " Indented class blocks and switch blocks.\n"; + cout << endl; + cout << " --style=vtk OR -A15\n"; + cout << " VTK style formatting/indenting.\n"; + cout << " Broken, indented braces except for the opening braces.\n"; + cout << endl; + cout << " --style=banner OR -A6\n"; + cout << " Banner style formatting/indenting.\n"; + cout << " Attached, indented braces.\n"; + cout << endl; + cout << " --style=gnu OR -A7\n"; + cout << " GNU style formatting/indenting.\n"; + cout << " Broken braces, indented blocks.\n"; + cout << endl; + cout << " --style=linux OR --style=knf OR -A8\n"; + cout << " Linux style formatting/indenting.\n"; + cout << " Linux braces, minimum conditional indent is one-half indent.\n"; + cout << endl; + cout << " --style=horstmann OR --style=run-in OR -A9\n"; + cout << " Horstmann style formatting/indenting.\n"; + cout << " Run-in braces, indented switches.\n"; + cout << endl; + cout << " --style=1tbs OR --style=otbs OR -A10\n"; + cout << " One True Brace Style formatting/indenting.\n"; + cout << " Linux braces, add braces to all conditionals.\n"; + cout << endl; + cout << " --style=google OR -A14\n"; + cout << " Google style formatting/indenting.\n"; + cout << " Attached braces, indented class modifiers.\n"; + cout << endl; + cout << " --style=mozilla OR -A16\n"; + cout << " Mozilla style formatting/indenting.\n"; + cout << " Linux braces, with broken braces for structs and enums,\n"; + cout << " and attached braces for namespaces.\n"; + cout << endl; + cout << " --style=pico OR -A11\n"; + cout << " Pico style formatting/indenting.\n"; + cout << " Run-in opening braces and attached closing braces.\n"; + cout << " Uses keep one line blocks and keep one line statements.\n"; + cout << endl; + cout << " --style=lisp OR -A12\n"; + cout << " Lisp style formatting/indenting.\n"; + cout << " Attached opening braces and attached closing braces.\n"; + cout << " Uses keep one line statements.\n"; + cout << endl; + cout << "Tab Options:\n"; + cout << "------------\n"; + cout << " default indent option\n"; + cout << " If no indentation option is set, the default\n"; + cout << " option of 4 spaces per indent will be used.\n"; + cout << endl; + cout << " --indent=spaces=# OR -s#\n"; + cout << " Indent using # spaces per indent. Not specifying #\n"; + cout << " will result in a default of 4 spaces per indent.\n"; + cout << endl; + cout << " --indent=tab OR --indent=tab=# OR -t OR -t#\n"; + cout << " Indent using tab characters, assuming that each\n"; + cout << " indent is # spaces long. Not specifying # will result\n"; + cout << " in a default assumption of 4 spaces per indent.\n"; + cout << endl; + cout << " --indent=force-tab=# OR -T#\n"; + cout << " Indent using tab characters, assuming that each\n"; + cout << " indent is # spaces long. Force tabs to be used in areas\n"; + cout << " AStyle would prefer to use spaces.\n"; + cout << endl; + cout << " --indent=force-tab-x=# OR -xT#\n"; + cout << " Allows the tab length to be set to a length that is different\n"; + cout << " from the indent length. This may cause the indentation to be\n"; + cout << " a mix of both spaces and tabs. This option sets the tab length.\n"; + cout << endl; + cout << "Brace Modify Options:\n"; + cout << "---------------------\n"; + cout << " --attach-namespaces OR -xn\n"; + cout << " Attach braces to a namespace statement.\n"; + cout << endl; + cout << " --attach-classes OR -xc\n"; + cout << " Attach braces to a class statement.\n"; + cout << endl; + cout << " --attach-inlines OR -xl\n"; + cout << " Attach braces to class inline function definitions.\n"; + cout << endl; + cout << " --attach-extern-c OR -xk\n"; + cout << " Attach braces to an extern \"C\" statement.\n"; + cout << endl; + cout << " --attach-closing-while OR -xV\n"; + cout << " Attach closing while of do-while to the closing brace.\n"; + cout << endl; + cout << "Indentation Options:\n"; + cout << "--------------------\n"; + cout << " --indent-classes OR -C\n"; + cout << " Indent 'class' blocks so that the entire block is indented.\n"; + cout << endl; + cout << " --indent-modifiers OR -xG\n"; + cout << " Indent 'class' access modifiers, 'public:', 'protected:' or\n"; + cout << " 'private:', one half indent. The rest of the class is not\n"; + cout << " indented. \n"; + cout << endl; + cout << " --indent-switches OR -S\n"; + cout << " Indent 'switch' blocks, so that the inner 'case XXX:'\n"; + cout << " headers are indented in relation to the switch block.\n"; + cout << endl; + cout << " --indent-cases OR -K\n"; + cout << " Indent case blocks from the 'case XXX:' headers.\n"; + cout << " Case statements not enclosed in blocks are NOT indented.\n"; + cout << endl; + cout << " --indent-namespaces OR -N\n"; + cout << " Indent the contents of namespace blocks.\n"; + cout << endl; + cout << " --indent-after-parens OR -xU\n"; + cout << " Indent, instead of align, continuation lines following lines\n"; + cout << " that contain an opening paren '(' or an assignment '='. \n"; + cout << endl; + cout << " --indent-continuation=# OR -xt#\n"; + cout << " Indent continuation lines an additional # indents.\n"; + cout << " The valid values are 0 thru 4 indents.\n"; + cout << " The default value is 1 indent.\n"; + cout << endl; + cout << " --indent-labels OR -L\n"; + cout << " Indent labels so that they appear one indent less than\n"; + cout << " the current indentation level, rather than being\n"; + cout << " flushed completely to the left (which is the default).\n"; + cout << endl; + cout << " --indent-preproc-block OR -xW\n"; + cout << " Indent preprocessor blocks at brace level 0.\n"; + cout << " Without this option the preprocessor block is not indented.\n"; + cout << endl; + cout << " --indent-preproc-cond OR -xw\n"; + cout << " Indent preprocessor conditional statements #if/#else/#endif\n"; + cout << " to the same level as the source code.\n"; + cout << endl; + cout << " --indent-preproc-define OR -w\n"; + cout << " Indent multi-line preprocessor #define statements.\n"; + cout << endl; + cout << " --indent-col1-comments OR -Y\n"; + cout << " Indent line comments that start in column one.\n"; + cout << endl; + cout << " --min-conditional-indent=# OR -m#\n"; + cout << " Indent a minimal # spaces in a continuous conditional\n"; + cout << " belonging to a conditional header.\n"; + cout << " The valid values are:\n"; + cout << " 0 - no minimal indent.\n"; + cout << " 1 - indent at least one additional indent.\n"; + cout << " 2 - indent at least two additional indents.\n"; + cout << " 3 - indent at least one-half an additional indent.\n"; + cout << " The default value is 2, two additional indents.\n"; + cout << endl; + cout << " --max-continuation-indent=# OR -M#\n"; + cout << " Indent a maximal # spaces in a continuation line,\n"; + cout << " relative to the previous line.\n"; + cout << " The valid values are 40 thru 120.\n"; + cout << " The default value is 40.\n"; + cout << endl; + cout << "Padding Options:\n"; + cout << "----------------\n"; + cout << " --break-blocks OR -f\n"; + cout << " Insert empty lines around unrelated blocks, labels, classes, ...\n"; + cout << endl; + cout << " --break-blocks=all OR -F\n"; + cout << " Like --break-blocks, except also insert empty lines \n"; + cout << " around closing headers (e.g. 'else', 'catch', ...).\n"; + cout << endl; + cout << " --pad-oper OR -p\n"; + cout << " Insert space padding around operators.\n"; + cout << endl; + cout << " --pad-comma OR -xg\n"; + cout << " Insert space padding after commas.\n"; + cout << endl; + cout << " --pad-paren OR -P\n"; + cout << " Insert space padding around parenthesis on both the outside\n"; + cout << " and the inside.\n"; + cout << endl; + cout << " --pad-paren-out OR -d\n"; + cout << " Insert space padding around parenthesis on the outside only.\n"; + cout << endl; + cout << " --pad-first-paren-out OR -xd\n"; + cout << " Insert space padding around first parenthesis in a series on\n"; + cout << " the outside only.\n"; + cout << endl; + cout << " --pad-paren-in OR -D\n"; + cout << " Insert space padding around parenthesis on the inside only.\n"; + cout << endl; + cout << " --pad-header OR -H\n"; + cout << " Insert space padding after paren headers (e.g. 'if', 'for'...).\n"; + cout << endl; + cout << " --unpad-paren OR -U\n"; + cout << " Remove unnecessary space padding around parenthesis. This\n"; + cout << " can be used in combination with the 'pad' options above.\n"; + cout << endl; + cout << " --delete-empty-lines OR -xd\n"; + cout << " Delete empty lines within a function or method.\n"; + cout << " It will NOT delete lines added by the break-blocks options.\n"; + cout << endl; + cout << " --fill-empty-lines OR -E\n"; + cout << " Fill empty lines with the white space of their\n"; + cout << " previous lines.\n"; + cout << endl; + cout << " --align-pointer=type OR -k1\n"; + cout << " --align-pointer=middle OR -k2\n"; + cout << " --align-pointer=name OR -k3\n"; + cout << " Attach a pointer or reference operator (*, &, or ^) to either\n"; + cout << " the operator type (left), middle, or operator name (right).\n"; + cout << " To align the reference separately use --align-reference.\n"; + cout << endl; + cout << " --align-reference=none OR -W0\n"; + cout << " --align-reference=type OR -W1\n"; + cout << " --align-reference=middle OR -W2\n"; + cout << " --align-reference=name OR -W3\n"; + cout << " Attach a reference operator (&) to either\n"; + cout << " the operator type (left), middle, or operator name (right).\n"; + cout << " If not set, follow pointer alignment.\n"; + cout << endl; + cout << "Formatting Options:\n"; + cout << "-------------------\n"; + cout << " --break-closing-braces OR -y\n"; + cout << " Break braces before closing headers (e.g. 'else', 'catch', ...).\n"; + cout << " Use with --style=java, --style=kr, --style=stroustrup,\n"; + cout << " --style=linux, or --style=1tbs.\n"; + cout << endl; + cout << " --break-elseifs OR -e\n"; + cout << " Break 'else if()' statements into two different lines.\n"; + cout << endl; + cout << " --break-one-line-headers OR -xb\n"; + cout << " Break one line headers (e.g. 'if', 'while', 'else', ...) from a\n"; + cout << " statement residing on the same line.\n"; + cout << endl; + cout << " --add-braces OR -j\n"; + cout << " Add braces to unbraced one line conditional statements.\n"; + cout << endl; + cout << " --add-one-line-braces OR -J\n"; + cout << " Add one line braces to unbraced one line conditional\n"; + cout << " statements.\n"; + cout << endl; + cout << " --remove-braces OR -xj\n"; + cout << " Remove braces from a braced one line conditional statements.\n"; + cout << endl; + cout << " --keep-one-line-blocks OR -O\n"; + cout << " Don't break blocks residing completely on one line.\n"; + cout << endl; + cout << " --keep-one-line-statements OR -o\n"; + cout << " Don't break lines containing multiple statements into\n"; + cout << " multiple single-statement lines.\n"; + cout << endl; + cout << " --convert-tabs OR -c\n"; + cout << " Convert tabs to the appropriate number of spaces.\n"; + cout << endl; + cout << " --close-templates OR -xy\n"; + cout << " Close ending angle brackets on template definitions.\n"; + cout << endl; + cout << " --remove-comment-prefix OR -xp\n"; + cout << " Remove the leading '*' prefix on multi-line comments and\n"; + cout << " indent the comment text one indent.\n"; + cout << endl; + cout << " --max-code-length=# OR -xC#\n"; + cout << " --break-after-logical OR -xL\n"; + cout << " max-code-length=# will break the line if it exceeds more than\n"; + cout << " # characters. The valid values are 50 thru 200.\n"; + cout << " If the line contains logical conditionals they will be placed\n"; + cout << " first on the new line. The option break-after-logical will\n"; + cout << " cause the logical conditional to be placed last on the\n"; + cout << " previous line.\n"; + cout << endl; + cout << " --mode=c\n"; + cout << " Indent a C or C++ source file (this is the default).\n"; + cout << endl; + cout << " --mode=java\n"; + cout << " Indent a Java source file.\n"; + cout << endl; + cout << " --mode=cs\n"; + cout << " Indent a C# source file.\n"; + cout << endl; + cout << "Objective-C Options:\n"; + cout << "--------------------\n"; + cout << " --pad-method-prefix OR -xQ\n"; + cout << " Insert space padding after the '-' or '+' Objective-C\n"; + cout << " method prefix.\n"; + cout << endl; + cout << " --unpad-method-prefix OR -xR\n"; + cout << " Remove all space padding after the '-' or '+' Objective-C\n"; + cout << " method prefix.\n"; + cout << endl; + cout << " --pad-return-type OR -xq\n"; + cout << " Insert space padding after the Objective-C return type.\n"; + cout << endl; + cout << " --unpad-return-type OR -xr\n"; + cout << " Remove all space padding after the Objective-C return type.\n"; + cout << endl; + cout << " --pad-param-type OR -xS\n"; + cout << " Insert space padding after the Objective-C return type.\n"; + cout << endl; + cout << " --unpad-param-type OR -xs\n"; + cout << " Remove all space padding after the Objective-C return type.\n"; + cout << endl; + cout << " --align-method-colon OR -xM\n"; + cout << " Align the colons in an Objective-C method definition.\n"; + cout << endl; + cout << " --pad-method-colon=none OR -xP\n"; + cout << " --pad-method-colon=all OR -xP1\n"; + cout << " --pad-method-colon=after OR -xP2\n"; + cout << " --pad-method-colon=before OR -xP3\n"; + cout << " Add or remove space padding before or after the colons in an\n"; + cout << " Objective-C method call.\n"; + cout << endl; + cout << "Other Options:\n"; + cout << "--------------\n"; + cout << " --suffix=####\n"; + cout << " Append the suffix #### instead of '.orig' to original filename.\n"; + cout << endl; + cout << " --suffix=none OR -n\n"; + cout << " Do not retain a backup of the original file.\n"; + cout << endl; + cout << " --recursive OR -r OR -R\n"; + cout << " Process subdirectories recursively.\n"; + cout << endl; + cout << " --dry-run\n"; + cout << " Perform a trial run with no changes made to check for formatting.\n"; + cout << endl; + cout << " --exclude=####\n"; + cout << " Specify a file or directory #### to be excluded from processing.\n"; + cout << endl; + cout << " --ignore-exclude-errors OR -i\n"; + cout << " Allow processing to continue if there are errors in the exclude=####\n"; + cout << " options. It will display the unmatched excludes.\n"; + cout << endl; + cout << " --ignore-exclude-errors-x OR -xi\n"; + cout << " Allow processing to continue if there are errors in the exclude=####\n"; + cout << " options. It will NOT display the unmatched excludes.\n"; + cout << endl; + cout << " --errors-to-stdout OR -X\n"; + cout << " Print errors and help information to standard-output rather than\n"; + cout << " to standard-error.\n"; + cout << endl; + cout << " --preserve-date OR -Z\n"; + cout << " Preserve the original file's date and time modified. The time\n"; + cout << " modified will be changed a few micro seconds to force a compile.\n"; + cout << endl; + cout << " --verbose OR -v\n"; + cout << " Verbose mode. Extra informational messages will be displayed.\n"; + cout << endl; + cout << " --formatted OR -Q\n"; + cout << " Formatted display mode. Display only the files that have been\n"; + cout << " formatted.\n"; + cout << endl; + cout << " --quiet OR -q\n"; + cout << " Quiet mode. Suppress all output except error messages.\n"; + cout << endl; + cout << " --lineend=windows OR -z1\n"; + cout << " --lineend=linux OR -z2\n"; + cout << " --lineend=macold OR -z3\n"; + cout << " Force use of the specified line end style. Valid options\n"; + cout << " are windows (CRLF), linux (LF), and macold (CR).\n"; + cout << endl; + cout << "Command Line Only:\n"; + cout << "------------------\n"; + cout << " --options=####\n"; + cout << " Specify an options file #### to read and use.\n"; + cout << endl; + cout << " --options=none\n"; + cout << " Disable the default options file.\n"; + cout << " Only the command-line parameters will be used.\n"; + cout << endl; + cout << " --ascii OR -I\n"; + cout << " The displayed output will be ascii characters only.\n"; + cout << endl; + cout << " --version OR -V\n"; + cout << " Print version number.\n"; + cout << endl; + cout << " --help OR -h OR -?\n"; + cout << " Print this help message.\n"; + cout << endl; + cout << " --html OR -!\n"; + cout << " Open the HTML help file \"astyle.html\" in the default browser.\n"; + cout << " The documentation must be installed in the standard install path.\n"; + cout << endl; + cout << " --html=####\n"; + cout << " Open a HTML help file in the default browser using the file path\n"; + cout << " ####. The path may include a directory path and a file name, or a\n"; + cout << " file name only. Paths containing spaces must be enclosed in quotes.\n"; + cout << endl; + cout << endl; +} + +/** + * Process files in the fileNameVector. + */ +void ASConsole::processFiles() +{ + if (isVerbose) + printVerboseHeader(); + + clock_t startTime = clock(); // start time of file formatting + + // loop thru input fileNameVector and process the files + for (size_t i = 0; i < fileNameVector.size(); i++) + { + getFilePaths(fileNameVector[i]); + + // loop thru fileName vector formatting the files + for (size_t j = 0; j < fileName.size(); j++) + formatFile(fileName[j]); + } + + // files are processed, display stats + if (isVerbose) + printVerboseStats(startTime); +} + +// process options from the command line and options file +// build the vectors fileNameVector, excludeVector, optionsVector, and fileOptionsVector +void ASConsole::processOptions(const vector<string>& argvOptions) +{ + string arg; + bool ok = true; + bool shouldParseOptionsFile = true; + + // get command line options + for (size_t i = 0; i < argvOptions.size(); i++) + { + arg = argvOptions[i]; + + if ( isOption(arg, "-I" ) + || isOption(arg, "--ascii") ) + { + useAscii = true; + setlocale(LC_ALL, "C"); // use English decimal indicator + localizer.setLanguageFromName("en"); + } + else if ( isOption(arg, "--options=none") ) + { + shouldParseOptionsFile = false; + } + else if ( isParamOption(arg, "--options=") ) + { + optionsFileName = getParam(arg, "--options="); + optionsFileRequired = true; + if (optionsFileName.empty()) + setOptionsFileName(" "); + } + else if ( isOption(arg, "-h") + || isOption(arg, "--help") + || isOption(arg, "-?") ) + { + printHelp(); + exit(EXIT_SUCCESS); + } + else if ( isOption(arg, "-!") + || isOption(arg, "--html") ) + { + launchDefaultBrowser(); + exit(EXIT_SUCCESS); + } + else if ( isParamOption(arg, "--html=") ) + { + string htmlFilePath = getParam(arg, "--html="); + launchDefaultBrowser(htmlFilePath.c_str()); + exit(EXIT_SUCCESS); + } + else if ( isOption(arg, "-V" ) + || isOption(arg, "--version") ) + { + printf("Artistic Style Version %s\n", g_version); + exit(EXIT_SUCCESS); + } + else if (arg[0] == '-') + { + optionsVector.emplace_back(arg); + } + else // file-name + { + standardizePath(arg); + fileNameVector.emplace_back(arg); + } + } + + // get options file path and name + if (shouldParseOptionsFile) + { + if (optionsFileName.empty()) + { + char* env = getenv("ARTISTIC_STYLE_OPTIONS"); + if (env != nullptr) + setOptionsFileName(env); + } + if (optionsFileName.empty()) + { + char* env = getenv("HOME"); + if (env != nullptr) + setOptionsFileName(string(env) + "/.astylerc"); + } + if (optionsFileName.empty()) + { + char* env = getenv("USERPROFILE"); + if (env != nullptr) + setOptionsFileName(string(env) + "/astylerc"); + } + if (!optionsFileName.empty()) + standardizePath(optionsFileName); + } + + // create the options file vector and parse the options for errors + ASOptions options(formatter, *this); + if (!optionsFileName.empty()) + { + ifstream optionsIn(optionsFileName.c_str()); + if (optionsIn) + { + options.importOptions(optionsIn, fileOptionsVector); + ok = options.parseOptions(fileOptionsVector, + string(_("Invalid option file options:"))); + } + else + { + if (optionsFileRequired) + error(_("Cannot open options file"), optionsFileName.c_str()); + optionsFileName.clear(); + } + optionsIn.close(); + } + if (!ok) + { + (*errorStream) << options.getOptionErrors() << endl; + (*errorStream) << _("For help on options type 'astyle -h'") << endl; + error(); + } + + // parse the command line options vector for errors + ok = options.parseOptions(optionsVector, + string(_("Invalid command line options:"))); + if (!ok) + { + (*errorStream) << options.getOptionErrors() << endl; + (*errorStream) << _("For help on options type 'astyle -h'") << endl; + error(); + } +} + +// remove a file and check for an error +void ASConsole::removeFile(const char* fileName_, const char* errMsg) const +{ + if (remove(fileName_) != 0) + { + if (errno == ENOENT) // no file is OK + errno = 0; + if (errno) + { + perror("errno message"); + error(errMsg, fileName_); + } + } +} + +// rename a file and check for an error +void ASConsole::renameFile(const char* oldFileName, const char* newFileName, const char* errMsg) const +{ + int result = rename(oldFileName, newFileName); + if (result != 0) + { + // if file still exists the remove needs more time - retry + if (errno == EEXIST) + { + errno = 0; + waitForRemove(newFileName); + result = rename(oldFileName, newFileName); + } + if (result != 0) + { + perror("errno message"); + error(errMsg, oldFileName); + } + } +} + +// make sure file separators are correct type (Windows or Linux) +// remove ending file separator +// remove beginning file separator if requested and NOT a complete file path +void ASConsole::standardizePath(string& path, bool removeBeginningSeparator /*false*/) const +{ +#ifdef __VMS + struct FAB fab; + struct NAML naml; + char less[NAML$C_MAXRSS]; + char sess[NAM$C_MAXRSS]; + int r0_status; + + // If we are on a VMS system, translate VMS style filenames to unix + // style. + fab = cc$rms_fab; + fab.fab$l_fna = (char*) -1; // *NOPAD* + fab.fab$b_fns = 0; + fab.fab$l_naml = &naml; + naml = cc$rms_naml; + strcpy(sess, path.c_str()); + naml.naml$l_long_filename = (char*)sess; + naml.naml$l_long_filename_size = path.length(); + naml.naml$l_long_expand = less; + naml.naml$l_long_expand_alloc = sizeof(less); + naml.naml$l_esa = sess; + naml.naml$b_ess = sizeof(sess); + naml.naml$v_no_short_upcase = 1; + r0_status = sys$parse(&fab); + if (r0_status == RMS$_SYN) + { + error("File syntax error", path.c_str()); + } + else + { + if (!$VMS_STATUS_SUCCESS(r0_status)) + { + (void)lib$signal (r0_status); + } + } + less[naml.naml$l_long_expand_size - naml.naml$b_ver] = '\0'; + sess[naml.naml$b_esl - naml.naml$b_ver] = '\0'; + if (naml.naml$l_long_expand_size > naml.naml$b_esl) + { + path = decc$translate_vms (less); + } + else + { + path = decc$translate_vms(sess); + } +#endif /* __VMS */ + + // make sure separators are correct type (Windows or Linux) + for (size_t i = 0; i < path.length(); i++) + { + i = path.find_first_of("/\\", i); + if (i == string::npos) + break; + path[i] = g_fileSeparator; + } + // remove beginning separator if requested + if (removeBeginningSeparator && (path[0] == g_fileSeparator)) + path.erase(0, 1); +} + +void ASConsole::printMsg(const char* msg, const string& data) const +{ + if (isQuiet) + return; + printf(msg, data.c_str()); +} + +void ASConsole::printSeparatingLine() const +{ + string line; + for (size_t i = 0; i < 60; i++) + line.append("-"); + printMsg("%s\n", line); +} + +void ASConsole::printVerboseHeader() const +{ + assert(isVerbose); + if (isQuiet) + return; + // get the date + time_t lt; + char str[20]; + lt = time(nullptr); + struct tm* ptr = localtime(<); + strftime(str, 20, "%x", ptr); + // print the header + // 60 is the length of the separator in printSeparatingLine() + string header = "Artistic Style " + string(g_version); + size_t numSpaces = 60 - header.length() - strlen(str); + header.append(numSpaces, ' '); + header.append(str); + header.append("\n"); + printf("%s", header.c_str()); + // print options file + if (!optionsFileName.empty()) + printf(_("Using default options file %s\n"), optionsFileName.c_str()); +} + +void ASConsole::printVerboseStats(clock_t startTime) const +{ + assert(isVerbose); + if (isQuiet) + return; + if (hasWildcard) + printSeparatingLine(); + string formatted = getNumberFormat(filesFormatted); + string unchanged = getNumberFormat(filesUnchanged); + printf(_(" %s formatted %s unchanged "), formatted.c_str(), unchanged.c_str()); + + // show processing time + clock_t stopTime = clock(); + double secs = (stopTime - startTime) / double (CLOCKS_PER_SEC); + if (secs < 60) + { + if (secs < 2.0) + printf("%.2f", secs); + else if (secs < 20.0) + printf("%.1f", secs); + else + printf("%.0f", secs); + printf("%s", _(" seconds ")); + } + else + { + // show minutes and seconds if time is greater than one minute + int min = (int) secs / 60; + secs -= min * 60; + int minsec = int (secs + .5); + printf(_("%d min %d sec "), min, minsec); + } + + string lines = getNumberFormat(linesOut); + printf(_("%s lines\n"), lines.c_str()); +} + +void ASConsole::sleep(int seconds) const +{ + clock_t endwait; + endwait = clock_t (clock () + seconds * CLOCKS_PER_SEC); + while (clock() < endwait) {} +} + +bool ASConsole::stringEndsWith(const string& str, const string& suffix) const +{ + int strIndex = (int) str.length() - 1; + int suffixIndex = (int) suffix.length() - 1; + + while (strIndex >= 0 && suffixIndex >= 0) + { + if (tolower(str[strIndex]) != tolower(suffix[suffixIndex])) + return false; + + --strIndex; + --suffixIndex; + } + // suffix longer than string + if (strIndex < 0 && suffixIndex >= 0) + return false; + return true; +} + +void ASConsole::updateExcludeVector(const string& suffixParam) +{ + excludeVector.emplace_back(suffixParam); + standardizePath(excludeVector.back(), true); + excludeHitsVector.push_back(false); +} + +int ASConsole::waitForRemove(const char* newFileName) const +{ + struct stat stBuf; + int seconds; + // sleep a max of 20 seconds for the remove + for (seconds = 1; seconds <= 20; seconds++) + { + sleep(1); + if (stat(newFileName, &stBuf) != 0) + break; + } + errno = 0; + return seconds; +} + +// From The Code Project http://www.codeproject.com/string/wildcmp.asp +// Written by Jack Handy - jakkhandy@hotmail.com +// Modified to compare case insensitive for Windows +int ASConsole::wildcmp(const char* wild, const char* data) const +{ + const char* cp = nullptr, *mp = nullptr; + bool cmpval; + + while ((*data) && (*wild != '*')) + { + if (!g_isCaseSensitive) + cmpval = (tolower(*wild) != tolower(*data)) && (*wild != '?'); + else + cmpval = (*wild != *data) && (*wild != '?'); + + if (cmpval) + { + return 0; + } + wild++; + data++; + } + + while (*data) + { + if (*wild == '*') + { + if (!*++wild) + { + return 1; + } + mp = wild; + cp = data + 1; + } + else + { + if (!g_isCaseSensitive) + cmpval = (tolower(*wild) == tolower(*data) || (*wild == '?')); + else + cmpval = (*wild == *data) || (*wild == '?'); + + if (cmpval) + { + wild++; + data++; + } + else + { + wild = mp; + data = cp++; + } + } + } + + while (*wild == '*') + { + wild++; + } + return !*wild; +} + +void ASConsole::writeFile(const string& fileName_, FileEncoding encoding, ostringstream& out) const +{ + // save date accessed and date modified of original file + struct stat stBuf; + bool statErr = false; + if (stat(fileName_.c_str(), &stBuf) == -1) + statErr = true; + + // create a backup + if (!noBackup) + { + string origFileName = fileName_ + origSuffix; + removeFile(origFileName.c_str(), "Cannot remove pre-existing backup file"); + renameFile(fileName_.c_str(), origFileName.c_str(), "Cannot create backup file"); + } + + // write the output file + ofstream fout(fileName_.c_str(), ios::binary | ios::trunc); + if (!fout) + error("Cannot open output file", fileName_.c_str()); + if (encoding == UTF_16LE || encoding == UTF_16BE) + { + // convert utf-8 to utf-16 + bool isBigEndian = (encoding == UTF_16BE); + size_t utf16Size = utf8_16.utf16LengthFromUtf8(out.str().c_str(), out.str().length()); + char* utf16Out = new char[utf16Size]; + size_t utf16Len = utf8_16.utf8ToUtf16(const_cast<char*>(out.str().c_str()), + out.str().length(), isBigEndian, utf16Out); + assert(utf16Len == utf16Size); + fout << string(utf16Out, utf16Len); + delete[] utf16Out; + } + else + fout << out.str(); + + fout.close(); + + // change date modified to original file date + // Embarcadero must be linked with cw32mt not cw32 + if (preserveDate) + { + if (!statErr) + { + struct utimbuf outBuf; + outBuf.actime = stBuf.st_atime; + // add ticks so 'make' will recognize a change + // Visual Studio 2008 needs more than 1 + outBuf.modtime = stBuf.st_mtime + 10; + if (utime(fileName_.c_str(), &outBuf) == -1) + statErr = true; + } + if (statErr) + { + perror("errno message"); + (*errorStream) << "********* Cannot preserve file date" << endl; + } + } +} + +#else // ASTYLE_LIB + +//----------------------------------------------------------------------------- +// ASLibrary class +// used by shared object (DLL) calls +//----------------------------------------------------------------------------- + +utf16_t* ASLibrary::formatUtf16(const utf16_t* pSourceIn, // the source to be formatted + const utf16_t* pOptions, // AStyle options + fpError fpErrorHandler, // error handler function + fpAlloc fpMemoryAlloc) const // memory allocation function) +{ + const char* utf8In = convertUtf16ToUtf8(pSourceIn); + if (utf8In == nullptr) + { + fpErrorHandler(121, "Cannot convert input utf-16 to utf-8."); + return nullptr; + } + const char* utf8Options = convertUtf16ToUtf8(pOptions); + if (utf8Options == nullptr) + { + delete[] utf8In; + fpErrorHandler(122, "Cannot convert options utf-16 to utf-8."); + return nullptr; + } + // call the Artistic Style formatting function + // cannot use the callers memory allocation here + char* utf8Out = AStyleMain(utf8In, + utf8Options, + fpErrorHandler, + ASLibrary::tempMemoryAllocation); + // finished with these + delete[] utf8In; + delete[] utf8Options; + utf8In = nullptr; + utf8Options = nullptr; + // AStyle error has already been sent + if (utf8Out == nullptr) + return nullptr; + // convert text to wide char and return it + utf16_t* utf16Out = convertUtf8ToUtf16(utf8Out, fpMemoryAlloc); + delete[] utf8Out; + utf8Out = nullptr; + if (utf16Out == nullptr) + { + fpErrorHandler(123, "Cannot convert output utf-8 to utf-16."); + return nullptr; + } + return utf16Out; +} + +// STATIC method to allocate temporary memory for AStyle formatting. +// The data will be converted before being returned to the calling program. +char* STDCALL ASLibrary::tempMemoryAllocation(unsigned long memoryNeeded) +{ + char* buffer = new (nothrow) char[memoryNeeded]; + return buffer; +} + +/** + * Convert utf-8 strings to utf16 strings. + * Memory is allocated by the calling program memory allocation function. + * The calling function must check for errors. + */ +utf16_t* ASLibrary::convertUtf8ToUtf16(const char* utf8In, fpAlloc fpMemoryAlloc) const +{ + if (utf8In == nullptr) + return nullptr; + char* data = const_cast<char*>(utf8In); + size_t dataSize = strlen(utf8In); + bool isBigEndian = utf8_16.getBigEndian(); + // return size is in number of CHARs, not utf16_t + size_t utf16Size = (utf8_16.utf16LengthFromUtf8(data, dataSize) + sizeof(utf16_t)); + char* utf16Out = fpMemoryAlloc((long)utf16Size); + if (utf16Out == nullptr) + return nullptr; +#ifdef NDEBUG + utf8_16.utf8ToUtf16(data, dataSize + 1, isBigEndian, utf16Out); +#else + size_t utf16Len = utf8_16.utf8ToUtf16(data, dataSize + 1, isBigEndian, utf16Out); + assert(utf16Len == utf16Size); +#endif + assert(utf16Size == (utf8_16.utf16len(reinterpret_cast<utf16_t*>(utf16Out)) + 1) * sizeof(utf16_t)); + return reinterpret_cast<utf16_t*>(utf16Out); +} + +/** + * Convert utf16 strings to utf-8. + * The calling function must check for errors and delete the + * allocated memory. + */ +char* ASLibrary::convertUtf16ToUtf8(const utf16_t* utf16In) const +{ + if (utf16In == nullptr) + return nullptr; + char* data = reinterpret_cast<char*>(const_cast<utf16_t*>(utf16In)); + // size must be in chars + size_t dataSize = utf8_16.utf16len(utf16In) * sizeof(utf16_t); + bool isBigEndian = utf8_16.getBigEndian(); + size_t utf8Size = utf8_16.utf8LengthFromUtf16(data, dataSize, isBigEndian) + 1; + char* utf8Out = new (nothrow) char[utf8Size]; + if (utf8Out == nullptr) + return nullptr; +#ifdef NDEBUG + utf8_16.utf16ToUtf8(data, dataSize + 1, isBigEndian, true, utf8Out); +#else + size_t utf8Len = utf8_16.utf16ToUtf8(data, dataSize + 1, isBigEndian, true, utf8Out); + assert(utf8Len == utf8Size); +#endif + assert(utf8Size == strlen(utf8Out) + 1); + return utf8Out; +} + +#endif // ASTYLE_LIB + +//----------------------------------------------------------------------------- +// ASOptions class +// used by both console and library builds +//----------------------------------------------------------------------------- + +#ifdef ASTYLE_LIB +ASOptions::ASOptions(ASFormatter& formatterArg) + : formatter(formatterArg) +{ } +#else +ASOptions::ASOptions(ASFormatter& formatterArg, ASConsole& consoleArg) + : formatter(formatterArg), console(consoleArg) +{ } +#endif + +/** + * parse the options vector + * optionsVector can be either a fileOptionsVector (options file) or an optionsVector (command line) + * + * @return true if no errors, false if errors + */ +bool ASOptions::parseOptions(vector<string>& optionsVector, const string& errorInfo) +{ + vector<string>::iterator option; + string arg, subArg; + optionErrors.clear(); + + for (option = optionsVector.begin(); option != optionsVector.end(); ++option) + { + arg = *option; + + if (arg.compare(0, 2, "--") == 0) + parseOption(arg.substr(2), errorInfo); + else if (arg[0] == '-') + { + size_t i; + + for (i = 1; i < arg.length(); ++i) + { + if (i > 1 + && isalpha((unsigned char)arg[i]) + && arg[i - 1] != 'x') + { + // parse the previous option in subArg + parseOption(subArg, errorInfo); + subArg = ""; + } + // append the current option to subArg + subArg.append(1, arg[i]); + } + // parse the last option + parseOption(subArg, errorInfo); + subArg = ""; + } + else + { + parseOption(arg, errorInfo); + subArg = ""; + } + } + if (optionErrors.str().length() > 0) + return false; + return true; +} + +void ASOptions::parseOption(const string& arg, const string& errorInfo) +{ + if ( isOption(arg, "style=allman") || isOption(arg, "style=bsd") || isOption(arg, "style=break") ) + { + formatter.setFormattingStyle(STYLE_ALLMAN); + } + else if ( isOption(arg, "style=java") || isOption(arg, "style=attach") ) + { + formatter.setFormattingStyle(STYLE_JAVA); + } + else if ( isOption(arg, "style=k&r") || isOption(arg, "style=kr") || isOption(arg, "style=k/r") ) + { + formatter.setFormattingStyle(STYLE_KR); + } + else if ( isOption(arg, "style=stroustrup") ) + { + formatter.setFormattingStyle(STYLE_STROUSTRUP); + } + else if ( isOption(arg, "style=whitesmith") ) + { + formatter.setFormattingStyle(STYLE_WHITESMITH); + } + else if ( isOption(arg, "style=vtk") ) + { + formatter.setFormattingStyle(STYLE_VTK); + } + else if ( isOption(arg, "style=banner") ) + { + formatter.setFormattingStyle(STYLE_BANNER); + } + else if ( isOption(arg, "style=gnu") ) + { + formatter.setFormattingStyle(STYLE_GNU); + } + else if ( isOption(arg, "style=linux") || isOption(arg, "style=knf") ) + { + formatter.setFormattingStyle(STYLE_LINUX); + } + else if ( isOption(arg, "style=horstmann") || isOption(arg, "style=run-in") ) + { + formatter.setFormattingStyle(STYLE_HORSTMANN); + } + else if ( isOption(arg, "style=1tbs") || isOption(arg, "style=otbs") ) + { + formatter.setFormattingStyle(STYLE_1TBS); + } + else if ( isOption(arg, "style=google") ) + { + formatter.setFormattingStyle(STYLE_GOOGLE); + } + else if (isOption(arg, "style=mozilla")) + { + formatter.setFormattingStyle(STYLE_MOZILLA); + } + else if ( isOption(arg, "style=pico") ) + { + formatter.setFormattingStyle(STYLE_PICO); + } + else if ( isOption(arg, "style=lisp") || isOption(arg, "style=python") ) + { + formatter.setFormattingStyle(STYLE_LISP); + } + else if ( isParamOption(arg, "A") ) + { + int style = 0; + string styleParam = getParam(arg, "A"); + if (styleParam.length() > 0) + style = atoi(styleParam.c_str()); + if (style == 1) + formatter.setFormattingStyle(STYLE_ALLMAN); + else if (style == 2) + formatter.setFormattingStyle(STYLE_JAVA); + else if (style == 3) + formatter.setFormattingStyle(STYLE_KR); + else if (style == 4) + formatter.setFormattingStyle(STYLE_STROUSTRUP); + else if (style == 5) + formatter.setFormattingStyle(STYLE_WHITESMITH); + else if (style == 6) + formatter.setFormattingStyle(STYLE_BANNER); + else if (style == 7) + formatter.setFormattingStyle(STYLE_GNU); + else if (style == 8) + formatter.setFormattingStyle(STYLE_LINUX); + else if (style == 9) + formatter.setFormattingStyle(STYLE_HORSTMANN); + else if (style == 10) + formatter.setFormattingStyle(STYLE_1TBS); + else if (style == 11) + formatter.setFormattingStyle(STYLE_PICO); + else if (style == 12) + formatter.setFormattingStyle(STYLE_LISP); + else if (style == 14) + formatter.setFormattingStyle(STYLE_GOOGLE); + else if (style == 15) + formatter.setFormattingStyle(STYLE_VTK); + else if (style == 16) + formatter.setFormattingStyle(STYLE_MOZILLA); + else + isOptionError(arg, errorInfo); + } + // must check for mode=cs before mode=c !!! + else if ( isOption(arg, "mode=cs") ) + { + formatter.setSharpStyle(); + formatter.setModeManuallySet(true); + } + else if ( isOption(arg, "mode=c") ) + { + formatter.setCStyle(); + formatter.setModeManuallySet(true); + } + else if ( isOption(arg, "mode=java") ) + { + formatter.setJavaStyle(); + formatter.setModeManuallySet(true); + } + else if ( isParamOption(arg, "t", "indent=tab=") ) + { + int spaceNum = 4; + string spaceNumParam = getParam(arg, "t", "indent=tab="); + if (spaceNumParam.length() > 0) + spaceNum = atoi(spaceNumParam.c_str()); + if (spaceNum < 2 || spaceNum > 20) + isOptionError(arg, errorInfo); + else + { + formatter.setTabIndentation(spaceNum, false); + } + } + else if ( isOption(arg, "indent=tab") ) + { + formatter.setTabIndentation(4); + } + else if ( isParamOption(arg, "T", "indent=force-tab=") ) + { + int spaceNum = 4; + string spaceNumParam = getParam(arg, "T", "indent=force-tab="); + if (spaceNumParam.length() > 0) + spaceNum = atoi(spaceNumParam.c_str()); + if (spaceNum < 2 || spaceNum > 20) + isOptionError(arg, errorInfo); + else + { + formatter.setTabIndentation(spaceNum, true); + } + } + else if ( isOption(arg, "indent=force-tab") ) + { + formatter.setTabIndentation(4, true); + } + else if ( isParamOption(arg, "xT", "indent=force-tab-x=") ) + { + int tabNum = 8; + string tabNumParam = getParam(arg, "xT", "indent=force-tab-x="); + if (tabNumParam.length() > 0) + tabNum = atoi(tabNumParam.c_str()); + if (tabNum < 2 || tabNum > 20) + isOptionError(arg, errorInfo); + else + { + formatter.setForceTabXIndentation(tabNum); + } + } + else if ( isOption(arg, "indent=force-tab-x") ) + { + formatter.setForceTabXIndentation(8); + } + else if ( isParamOption(arg, "s", "indent=spaces=") ) + { + int spaceNum = 4; + string spaceNumParam = getParam(arg, "s", "indent=spaces="); + if (spaceNumParam.length() > 0) + spaceNum = atoi(spaceNumParam.c_str()); + if (spaceNum < 2 || spaceNum > 20) + isOptionError(arg, errorInfo); + else + { + formatter.setSpaceIndentation(spaceNum); + } + } + else if ( isOption(arg, "indent=spaces") ) + { + formatter.setSpaceIndentation(4); + } + else if (isParamOption(arg, "xt", "indent-continuation=")) + { + int contIndent = 1; + string contIndentParam = getParam(arg, "xt", "indent-continuation="); + if (contIndentParam.length() > 0) + contIndent = atoi(contIndentParam.c_str()); + if (contIndent < 0) + isOptionError(arg, errorInfo); + else if (contIndent > 4) + isOptionError(arg, errorInfo); + else + formatter.setContinuationIndentation(contIndent); + } + else if ( isParamOption(arg, "m", "min-conditional-indent=") ) + { + int minIndent = MINCOND_TWO; + string minIndentParam = getParam(arg, "m", "min-conditional-indent="); + if (minIndentParam.length() > 0) + minIndent = atoi(minIndentParam.c_str()); + if (minIndent >= MINCOND_END) + isOptionError(arg, errorInfo); + else + formatter.setMinConditionalIndentOption(minIndent); + } + else if ( isParamOption(arg, "M", "max-continuation-indent=") ) + { + int maxIndent = 40; + string maxIndentParam = getParam(arg, "M", "max-continuation-indent="); + if (maxIndentParam.length() > 0) + maxIndent = atoi(maxIndentParam.c_str()); + if (maxIndent < 40) + isOptionError(arg, errorInfo); + else if (maxIndent > 120) + isOptionError(arg, errorInfo); + else + formatter.setMaxContinuationIndentLength(maxIndent); + } + else if ( isOption(arg, "N", "indent-namespaces") ) + { + formatter.setNamespaceIndent(true); + } + else if ( isOption(arg, "C", "indent-classes") ) + { + formatter.setClassIndent(true); + } + else if ( isOption(arg, "xG", "indent-modifiers") ) + { + formatter.setModifierIndent(true); + } + else if ( isOption(arg, "S", "indent-switches") ) + { + formatter.setSwitchIndent(true); + } + else if ( isOption(arg, "K", "indent-cases") ) + { + formatter.setCaseIndent(true); + } + else if ( isOption(arg, "xU", "indent-after-parens") ) + { + formatter.setAfterParenIndent(true); + } + else if ( isOption(arg, "L", "indent-labels") ) + { + formatter.setLabelIndent(true); + } + else if (isOption(arg, "xW", "indent-preproc-block")) + { + formatter.setPreprocBlockIndent(true); + } + else if ( isOption(arg, "w", "indent-preproc-define") ) + { + formatter.setPreprocDefineIndent(true); + } + else if ( isOption(arg, "xw", "indent-preproc-cond") ) + { + formatter.setPreprocConditionalIndent(true); + } + else if ( isOption(arg, "y", "break-closing-braces") ) + { + formatter.setBreakClosingHeaderBracesMode(true); + } + else if ( isOption(arg, "O", "keep-one-line-blocks") ) + { + formatter.setBreakOneLineBlocksMode(false); + } + else if ( isOption(arg, "o", "keep-one-line-statements") ) + { + formatter.setBreakOneLineStatementsMode(false); + } + else if ( isOption(arg, "P", "pad-paren") ) + { + formatter.setParensOutsidePaddingMode(true); + formatter.setParensInsidePaddingMode(true); + } + else if ( isOption(arg, "d", "pad-paren-out") ) + { + formatter.setParensOutsidePaddingMode(true); + } + else if ( isOption(arg, "xd", "pad-first-paren-out") ) + { + formatter.setParensFirstPaddingMode(true); + } + else if ( isOption(arg, "D", "pad-paren-in") ) + { + formatter.setParensInsidePaddingMode(true); + } + else if ( isOption(arg, "H", "pad-header") ) + { + formatter.setParensHeaderPaddingMode(true); + } + else if ( isOption(arg, "U", "unpad-paren") ) + { + formatter.setParensUnPaddingMode(true); + } + else if ( isOption(arg, "p", "pad-oper") ) + { + formatter.setOperatorPaddingMode(true); + } + else if (isOption(arg, "xg", "pad-comma")) + { + formatter.setCommaPaddingMode(true); + } + else if ( isOption(arg, "xe", "delete-empty-lines") ) + { + formatter.setDeleteEmptyLinesMode(true); + } + else if ( isOption(arg, "E", "fill-empty-lines") ) + { + formatter.setEmptyLineFill(true); + } + else if ( isOption(arg, "c", "convert-tabs") ) + { + formatter.setTabSpaceConversionMode(true); + } + else if ( isOption(arg, "xy", "close-templates") ) + { + formatter.setCloseTemplatesMode(true); + } + else if ( isOption(arg, "F", "break-blocks=all") ) + { + formatter.setBreakBlocksMode(true); + formatter.setBreakClosingHeaderBlocksMode(true); + } + else if ( isOption(arg, "f", "break-blocks") ) + { + formatter.setBreakBlocksMode(true); + } + else if ( isOption(arg, "e", "break-elseifs") ) + { + formatter.setBreakElseIfsMode(true); + } + else if ( isOption(arg, "xb", "break-one-line-headers") ) + { + formatter.setBreakOneLineHeadersMode(true); + } + else if ( isOption(arg, "j", "add-braces") ) + { + formatter.setAddBracesMode(true); + } + else if ( isOption(arg, "J", "add-one-line-braces") ) + { + formatter.setAddOneLineBracesMode(true); + } + else if ( isOption(arg, "xj", "remove-braces") ) + { + formatter.setRemoveBracesMode(true); + } + else if ( isOption(arg, "Y", "indent-col1-comments") ) + { + formatter.setIndentCol1CommentsMode(true); + } + else if ( isOption(arg, "align-pointer=type") ) + { + formatter.setPointerAlignment(PTR_ALIGN_TYPE); + } + else if ( isOption(arg, "align-pointer=middle") ) + { + formatter.setPointerAlignment(PTR_ALIGN_MIDDLE); + } + else if ( isOption(arg, "align-pointer=name") ) + { + formatter.setPointerAlignment(PTR_ALIGN_NAME); + } + else if ( isParamOption(arg, "k") ) + { + int align = 0; + string styleParam = getParam(arg, "k"); + if (styleParam.length() > 0) + align = atoi(styleParam.c_str()); + if (align < 1 || align > 3) + isOptionError(arg, errorInfo); + else if (align == 1) + formatter.setPointerAlignment(PTR_ALIGN_TYPE); + else if (align == 2) + formatter.setPointerAlignment(PTR_ALIGN_MIDDLE); + else if (align == 3) + formatter.setPointerAlignment(PTR_ALIGN_NAME); + } + else if ( isOption(arg, "align-reference=none") ) + { + formatter.setReferenceAlignment(REF_ALIGN_NONE); + } + else if ( isOption(arg, "align-reference=type") ) + { + formatter.setReferenceAlignment(REF_ALIGN_TYPE); + } + else if ( isOption(arg, "align-reference=middle") ) + { + formatter.setReferenceAlignment(REF_ALIGN_MIDDLE); + } + else if ( isOption(arg, "align-reference=name") ) + { + formatter.setReferenceAlignment(REF_ALIGN_NAME); + } + else if ( isParamOption(arg, "W") ) + { + int align = 0; + string styleParam = getParam(arg, "W"); + if (styleParam.length() > 0) + align = atoi(styleParam.c_str()); + if (align < 0 || align > 3) + isOptionError(arg, errorInfo); + else if (align == 0) + formatter.setReferenceAlignment(REF_ALIGN_NONE); + else if (align == 1) + formatter.setReferenceAlignment(REF_ALIGN_TYPE); + else if (align == 2) + formatter.setReferenceAlignment(REF_ALIGN_MIDDLE); + else if (align == 3) + formatter.setReferenceAlignment(REF_ALIGN_NAME); + } + else if ( isParamOption(arg, "max-code-length=") ) + { + int maxLength = 50; + string maxLengthParam = getParam(arg, "max-code-length="); + if (maxLengthParam.length() > 0) + maxLength = atoi(maxLengthParam.c_str()); + if (maxLength < 50) + isOptionError(arg, errorInfo); + else if (maxLength > 200) + isOptionError(arg, errorInfo); + else + formatter.setMaxCodeLength(maxLength); + } + else if ( isParamOption(arg, "xC") ) + { + int maxLength = 50; + string maxLengthParam = getParam(arg, "xC"); + if (maxLengthParam.length() > 0) + maxLength = atoi(maxLengthParam.c_str()); + if (maxLength > 200) + isOptionError(arg, errorInfo); + else + formatter.setMaxCodeLength(maxLength); + } + else if ( isOption(arg, "xL", "break-after-logical") ) + { + formatter.setBreakAfterMode(true); + } + else if ( isOption(arg, "xc", "attach-classes") ) + { + formatter.setAttachClass(true); + } + else if ( isOption(arg, "xV", "attach-closing-while") ) + { + formatter.setAttachClosingWhile(true); + } + else if ( isOption(arg, "xk", "attach-extern-c") ) + { + formatter.setAttachExternC(true); + } + else if ( isOption(arg, "xn", "attach-namespaces") ) + { + formatter.setAttachNamespace(true); + } + else if ( isOption(arg, "xl", "attach-inlines") ) + { + formatter.setAttachInline(true); + } + else if ( isOption(arg, "xp", "remove-comment-prefix") ) + { + formatter.setStripCommentPrefix(true); + } + // Objective-C options + else if ( isOption(arg, "xQ", "pad-method-prefix") ) + { + formatter.setMethodPrefixPaddingMode(true); + } + else if ( isOption(arg, "xR", "unpad-method-prefix") ) + { + formatter.setMethodPrefixUnPaddingMode(true); + } + else if (isOption(arg, "xq", "pad-return-type")) + { + formatter.setReturnTypePaddingMode(true); + } + else if (isOption(arg, "xr", "unpad-return-type")) + { + formatter.setReturnTypeUnPaddingMode(true); + } + else if (isOption(arg, "xS", "pad-param-type")) + { + formatter.setParamTypePaddingMode(true); + } + else if (isOption(arg, "xs", "unpad-param-type")) + { + formatter.setParamTypeUnPaddingMode(true); + } + else if (isOption(arg, "xM", "align-method-colon")) + { + formatter.setAlignMethodColon(true); + } + else if ( isOption(arg, "xP0", "pad-method-colon=none") ) + { + formatter.setObjCColonPaddingMode(COLON_PAD_NONE); + } + else if ( isOption(arg, "xP1", "pad-method-colon=all") ) + { + formatter.setObjCColonPaddingMode(COLON_PAD_ALL); + } + else if ( isOption(arg, "xP2", "pad-method-colon=after") ) + { + formatter.setObjCColonPaddingMode(COLON_PAD_AFTER); + } + else if ( isOption(arg, "xP3", "pad-method-colon=before") ) + { + formatter.setObjCColonPaddingMode(COLON_PAD_BEFORE); + } + // depreciated options //////////////////////////////////////////////////////////////////////// + else if ( isOption(arg, "indent-preprocessor") ) // depreciated release 2.04 + { + formatter.setPreprocDefineIndent(true); + } + else if ( isOption(arg, "style=ansi") ) // depreciated release 2.05 + { + formatter.setFormattingStyle(STYLE_ALLMAN); + } + // depreciated in release 3.0 ///////////////////////////////////////////////////////////////// + else if ( isOption(arg, "break-closing-brackets") ) // depreciated release 3.0 + { + formatter.setBreakClosingHeaderBracketsMode(true); + } + else if ( isOption(arg, "add-brackets") ) // depreciated release 3.0 + { + formatter.setAddBracketsMode(true); + } + else if ( isOption(arg, "add-one-line-brackets") ) // depreciated release 3.0 + { + formatter.setAddOneLineBracketsMode(true); + } + else if ( isOption(arg, "remove-brackets") ) // depreciated release 3.0 + { + formatter.setRemoveBracketsMode(true); + } + else if ( isParamOption(arg, "max-instatement-indent=") ) // depreciated release 3.0 + { + int maxIndent = 40; + string maxIndentParam = getParam(arg, "max-instatement-indent="); + if (maxIndentParam.length() > 0) + maxIndent = atoi(maxIndentParam.c_str()); + if (maxIndent < 40) + isOptionError(arg, errorInfo); + else if (maxIndent > 120) + isOptionError(arg, errorInfo); + else + formatter.setMaxInStatementIndentLength(maxIndent); + } +// NOTE: Removed in release 2.04. +// else if ( isOption(arg, "b", "brackets=break") ) +// { +// formatter.setBracketFormatMode(BREAK_MODE); +// } +// else if ( isOption(arg, "a", "brackets=attach") ) +// { +// formatter.setBracketFormatMode(ATTACH_MODE); +// } +// else if ( isOption(arg, "l", "brackets=linux") ) +// { +// formatter.setBracketFormatMode(LINUX_MODE); +// } +// else if ( isOption(arg, "u", "brackets=stroustrup") ) +// { +// formatter.setBracketFormatMode(STROUSTRUP_MODE); +// } +// else if ( isOption(arg, "g", "brackets=run-in") ) +// { +// formatter.setBracketFormatMode(RUN_IN_MODE); +// } + // end depreciated options //////////////////////////////////////////////////////////////////// +#ifdef ASTYLE_LIB + // End of options used by GUI ///////////////////////////////////////////////////////////////// + else + isOptionError(arg, errorInfo); +#else + // Options used by only console /////////////////////////////////////////////////////////////// + else if ( isOption(arg, "n", "suffix=none") ) + { + console.setNoBackup(true); + } + else if ( isParamOption(arg, "suffix=") ) + { + string suffixParam = getParam(arg, "suffix="); + if (suffixParam.length() > 0) + { + console.setOrigSuffix(suffixParam); + } + } + else if ( isParamOption(arg, "exclude=") ) + { + string suffixParam = getParam(arg, "exclude="); + if (suffixParam.length() > 0) + console.updateExcludeVector(suffixParam); + } + else if ( isOption(arg, "r", "R") || isOption(arg, "recursive") ) + { + console.setIsRecursive(true); + } + else if (isOption(arg, "dry-run")) + { + console.setIsDryRun(true); + } + else if ( isOption(arg, "Z", "preserve-date") ) + { + console.setPreserveDate(true); + } + else if ( isOption(arg, "v", "verbose") ) + { + console.setIsVerbose(true); + } + else if ( isOption(arg, "Q", "formatted") ) + { + console.setIsFormattedOnly(true); + } + else if ( isOption(arg, "q", "quiet") ) + { + console.setIsQuiet(true); + } + else if ( isOption(arg, "i", "ignore-exclude-errors") ) + { + console.setIgnoreExcludeErrors(true); + } + else if ( isOption(arg, "xi", "ignore-exclude-errors-x") ) + { + console.setIgnoreExcludeErrorsAndDisplay(true); + } + else if ( isOption(arg, "X", "errors-to-stdout") ) + { + console.setErrorStream(&cout); + } + else if ( isOption(arg, "lineend=windows") ) + { + formatter.setLineEndFormat(LINEEND_WINDOWS); + } + else if ( isOption(arg, "lineend=linux") ) + { + formatter.setLineEndFormat(LINEEND_LINUX); + } + else if ( isOption(arg, "lineend=macold") ) + { + formatter.setLineEndFormat(LINEEND_MACOLD); + } + else if ( isParamOption(arg, "z") ) + { + int lineendType = 0; + string lineendParam = getParam(arg, "z"); + if (lineendParam.length() > 0) + lineendType = atoi(lineendParam.c_str()); + if (lineendType < 1 || lineendType > 3) + isOptionError(arg, errorInfo); + else if (lineendType == 1) + formatter.setLineEndFormat(LINEEND_WINDOWS); + else if (lineendType == 2) + formatter.setLineEndFormat(LINEEND_LINUX); + else if (lineendType == 3) + formatter.setLineEndFormat(LINEEND_MACOLD); + } + else if ( isParamOption(arg, "stdin=") ) + { + string path = getParam(arg, "stdin="); + console.standardizePath(path); + console.setStdPathIn(path); + } + else if ( isParamOption(arg, "stdout=") ) + { + string path = getParam(arg, "stdout="); + console.standardizePath(path); + console.setStdPathOut(path); + } + else + isOptionError(arg, errorInfo); +#endif +} // End of parseOption function + +// Parse options from the options file. +void ASOptions::importOptions(istream& in, vector<string>& optionsVector) +{ + char ch; + bool isInQuote = false; + char quoteChar = ' '; + string currentToken; + + while (in) + { + currentToken = ""; + do + { + in.get(ch); + if (in.eof()) + break; + // treat '#' as line comments + if (ch == '#') + while (in) + { + in.get(ch); + if (ch == '\n' || ch == '\r') + break; + } + + // break options on new-lines, tabs, commas, or spaces + // remove quotes from output + if (in.eof() || ch == '\n' || ch == '\r' || ch == '\t' || ch == ',') + break; + if (ch == ' ' && !isInQuote) + break; + if (ch == quoteChar && isInQuote) + break; + if (ch == '"' || ch == '\'') + { + isInQuote = true; + quoteChar = ch; + continue; + } + currentToken.append(1, ch); + } + while (in); + + if (currentToken.length() != 0) + optionsVector.emplace_back(currentToken); + isInQuote = false; + } +} + +string ASOptions::getOptionErrors() const +{ + return optionErrors.str(); +} + +string ASOptions::getParam(const string& arg, const char* op) +{ + return arg.substr(strlen(op)); +} + +string ASOptions::getParam(const string& arg, const char* op1, const char* op2) +{ + return isParamOption(arg, op1) ? getParam(arg, op1) : getParam(arg, op2); +} + +bool ASOptions::isOption(const string& arg, const char* op) +{ + return arg.compare(op) == 0; +} + +bool ASOptions::isOption(const string& arg, const char* op1, const char* op2) +{ + return (isOption(arg, op1) || isOption(arg, op2)); +} + +void ASOptions::isOptionError(const string& arg, const string& errorInfo) +{ + if (optionErrors.str().length() == 0) + optionErrors << errorInfo << endl; // need main error message + optionErrors << arg << endl; +} + +bool ASOptions::isParamOption(const string& arg, const char* option) +{ + bool retVal = arg.compare(0, strlen(option), option) == 0; + // if comparing for short option, 2nd char of arg must be numeric + if (retVal && strlen(option) == 1 && arg.length() > 1) + if (!isdigit((unsigned char)arg[1])) + retVal = false; + return retVal; +} + +bool ASOptions::isParamOption(const string& arg, const char* option1, const char* option2) +{ + return isParamOption(arg, option1) || isParamOption(arg, option2); +} + +//---------------------------------------------------------------------------- +// ASEncoding class +//---------------------------------------------------------------------------- + +// Return true if an int is big endian. +bool ASEncoding::getBigEndian() const +{ + short int word = 0x0001; + char* byte = (char*) &word; + return (byte[0] ? false : true); +} + +// Swap the two low order bytes of a 16 bit integer value. +int ASEncoding::swap16bit(int value) const +{ + return ( ((value & 0xff) << 8) | ((value & 0xff00) >> 8) ); +} + +// Return the length of a utf-16 C string. +// The length is in number of utf16_t. +size_t ASEncoding::utf16len(const utf16* utf16In) const +{ + size_t length = 0; + while (*utf16In++ != '\0') + length++; + return length; +} + +// Adapted from SciTE UniConversion.cxx. +// Copyright 1998-2001 by Neil Hodgson <neilh@scintilla.org> +// Modified for Artistic Style by Jim Pattee. +// Compute the length of an output utf-8 file given a utf-16 file. +// Input inLen is the size in BYTES (not wchar_t). +size_t ASEncoding::utf8LengthFromUtf16(const char* utf16In, size_t inLen, bool isBigEndian) const +{ + size_t len = 0; + size_t wcharLen = inLen / 2; + const short* uptr = reinterpret_cast<const short*>(utf16In); + for (size_t i = 0; i < wcharLen && uptr[i];) + { + size_t uch = isBigEndian ? swap16bit(uptr[i]) : uptr[i]; + if (uch < 0x80) + len++; + else if (uch < 0x800) + len += 2; + else if ((uch >= SURROGATE_LEAD_FIRST) && (uch <= SURROGATE_TRAIL_LAST)) + { + len += 4; + i++; + } + else + len += 3; + i++; + } + return len; +} + +// Adapted from SciTE Utf8_16.cxx. +// Copyright (C) 2002 Scott Kirkwood. +// Modified for Artistic Style by Jim Pattee. +// Convert a utf-8 file to utf-16. +size_t ASEncoding::utf8ToUtf16(char* utf8In, size_t inLen, bool isBigEndian, char* utf16Out) const +{ + int nCur = 0; + ubyte* pRead = reinterpret_cast<ubyte*>(utf8In); + utf16* pCur = reinterpret_cast<utf16*>(utf16Out); + const ubyte* pEnd = pRead + inLen; + const utf16* pCurStart = pCur; + eState state = eStart; + + // the BOM will automatically be converted to utf-16 + while (pRead < pEnd) + { + switch (state) + { + case eStart: + if ((0xF0 & *pRead) == 0xF0) + { + nCur = (0x7 & *pRead) << 18; + state = eSecondOf4Bytes; + } + else if ((0xE0 & *pRead) == 0xE0) + { + nCur = (~0xE0 & *pRead) << 12; + state = ePenultimate; + } + else if ((0xC0 & *pRead) == 0xC0) + { + nCur = (~0xC0 & *pRead) << 6; + state = eFinal; + } + else + { + nCur = *pRead; + state = eStart; + } + break; + case eSecondOf4Bytes: + nCur |= (0x3F & *pRead) << 12; + state = ePenultimate; + break; + case ePenultimate: + nCur |= (0x3F & *pRead) << 6; + state = eFinal; + break; + case eFinal: + nCur |= (0x3F & *pRead); + state = eStart; + break; + // no default case is needed + } + ++pRead; + + if (state == eStart) + { + int codePoint = nCur; + if (codePoint >= SURROGATE_FIRST_VALUE) + { + codePoint -= SURROGATE_FIRST_VALUE; + int lead = (codePoint >> 10) + SURROGATE_LEAD_FIRST; + *pCur++ = static_cast<utf16>(isBigEndian ? swap16bit(lead) : lead); + int trail = (codePoint & 0x3ff) + SURROGATE_TRAIL_FIRST; + *pCur++ = static_cast<utf16>(isBigEndian ? swap16bit(trail) : trail); + } + else + *pCur++ = static_cast<utf16>(isBigEndian ? swap16bit(codePoint) : codePoint); + } + } + // return value is the output length in BYTES (not wchar_t) + return (pCur - pCurStart) * 2; +} + +// Adapted from SciTE UniConversion.cxx. +// Copyright 1998-2001 by Neil Hodgson <neilh@scintilla.org> +// Modified for Artistic Style by Jim Pattee. +// Compute the length of an output utf-16 file given a utf-8 file. +// Return value is the size in BYTES (not wchar_t). +size_t ASEncoding::utf16LengthFromUtf8(const char* utf8In, size_t len) const +{ + size_t ulen = 0; + size_t charLen; + for (size_t i = 0; i < len;) + { + unsigned char ch = static_cast<unsigned char>(utf8In[i]); + if (ch < 0x80) + charLen = 1; + else if (ch < 0x80 + 0x40 + 0x20) + charLen = 2; + else if (ch < 0x80 + 0x40 + 0x20 + 0x10) + charLen = 3; + else + { + charLen = 4; + ulen++; + } + i += charLen; + ulen++; + } + // return value is the length in bytes (not wchar_t) + return ulen * 2; +} + +// Adapted from SciTE Utf8_16.cxx. +// Copyright (C) 2002 Scott Kirkwood. +// Modified for Artistic Style by Jim Pattee. +// Convert a utf-16 file to utf-8. +size_t ASEncoding::utf16ToUtf8(char* utf16In, size_t inLen, bool isBigEndian, + bool firstBlock, char* utf8Out) const +{ + int nCur16 = 0; + int nCur = 0; + ubyte* pRead = reinterpret_cast<ubyte*>(utf16In); + ubyte* pCur = reinterpret_cast<ubyte*>(utf8Out); + const ubyte* pEnd = pRead + inLen; + const ubyte* pCurStart = pCur; + static eState state = eStart; // state is retained for subsequent blocks + if (firstBlock) + state = eStart; + + // the BOM will automatically be converted to utf-8 + while (pRead < pEnd) + { + switch (state) + { + case eStart: + if (pRead >= pEnd) + { + ++pRead; + break; + } + if (isBigEndian) + { + nCur16 = static_cast<utf16>(*pRead++ << 8); + nCur16 |= static_cast<utf16>(*pRead); + } + else + { + nCur16 = *pRead++; + nCur16 |= static_cast<utf16>(*pRead << 8); + } + if (nCur16 >= SURROGATE_LEAD_FIRST && nCur16 <= SURROGATE_LEAD_LAST) + { + ++pRead; + int trail; + if (isBigEndian) + { + trail = static_cast<utf16>(*pRead++ << 8); + trail |= static_cast<utf16>(*pRead); + } + else + { + trail = *pRead++; + trail |= static_cast<utf16>(*pRead << 8); + } + nCur16 = (((nCur16 & 0x3ff) << 10) | (trail & 0x3ff)) + SURROGATE_FIRST_VALUE; + } + ++pRead; + + if (nCur16 < 0x80) + { + nCur = static_cast<ubyte>(nCur16 & 0xFF); + state = eStart; + } + else if (nCur16 < 0x800) + { + nCur = static_cast<ubyte>(0xC0 | (nCur16 >> 6)); + state = eFinal; + } + else if (nCur16 < SURROGATE_FIRST_VALUE) + { + nCur = static_cast<ubyte>(0xE0 | (nCur16 >> 12)); + state = ePenultimate; + } + else + { + nCur = static_cast<ubyte>(0xF0 | (nCur16 >> 18)); + state = eSecondOf4Bytes; + } + break; + case eSecondOf4Bytes: + nCur = static_cast<ubyte>(0x80 | ((nCur16 >> 12) & 0x3F)); + state = ePenultimate; + break; + case ePenultimate: + nCur = static_cast<ubyte>(0x80 | ((nCur16 >> 6) & 0x3F)); + state = eFinal; + break; + case eFinal: + nCur = static_cast<ubyte>(0x80 | (nCur16 & 0x3F)); + state = eStart; + break; + // no default case is needed + } + *pCur++ = static_cast<ubyte>(nCur); + } + return pCur - pCurStart; +} + +//---------------------------------------------------------------------------- + +} // namespace astyle + +//---------------------------------------------------------------------------- + +using namespace astyle; + +//---------------------------------------------------------------------------- +// ASTYLE_JNI functions for Java library builds +//---------------------------------------------------------------------------- + +#ifdef ASTYLE_JNI + +// called by a java program to get the version number +// the function name is constructed from method names in the calling java program +extern "C" EXPORT +jstring STDCALL Java_AStyleInterface_AStyleGetVersion(JNIEnv* env, jclass) +{ + return env->NewStringUTF(g_version); +} + +// called by a java program to format the source code +// the function name is constructed from method names in the calling java program +extern "C" EXPORT +jstring STDCALL Java_AStyleInterface_AStyleMain(JNIEnv* env, + jobject obj, + jstring textInJava, + jstring optionsJava) +{ + g_env = env; // make object available globally + g_obj = obj; // make object available globally + + jstring textErr = env->NewStringUTF(""); // zero length text returned if an error occurs + + // get the method ID + jclass cls = env->GetObjectClass(obj); + g_mid = env->GetMethodID(cls, "ErrorHandler", "(ILjava/lang/String;)V"); + if (g_mid == nullptr) + { + cout << "Cannot find java method ErrorHandler" << endl; + return textErr; + } + + // convert jstring to char* + const char* textIn = env->GetStringUTFChars(textInJava, nullptr); + const char* options = env->GetStringUTFChars(optionsJava, nullptr); + + // call the C++ formatting function + char* textOut = AStyleMain(textIn, options, javaErrorHandler, javaMemoryAlloc); + // if an error message occurred it was displayed by errorHandler + if (textOut == nullptr) + return textErr; + + // release memory + jstring textOutJava = env->NewStringUTF(textOut); + delete[] textOut; + env->ReleaseStringUTFChars(textInJava, textIn); + env->ReleaseStringUTFChars(optionsJava, options); + + return textOutJava; +} + +// Call the Java error handler +void STDCALL javaErrorHandler(int errorNumber, const char* errorMessage) +{ + jstring errorMessageJava = g_env->NewStringUTF(errorMessage); + g_env->CallVoidMethod(g_obj, g_mid, errorNumber, errorMessageJava); +} + +// Allocate memory for the formatted text +char* STDCALL javaMemoryAlloc(unsigned long memoryNeeded) +{ + // error condition is checked after return from AStyleMain + char* buffer = new (nothrow) char[memoryNeeded]; + return buffer; +} + +#endif // ASTYLE_JNI + +//---------------------------------------------------------------------------- +// ASTYLE_LIB functions for library builds +//---------------------------------------------------------------------------- + +#ifdef ASTYLE_LIB + +//---------------------------------------------------------------------------- +// ASTYLE_LIB entry point for AStyleMainUtf16 library builds +//---------------------------------------------------------------------------- +/* +* IMPORTANT Visual C DLL linker for WIN32 must have the additional options: +* /EXPORT:AStyleMain=_AStyleMain@16 +* /EXPORT:AStyleMainUtf16=_AStyleMainUtf16@16 +* /EXPORT:AStyleGetVersion=_AStyleGetVersion@0 +* No /EXPORT is required for x64 +*/ +extern "C" EXPORT utf16_t* STDCALL AStyleMainUtf16(const utf16_t* pSourceIn, // the source to be formatted + const utf16_t* pOptions, // AStyle options + fpError fpErrorHandler, // error handler function + fpAlloc fpMemoryAlloc) // memory allocation function +{ + if (fpErrorHandler == nullptr) // cannot display a message if no error handler + return nullptr; + + if (pSourceIn == nullptr) + { + fpErrorHandler(101, "No pointer to source input."); + return nullptr; + } + if (pOptions == nullptr) + { + fpErrorHandler(102, "No pointer to AStyle options."); + return nullptr; + } + if (fpMemoryAlloc == nullptr) + { + fpErrorHandler(103, "No pointer to memory allocation function."); + return nullptr; + } +#ifndef _WIN32 + // check size of utf16_t on Linux + int sizeCheck = 2; + if (sizeof(utf16_t) != sizeCheck) + { + fpErrorHandler(104, "Unsigned short is not the correct size."); + return nullptr; + } +#endif + + ASLibrary library; + utf16_t* utf16Out = library.formatUtf16(pSourceIn, pOptions, fpErrorHandler, fpMemoryAlloc); + return utf16Out; +} + +//---------------------------------------------------------------------------- +// ASTYLE_LIB entry point for library builds +//---------------------------------------------------------------------------- +/* + * IMPORTANT Visual C DLL linker for WIN32 must have the additional options: + * /EXPORT:AStyleMain=_AStyleMain@16 + * /EXPORT:AStyleMainUtf16=_AStyleMainUtf16@16 + * /EXPORT:AStyleGetVersion=_AStyleGetVersion@0 + * No /EXPORT is required for x64 + */ +extern "C" EXPORT char* STDCALL AStyleMain(const char* pSourceIn, // the source to be formatted + const char* pOptions, // AStyle options + fpError fpErrorHandler, // error handler function + fpAlloc fpMemoryAlloc) // memory allocation function +{ + if (fpErrorHandler == nullptr) // cannot display a message if no error handler + return nullptr; + + if (pSourceIn == nullptr) + { + fpErrorHandler(101, "No pointer to source input."); + return nullptr; + } + if (pOptions == nullptr) + { + fpErrorHandler(102, "No pointer to AStyle options."); + return nullptr; + } + if (fpMemoryAlloc == nullptr) + { + fpErrorHandler(103, "No pointer to memory allocation function."); + return nullptr; + } + + ASFormatter formatter; + ASOptions options(formatter); + + vector<string> optionsVector; + istringstream opt(pOptions); + + options.importOptions(opt, optionsVector); + + bool ok = options.parseOptions(optionsVector, "Invalid Artistic Style options:"); + if (!ok) + fpErrorHandler(130, options.getOptionErrors().c_str()); + + istringstream in(pSourceIn); + ASStreamIterator<istringstream> streamIterator(&in); + ostringstream out; + formatter.init(&streamIterator); + + while (formatter.hasMoreLines()) + { + out << formatter.nextLine(); + if (formatter.hasMoreLines()) + out << streamIterator.getOutputEOL(); + else + { + // this can happen if the file if missing a closing brace and break-blocks is requested + if (formatter.getIsLineReady()) + { + out << streamIterator.getOutputEOL(); + out << formatter.nextLine(); + } + } + } + + size_t textSizeOut = out.str().length(); + char* pTextOut = fpMemoryAlloc((long)textSizeOut + 1); // call memory allocation function + if (pTextOut == nullptr) + { + fpErrorHandler(120, "Allocation failure on output."); + return nullptr; + } + + strcpy(pTextOut, out.str().c_str()); +#ifndef NDEBUG + // The checksum is an assert in the console build and ASFormatter. + // This error returns the incorrectly formatted file to the editor. + // This is done to allow the file to be saved for debugging purposes. + if (formatter.getChecksumDiff() != 0) + fpErrorHandler(220, + "Checksum error.\n" + "The incorrectly formatted file will be returned for debugging."); +#endif + return pTextOut; +} + +extern "C" EXPORT const char* STDCALL AStyleGetVersion(void) +{ + return g_version; +} + +// ASTYLECON_LIB is defined to exclude "main" from the test programs +#elif !defined(ASTYLECON_LIB) + +//---------------------------------------------------------------------------- +// main function for ASConsole build +//---------------------------------------------------------------------------- + +int main(int argc, char** argv) +{ + // create objects + ASFormatter formatter; + auto console = make_shared<ASConsole>(formatter); + + // process command line and options file + // build the vectors fileNameVector, optionsVector, and fileOptionsVector + vector<string> argvOptions; + argvOptions = console->getArgvOptions(argc, argv); + console->processOptions(argvOptions); + + // if no files have been given, use cin for input and cout for output + if (!console->fileNameVectorIsEmpty()) + console->processFiles(); + else + console->formatCinToCout(); + + return EXIT_SUCCESS; +} + +#endif // ASTYLE_LIB diff --git a/astyle/src/astyle_main.h b/astyle/src/astyle_main.h new file mode 100755 index 0000000000000000000000000000000000000000..057bd91de5b1e8be7556c6e0ebbf1798c086349b --- /dev/null +++ b/astyle/src/astyle_main.h @@ -0,0 +1,443 @@ +// astyle_main.h +// Copyright (c) 2017 by Jim Pattee <jimp03@email.com>. +// This code is licensed under the MIT License. +// License.md describes the conditions under which this software may be distributed. + +#ifndef ASTYLE_MAIN_H +#define ASTYLE_MAIN_H + +//---------------------------------------------------------------------------- +// headers +//---------------------------------------------------------------------------- + +#include "astyle.h" + +#include <sstream> +#include <ctime> + +#if defined(__BORLANDC__) && __BORLANDC__ < 0x0650 + // Embarcadero needs this for the following utime.h + // otherwise "struct utimbuf" gets an error on time_t + // 0x0650 for C++Builder XE3 + using std::time_t; +#endif + +#if defined(_MSC_VER) + #include <sys/utime.h> + #include <sys/stat.h> +#else + #include <utime.h> + #include <sys/stat.h> +#endif // end compiler checks + +#ifdef ASTYLE_JNI + #include <jni.h> + #ifndef ASTYLE_LIB // ASTYLE_LIB must be defined for ASTYLE_JNI + #define ASTYLE_LIB + #endif +#endif // ASTYLE_JNI + +#ifndef ASTYLE_LIB + // for console build only + #include "ASLocalizer.h" + #define _(a) localizer.settext(a) +#endif // ASTYLE_LIB + +//----------------------------------------------------------------------------- +// declarations +//----------------------------------------------------------------------------- + +// for G++ implementation of string.compare: +#if defined(__GNUC__) && __GNUC__ < 3 + #error - Use GNU C compiler release 3 or higher +#endif + +// for getenv and localtime +#if defined(_MSC_VER) + #pragma warning(disable: 4996) // secure version deprecation warnings +#endif + +// for namespace problem in version 5.0 +#if defined(_MSC_VER) && _MSC_VER < 1200 // check for V6.0 + #error - Use Microsoft compiler version 6 or higher +#endif + +#ifdef __clang__ + #pragma clang diagnostic ignored "-Wdeprecated-declarations" // getenv, localtime + #pragma clang diagnostic ignored "-Wmissing-braces" +#endif + +// for mingw BOM, UTF-16, and Unicode functions +#if defined(__MINGW32__) && !defined(__MINGW64_VERSION_MAJOR) + #if (__MINGW32_MAJOR_VERSION > 3) || \ + ((__MINGW32_MAJOR_VERSION == 3) && (__MINGW32_MINOR_VERSION < 16)) + #error - Use MinGW compiler version 4 or higher + #endif +#endif + +#ifdef ASTYLE_LIB + + // define STDCALL and EXPORT for Windows + // MINGW defines STDCALL in Windows.h (actually windef.h) + // EXPORT has no value if ASTYLE_NO_EXPORT is defined + #ifdef _WIN32 + #ifndef STDCALL + #define STDCALL __stdcall + #endif + // define this to prevent compiler warning and error messages + #ifdef ASTYLE_NO_EXPORT + #define EXPORT + #else + #define EXPORT __declspec(dllexport) + #endif + // define STDCALL and EXPORT for non-Windows + // visibility attribute allows "-fvisibility=hidden" compiler option + #else + #define STDCALL + #if __GNUC__ >= 4 + #define EXPORT __attribute__ ((visibility ("default"))) + #else + #define EXPORT + #endif + #endif // #ifdef _WIN32 + + // define utf-16 bit text for the platform + typedef unsigned short utf16_t; + // define pointers to callback error handler and memory allocation + typedef void (STDCALL* fpError)(int errorNumber, const char* errorMessage); + typedef char* (STDCALL* fpAlloc)(unsigned long memoryNeeded); + +#endif // #ifdef ASTYLE_LIB + +//---------------------------------------------------------------------------- +// astyle namespace +//---------------------------------------------------------------------------- + +namespace astyle { +// +//---------------------------------------------------------------------------- +// ASStreamIterator class +// typename will be istringstream for GUI and istream otherwise +// ASSourceIterator is an abstract class defined in astyle.h +//---------------------------------------------------------------------------- + +template<typename T> +class ASStreamIterator : public ASSourceIterator +{ +public: + bool checkForEmptyLine; + + // function declarations + explicit ASStreamIterator(T* in); + virtual ~ASStreamIterator(); + bool getLineEndChange(int lineEndFormat) const; + int getStreamLength() const; + string nextLine(bool emptyLineWasDeleted); + string peekNextLine(); + void peekReset(); + void saveLastInputLine(); + streamoff tellg(); + +private: + ASStreamIterator(const ASStreamIterator& copy); // copy constructor not to be implemented + ASStreamIterator& operator=(ASStreamIterator&); // assignment operator not to be implemented + T* inStream; // pointer to the input stream + string buffer; // current input line + string prevBuffer; // previous input line + string outputEOL; // next output end of line char + int eolWindows; // number of Windows line endings, CRLF + int eolLinux; // number of Linux line endings, LF + int eolMacOld; // number of old Mac line endings. CR + streamoff streamLength; // length of the input file stream + streamoff peekStart; // starting position for peekNextLine + bool prevLineDeleted; // the previous input line was deleted + +public: // inline functions + bool compareToInputBuffer(const string& nextLine_) const + { return (nextLine_ == prevBuffer); } + const string& getOutputEOL() const { return outputEOL; } + bool hasMoreLines() const { return !inStream->eof(); } +}; + +//---------------------------------------------------------------------------- +// ASEncoding class for utf8/16 conversions +// used by both console and library builds +//---------------------------------------------------------------------------- + +class ASEncoding +{ +private: + typedef unsigned short utf16; // 16 bits + typedef unsigned char utf8; // 8 bits + typedef unsigned char ubyte; // 8 bits + enum { SURROGATE_LEAD_FIRST = 0xD800 }; + enum { SURROGATE_LEAD_LAST = 0xDBFF }; + enum { SURROGATE_TRAIL_FIRST = 0xDC00 }; + enum { SURROGATE_TRAIL_LAST = 0xDFFF }; + enum { SURROGATE_FIRST_VALUE = 0x10000 }; + enum eState { eStart, eSecondOf4Bytes, ePenultimate, eFinal }; + +public: + bool getBigEndian() const; + int swap16bit(int value) const; + size_t utf16len(const utf16* utf16In) const; + size_t utf8LengthFromUtf16(const char* utf16In, size_t inLen, bool isBigEndian) const; + size_t utf8ToUtf16(char* utf8In, size_t inLen, bool isBigEndian, char* utf16Out) const; + size_t utf16LengthFromUtf8(const char* utf8In, size_t len) const; + size_t utf16ToUtf8(char* utf16In, size_t inLen, bool isBigEndian, + bool firstBlock, char* utf8Out) const; +}; + +//---------------------------------------------------------------------------- +// ASOptions class for options processing +// used by both console and library builds +//---------------------------------------------------------------------------- +class ASConsole; + +class ASOptions +{ +public: +#ifdef ASTYLE_LIB + ASOptions(ASFormatter& formatterArg); +#else + ASOptions(ASFormatter& formatterArg, ASConsole& consoleArg); +#endif + string getOptionErrors() const; + void importOptions(istream& in, vector<string>& optionsVector); + bool parseOptions(vector<string>& optionsVector, const string& errorInfo); + +private: + // variables + ASFormatter& formatter; + stringstream optionErrors; // option error messages +#ifndef ASTYLE_LIB + ASConsole& console; // DO NOT USE for ASTYLE_LIB +#endif + + // functions + ASOptions(const ASOptions&); // copy constructor not to be implemented + ASOptions& operator=(ASOptions&); // assignment operator not to be implemented + string getParam(const string& arg, const char* op); + string getParam(const string& arg, const char* op1, const char* op2); + bool isOption(const string& arg, const char* op); + bool isOption(const string& arg, const char* op1, const char* op2); + void isOptionError(const string& arg, const string& errorInfo); + bool isParamOption(const string& arg, const char* option); + bool isParamOption(const string& arg, const char* option1, const char* option2); + void parseOption(const string& arg, const string& errorInfo); +}; + +#ifndef ASTYLE_LIB + +//---------------------------------------------------------------------------- +// ASConsole class for console build +//---------------------------------------------------------------------------- + +class ASConsole +{ +private: // variables + ASFormatter& formatter; // reference to the ASFormatter object + ASLocalizer localizer; // ASLocalizer object + ostream* errorStream; // direct error messages to cerr or cout + // command line options + bool isRecursive; // recursive option + bool isDryRun; // dry-run option + bool noBackup; // suffix=none option + bool preserveDate; // preserve-date option + bool isVerbose; // verbose option + bool isQuiet; // quiet option + bool isFormattedOnly; // formatted lines only option + bool ignoreExcludeErrors; // don't abort on unmatched excludes + bool ignoreExcludeErrorsDisplay; // don't display unmatched excludes + bool optionsFileRequired; // options= option + bool useAscii; // ascii option + // other variables + bool bypassBrowserOpen; // don't open the browser on html options + bool hasWildcard; // file name includes a wildcard + size_t mainDirectoryLength; // directory length to be excluded in displays + bool filesAreIdentical; // input and output files are identical + int filesFormatted; // number of files formatted + int filesUnchanged; // number of files unchanged + bool lineEndsMixed; // output has mixed line ends + int linesOut; // number of output lines + + ASEncoding utf8_16; // utf8/16 conversion methods + + string outputEOL; // current line end + string prevEOL; // previous line end + string optionsFileName; // file path and name of the options file to use + string origSuffix; // suffix= option + string stdPathIn; // path to input from stdin= + string stdPathOut; // path to output from stdout= + string targetDirectory; // path to the directory being processed + string targetFilename; // file name being processed + + vector<string> excludeVector; // exclude from wildcard hits + vector<bool> excludeHitsVector; // exclude flags for error reporting + vector<string> fileNameVector; // file paths and names from the command line + vector<string> optionsVector; // options from the command line + vector<string> fileOptionsVector; // options from the options file + vector<string> fileName; // files to be processed including path + +public: // functions + explicit ASConsole(ASFormatter& formatterArg); + ~ASConsole(); + void convertLineEnds(ostringstream& out, int lineEnd); + FileEncoding detectEncoding(const char* data, size_t dataSize) const; + void error() const; + void error(const char* why, const char* what) const; + void formatCinToCout(); + vector<string> getArgvOptions(int argc, char** argv) const; + bool fileNameVectorIsEmpty() const; + ostream* getErrorStream() const; + bool getFilesAreIdentical() const; + int getFilesFormatted() const; + bool getIgnoreExcludeErrors() const; + bool getIgnoreExcludeErrorsDisplay() const; + bool getIsDryRun() const; + bool getIsFormattedOnly() const; + bool getIsQuiet() const; + bool getIsRecursive() const; + bool getIsVerbose() const; + bool getLineEndsMixed() const; + bool getNoBackup() const; + bool getPreserveDate() const; + string getLanguageID() const; + string getNumberFormat(int num, size_t lcid = 0) const; + string getNumberFormat(int num, const char* groupingArg, const char* separator) const; + string getOptionsFileName() const; + string getOrigSuffix() const; + string getStdPathIn() const; + string getStdPathOut() const; + void processFiles(); + void processOptions(const vector<string>& argvOptions); + void setBypassBrowserOpen(bool state); + void setErrorStream(ostream* errStreamPtr); + void setIgnoreExcludeErrors(bool state); + void setIgnoreExcludeErrorsAndDisplay(bool state); + void setIsDryRun(bool state); + void setIsFormattedOnly(bool state); + void setIsQuiet(bool state); + void setIsRecursive(bool state); + void setIsVerbose(bool state); + void setNoBackup(bool state); + void setOptionsFileName(const string& name); + void setOrigSuffix(const string& suffix); + void setPreserveDate(bool state); + void setStdPathIn(const string& path); + void setStdPathOut(const string& path); + void standardizePath(string& path, bool removeBeginningSeparator = false) const; + bool stringEndsWith(const string& str, const string& suffix) const; + void updateExcludeVector(const string& suffixParam); + vector<string> getExcludeVector() const; + vector<bool> getExcludeHitsVector() const; + vector<string> getFileNameVector() const; + vector<string> getOptionsVector() const; + vector<string> getFileOptionsVector() const; + vector<string> getFileName() const; + +private: // functions + ASConsole(const ASConsole&); // copy constructor not to be implemented + ASConsole& operator=(ASConsole&); // assignment operator not to be implemented + void correctMixedLineEnds(ostringstream& out); + void formatFile(const string& fileName_); + string getCurrentDirectory(const string& fileName_) const; + void getFileNames(const string& directory, const string& wildcard); + void getFilePaths(const string& filePath); + string getParam(const string& arg, const char* op); + void initializeOutputEOL(LineEndFormat lineEndFormat); + bool isOption(const string& arg, const char* op); + bool isOption(const string& arg, const char* a, const char* b); + bool isParamOption(const string& arg, const char* option); + bool isPathExclued(const string& subPath); + void launchDefaultBrowser(const char* filePathIn = nullptr) const; + void printHelp() const; + void printMsg(const char* msg, const string& data) const; + void printSeparatingLine() const; + void printVerboseHeader() const; + void printVerboseStats(clock_t startTime) const; + FileEncoding readFile(const string& fileName_, stringstream& in) const; + void removeFile(const char* fileName_, const char* errMsg) const; + void renameFile(const char* oldFileName, const char* newFileName, const char* errMsg) const; + void setOutputEOL(LineEndFormat lineEndFormat, const string& currentEOL); + void sleep(int seconds) const; + int waitForRemove(const char* newFileName) const; + int wildcmp(const char* wild, const char* data) const; + void writeFile(const string& fileName_, FileEncoding encoding, ostringstream& out) const; +#ifdef _WIN32 + void displayLastError(); +#endif +}; +#else // ASTYLE_LIB + +//---------------------------------------------------------------------------- +// ASLibrary class for library build +//---------------------------------------------------------------------------- + +class ASLibrary +{ +public: + ASLibrary() {} + virtual ~ASLibrary() {} + // virtual functions are mocked in testing + utf16_t* formatUtf16(const utf16_t*, const utf16_t*, fpError, fpAlloc) const; + virtual utf16_t* convertUtf8ToUtf16(const char* utf8In, fpAlloc fpMemoryAlloc) const; + virtual char* convertUtf16ToUtf8(const utf16_t* utf16In) const; + +private: + static char* STDCALL tempMemoryAllocation(unsigned long memoryNeeded); + +private: + ASEncoding utf8_16; // utf8/16 conversion methods +}; + +#endif // ASTYLE_LIB + +//---------------------------------------------------------------------------- + +} // end of namespace astyle + +//---------------------------------------------------------------------------- +// declarations for java native interface (JNI) build +// they are called externally and are NOT part of the namespace +//---------------------------------------------------------------------------- +#ifdef ASTYLE_JNI +void STDCALL javaErrorHandler(int errorNumber, const char* errorMessage); +char* STDCALL javaMemoryAlloc(unsigned long memoryNeeded); +// the following function names are constructed from method names in the calling java program +extern "C" EXPORT +jstring STDCALL Java_AStyleInterface_AStyleGetVersion(JNIEnv* env, jclass); +extern "C" EXPORT +jstring STDCALL Java_AStyleInterface_AStyleMain(JNIEnv* env, + jobject obj, + jstring textInJava, + jstring optionsJava); +#endif // ASTYLE_JNI + +//---------------------------------------------------------------------------- +// declarations for UTF-16 interface +// they are called externally and are NOT part of the namespace +//---------------------------------------------------------------------------- +#ifdef ASTYLE_LIB +extern "C" EXPORT +utf16_t* STDCALL AStyleMainUtf16(const utf16_t* pSourceIn, + const utf16_t* pOptions, + fpError fpErrorHandler, + fpAlloc fpMemoryAlloc); +#endif // ASTYLE_LIB + +//----------------------------------------------------------------------------- +// declarations for standard DLL interface +// they are called externally and are NOT part of the namespace +//----------------------------------------------------------------------------- +#ifdef ASTYLE_LIB +extern "C" EXPORT char* STDCALL AStyleMain(const char* pSourceIn, + const char* pOptions, + fpError fpErrorHandler, + fpAlloc fpMemoryAlloc); +extern "C" EXPORT const char* STDCALL AStyleGetVersion(void); +#endif // ASTYLE_LIB + +//----------------------------------------------------------------------------- + +#endif // closes ASTYLE_MAIN_H diff --git a/configure b/configure index eda363efcf5554e750586b2f6633b7dae06d89af..30349ac3e0036050ed1f5f151d8f4c676efd7717 100755 --- a/configure +++ b/configure @@ -694,6 +694,7 @@ ac_subst_files='' ac_user_opts=' enable_option_checking enable_modules +enable_libsearch enable_doc enable_pdfdoc enable_debug @@ -1357,6 +1358,7 @@ Optional Features: --enable-FEATURE[=ARG] include FEATURE [ARG=yes] --enable-modules all/none/reset or : separated list such as +crystallization:-bias default: reset + --enable-libsearch enable search for libraries, default: yes --enable-doc enable documentation, default: yes --enable-pdfdoc enable pdf version of the manual, default: no --enable-debug enable debugging, default: no @@ -2410,6 +2412,29 @@ fi # set enable flags for ./configure +# This can be disabled when configuring within a package manager +# such as macports to make sure that only libraries explicitly +# listed in LDFLAGS are linked + +libsearch= +# Check whether --enable-libsearch was given. +if test "${enable_libsearch+set}" = set; then : + enableval=$enable_libsearch; case "${enableval}" in + (yes) libsearch=true ;; + (no) libsearch=false ;; + (*) as_fn_error $? "wrong argument to --enable-libsearch" "$LINENO" 5 ;; + esac +else + case "yes" in + (yes) libsearch=true ;; + (no) libsearch=false ;; + esac + +fi + + + + doc= # Check whether --enable-doc was given. if test "${enable_doc+set}" = set; then : @@ -5558,7 +5583,8 @@ if test "x$ac_cv_func_dgemv_" = xyes; then : blas_found=underscore else -{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for dgemv in -lblas" >&5 +if test "${libsearch}" == true ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dgemv in -lblas" >&5 $as_echo_n "checking for dgemv in -lblas... " >&6; } if ${ac_cv_lib_blas_dgemv+:} false; then : $as_echo_n "(cached) " >&6 @@ -5598,7 +5624,7 @@ if test "x$ac_cv_lib_blas_dgemv" = xyes; then : LIBS="-lblas $LIBS" blas_found=nounderscore else -{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for dgemv_ in -lblas" >&5 + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dgemv_ in -lblas" >&5 $as_echo_n "checking for dgemv_ in -lblas... " >&6; } if ${ac_cv_lib_blas_dgemv_+:} false; then : $as_echo_n "(cached) " >&6 @@ -5647,6 +5673,8 @@ fi fi +fi + # if not found, then use internal lapack and blas if test -z "$blas_found" ; then { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using internal lapack and blas, could be inefficient" >&5 @@ -5675,7 +5703,8 @@ if eval test \"x\$"$as_ac_var"\" = x"yes"; then : lapack_found=$blas_found else -as_ac_Lib=`$as_echo "ac_cv_lib_lapack_$search_for" | $as_tr_sh` +if test "${libsearch}" == true ; then + as_ac_Lib=`$as_echo "ac_cv_lib_lapack_$search_for" | $as_tr_sh` { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $search_for in -llapack" >&5 $as_echo_n "checking for $search_for in -llapack... " >&6; } if eval \${$as_ac_Lib+:} false; then : @@ -5715,9 +5744,9 @@ eval ac_res=\$$as_ac_Lib $as_echo "$ac_res" >&6; } if eval test \"x\$"$as_ac_Lib"\" = x"yes"; then : LIBS="-llapack $LIBS" lapack_found=yes - fi +fi fi @@ -5807,12 +5836,15 @@ fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_molfile_plugin_molfile_dcdplugin_init" >&5 $as_echo "$ac_cv_lib_molfile_plugin_molfile_dcdplugin_init" >&6; } if test "x$ac_cv_lib_molfile_plugin_molfile_dcdplugin_init" = xyes; then : - ac_fn_cxx_check_header_mongrel "$LINENO" "libmolfile_plugin.h" "ac_cv_header_libmolfile_plugin_h" "$ac_includes_default" + if test "${libsearch}" == true ; then + ac_fn_cxx_check_header_mongrel "$LINENO" "libmolfile_plugin.h" "ac_cv_header_libmolfile_plugin_h" "$ac_includes_default" if test "x$ac_cv_header_libmolfile_plugin_h" = xyes; then : LIBS="-lmolfile_plugin $LIBS" found=ok fi + fi + fi fi @@ -5983,7 +6015,9 @@ if test "x$ac_cv_header_matheval_h" = xyes; then : if test "x$ac_cv_func_evaluator_create" = xyes; then : found=ok else - { $as_echo "$as_me:${as_lineno-$LINENO}: checking for evaluator_create in -lmatheval" >&5 + + if test "${libsearch}" == true ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for evaluator_create in -lmatheval" >&5 $as_echo_n "checking for evaluator_create in -lmatheval... " >&6; } if ${ac_cv_lib_matheval_evaluator_create+:} false; then : $as_echo_n "(cached) " >&6 @@ -6023,6 +6057,8 @@ if test "x$ac_cv_lib_matheval_evaluator_create" = xyes; then : LIBS="-lmatheval $LIBS" && found=ok fi + fi + fi @@ -6049,7 +6085,9 @@ if test "x$ac_cv_header_time_h" = xyes; then : if test "x$ac_cv_func_clock_gettime" = xyes; then : found=ok else - { $as_echo "$as_me:${as_lineno-$LINENO}: checking for clock_gettime in -lrt" >&5 + + if test "${libsearch}" == true ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for clock_gettime in -lrt" >&5 $as_echo_n "checking for clock_gettime in -lrt... " >&6; } if ${ac_cv_lib_rt_clock_gettime+:} false; then : $as_echo_n "(cached) " >&6 @@ -6089,6 +6127,8 @@ if test "x$ac_cv_lib_rt_clock_gettime" = xyes; then : LIBS="-lrt $LIBS" && found=ok fi + fi + fi @@ -6235,7 +6275,9 @@ if test "x$ac_cv_header_zlib_h" = xyes; then : if test "x$ac_cv_func_gzopen" = xyes; then : found=ok else - { $as_echo "$as_me:${as_lineno-$LINENO}: checking for gzopen in -lz" >&5 + + if test "${libsearch}" == true ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for gzopen in -lz" >&5 $as_echo_n "checking for gzopen in -lz... " >&6; } if ${ac_cv_lib_z_gzopen+:} false; then : $as_echo_n "(cached) " >&6 @@ -6275,6 +6317,8 @@ if test "x$ac_cv_lib_z_gzopen" = xyes; then : LIBS="-lz $LIBS" && found=ok fi + fi + fi @@ -6301,7 +6345,8 @@ if test "x$ac_cv_func_cblas_dgemv" = xyes; then : found=ok else - { $as_echo "$as_me:${as_lineno-$LINENO}: checking for cblas_dgemv in -lgslcblas" >&5 + if test "${libsearch}" == true ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for cblas_dgemv in -lgslcblas" >&5 $as_echo_n "checking for cblas_dgemv in -lgslcblas... " >&6; } if ${ac_cv_lib_gslcblas_cblas_dgemv+:} false; then : $as_echo_n "(cached) " >&6 @@ -6339,9 +6384,10 @@ fi $as_echo "$ac_cv_lib_gslcblas_cblas_dgemv" >&6; } if test "x$ac_cv_lib_gslcblas_cblas_dgemv" = xyes; then : LIBS="-lgslcblas $LIBS" found=ok - fi + fi + fi if test $found == ok ; then @@ -6354,7 +6400,8 @@ if test "x$ac_cv_func_gsl_vector_alloc" = xyes; then : found=ok else - { $as_echo "$as_me:${as_lineno-$LINENO}: checking for gsl_vector_alloc in -lgsl" >&5 + if test "${libsearch}" == true ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for gsl_vector_alloc in -lgsl" >&5 $as_echo_n "checking for gsl_vector_alloc in -lgsl... " >&6; } if ${ac_cv_lib_gsl_gsl_vector_alloc+:} false; then : $as_echo_n "(cached) " >&6 @@ -6392,9 +6439,10 @@ fi $as_echo "$ac_cv_lib_gsl_gsl_vector_alloc" >&6; } if test "x$ac_cv_lib_gsl_gsl_vector_alloc" = xyes; then : LIBS="-lgsl $LIBS" found=ok - fi + fi + fi @@ -6422,7 +6470,9 @@ if test "x$ac_cv_header_xdrfile_xdrfile_xtc_h" = xyes; then : if test "x$ac_cv_func_write_xtc" = xyes; then : found=ok else - { $as_echo "$as_me:${as_lineno-$LINENO}: checking for write_xtc in -lxdrfile" >&5 + + if test "${libsearch}" == true ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for write_xtc in -lxdrfile" >&5 $as_echo_n "checking for write_xtc in -lxdrfile... " >&6; } if ${ac_cv_lib_xdrfile_write_xtc+:} false; then : $as_echo_n "(cached) " >&6 @@ -6462,6 +6512,8 @@ if test "x$ac_cv_lib_xdrfile_write_xtc" = xyes; then : LIBS="-lxdrfile $LIBS" && found=ok fi + fi + fi @@ -6488,7 +6540,9 @@ if test "x$ac_cv_header_boost_graph_graph_utility_hpp" = xyes; then : if test "x$ac_cv_func_exit" = xyes; then : found=ok else - { $as_echo "$as_me:${as_lineno-$LINENO}: checking for exit in -lboost_graph" >&5 + + if test "${libsearch}" == true ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for exit in -lboost_graph" >&5 $as_echo_n "checking for exit in -lboost_graph... " >&6; } if ${ac_cv_lib_boost_graph_exit+:} false; then : $as_echo_n "(cached) " >&6 @@ -6528,6 +6582,8 @@ if test "x$ac_cv_lib_boost_graph_exit" = xyes; then : LIBS="-lboost_graph $LIBS" && found=ok fi + fi + fi @@ -6554,7 +6610,9 @@ if test "x$ac_cv_header_fftw3_h" = xyes; then : if test "x$ac_cv_func_fftw_execute" = xyes; then : found=ok else - { $as_echo "$as_me:${as_lineno-$LINENO}: checking for fftw_execute in -lfftw3" >&5 + + if test "${libsearch}" == true ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for fftw_execute in -lfftw3" >&5 $as_echo_n "checking for fftw_execute in -lfftw3... " >&6; } if ${ac_cv_lib_fftw3_fftw_execute+:} false; then : $as_echo_n "(cached) " >&6 @@ -6594,6 +6652,8 @@ if test "x$ac_cv_lib_fftw3_fftw_execute" = xyes; then : LIBS="-lfftw3 $LIBS" && found=ok fi + fi + fi @@ -7062,7 +7122,12 @@ EOF $CXX $CXXFLAGS -c conftest.cpp # start search: found= - for testlib in "" -lstdc++ -lc++ -lmpi_cxx ; do + if test "${libsearch}" == true ; then + testlibs="-lstdc++ -lc++ -lmpi_cxx" + else + testlibs="" + fi + for testlib in "" $testlibs ; do comment= test -n "$testlib" && comment=" with library $testlib" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $name can link a C++ object$comment" >&5 diff --git a/configure.ac b/configure.ac index b9ecf5beca7dcd5c71370523c3220f583dc00891..4f77332ecbf9f96a00a36705bc2496875f5f789d 100644 --- a/configure.ac +++ b/configure.ac @@ -88,7 +88,11 @@ AC_DEFUN([PLUMED_CHECK_PACKAGE], [ found=ko AC_CHECK_HEADER( [$1],[ AC_CHECK_FUNC( [$2], [found=ok], - m4_ifnblank([$4],[AC_CHECK_LIB( [$4], [$2], [LIBS="-l$4 $LIBS" && found=ok]) ]) + m4_ifnblank([$4],[ + if test "${libsearch}" == true ; then + AC_CHECK_LIB( [$4], [$2], [LIBS="-l$4 $LIBS" && found=ok]) + fi + ]) ) ]) if test $found == ok ; then @@ -159,6 +163,12 @@ AC_ARG_ENABLE([modules], # set enable flags for ./configure + +# This can be disabled when configuring within a package manager +# such as macports to make sure that only libraries explicitly +# listed in LDFLAGS are linked +PLUMED_CONFIG_ENABLE([libsearch],[libsearch],[search for libraries],[yes]) + PLUMED_CONFIG_ENABLE([doc],[doc],[documentation],[yes]) PLUMED_CONFIG_ENABLE([pdfdoc],[pdfdoc],[pdf version of the manual],[no]) PLUMED_CONFIG_ENABLE([debug],[debug],[debugging],[no]) @@ -344,9 +354,12 @@ fi if test "$external_blas" == true ; then AC_CHECK_FUNC( [dgemv], [blas_found=nounderscore], [ AC_CHECK_FUNC( [dgemv_],[blas_found=underscore], [ -AC_CHECK_LIB( [blas],[dgemv], [LIBS="-lblas $LIBS"] [blas_found=nounderscore], [ -AC_CHECK_LIB( [blas],[dgemv_], [LIBS="-lblas $LIBS"] [blas_found=underscore] -) ]) ]) ]) +if test "${libsearch}" == true ; then + AC_CHECK_LIB( [blas],[dgemv], [LIBS="-lblas $LIBS"] [blas_found=nounderscore], [ + AC_CHECK_LIB( [blas],[dgemv_], [LIBS="-lblas $LIBS"] [blas_found=underscore] +) ]) +fi +]) ]) fi # if not found, then use internal lapack and blas @@ -370,8 +383,9 @@ case "$blas_found" in (nounderscore) search_for=dsyevr ;; esac AC_CHECK_FUNC( [$search_for], [lapack_found=$blas_found], [ -AC_CHECK_LIB( [lapack],[$search_for], [LIBS="-llapack $LIBS"] [lapack_found=yes] -) +if test "${libsearch}" == true ; then + AC_CHECK_LIB( [lapack],[$search_for], [LIBS="-llapack $LIBS"] [lapack_found=yes]) +fi ]) fi @@ -418,7 +432,10 @@ AC_DEFINE([__PLUMED_HAS_MOLFILE_PLUGINS]) found=ko if test "$external_molfile_plugins" == true ; then AC_CHECK_LIB([molfile_plugin],[molfile_dcdplugin_init], - [ AC_CHECK_HEADER([libmolfile_plugin.h], [LIBS="-lmolfile_plugin $LIBS"] [found=ok] ) ]) + if test "${libsearch}" == true ; then + [ AC_CHECK_HEADER([libmolfile_plugin.h], [LIBS="-lmolfile_plugin $LIBS"] [found=ok] ) ] + fi +) fi if test $found == ko ; then AC_MSG_WARN([using internal molfile_plugins, which only support dcd/xtc/trr/trj/crd files]) @@ -480,14 +497,18 @@ save_LIBS="$LIBS" if test $gsl == true ; then found=ko AC_CHECK_FUNC( [cblas_dgemv], [found=ok], [ - AC_CHECK_LIB( [gslcblas],[cblas_dgemv], [LIBS="-lgslcblas $LIBS"] [found=ok] - ) ]) + if test "${libsearch}" == true ; then + AC_CHECK_LIB( [gslcblas],[cblas_dgemv], [LIBS="-lgslcblas $LIBS"] [found=ok]) + fi + ]) if test $found == ok ; then found=ko AC_CHECK_HEADER( [gsl/gsl_vector.h], [ AC_CHECK_FUNC( [gsl_vector_alloc], [found=ok], [ - AC_CHECK_LIB( [gsl],[gsl_vector_alloc], [LIBS="-lgsl $LIBS"] [found=ok] - ) ]) + if test "${libsearch}" == true ; then + AC_CHECK_LIB( [gsl],[gsl_vector_alloc], [LIBS="-lgsl $LIBS"] [found=ok]) + fi + ]) ]) fi if test $found == ok ; then @@ -760,7 +781,12 @@ EOF $CXX $CXXFLAGS -c conftest.cpp # start search: found= - for testlib in "" -lstdc++ -lc++ -lmpi_cxx ; do + if test "${libsearch}" == true ; then + testlibs="-lstdc++ -lc++ -lmpi_cxx" + else + testlibs="" + fi + for testlib in "" $testlibs ; do comment= test -n "$testlib" && comment=" with library $testlib" AC_MSG_CHECKING([whether $name can link a C++ object$comment]) diff --git a/developer-doc/.gitignore b/developer-doc/.gitignore index 81d753315ea314b48f52da9f5b4ee0da2a6139be..7c39bad00200704bb0ed0c3b1345f27edc9e0ed1 100644 --- a/developer-doc/.gitignore +++ b/developer-doc/.gitignore @@ -4,5 +4,6 @@ /automatic /*PP.txt /links-to-user-manual.txt +/plumedcheck.txt /coverage diff --git a/developer-doc/AddingAMeasure.txt b/developer-doc/AddingAMeasure.txt index d883b5d1a186cc2d1705b5aa0fdb17635d9a7ded..cb2e6f50797e7e05c3059dc681231aa71d9a2ec7 100644 --- a/developer-doc/AddingAMeasure.txt +++ b/developer-doc/AddingAMeasure.txt @@ -99,7 +99,7 @@ It is useful to think carefully about how you can reuse other parts of the code how PLMD::OptimalRMSD and PLMD::SimpleRMSD make extensive use of the PLMD::RMSD class. Similarly notice how the PLMD::OptimalRMSD, PLMD::SimpleRMSD and PLMD::DRMSD classes are reused in PLMD::MultiDomainRMSD. -\section docs Adding documentation for your measure +\section AddingAMeasureDocs Adding documentation for your measure To test whether you have implemented you new measure correctly you should implement a small Action that calculates the distance between the instantaneous positions of the atoms and some read in reference configuration. The methods diff --git a/developer-doc/AddingAMultColvar.txt b/developer-doc/AddingAMultColvar.txt index 73be9f60a40459d057141540659b5091feab1adb..66381e6b3a5156623ef5ec750645520289127fac 100644 --- a/developer-doc/AddingAMultColvar.txt +++ b/developer-doc/AddingAMultColvar.txt @@ -39,7 +39,7 @@ through these classes and attempt to understand the code contained within them. provides a rather prescriptive description as to how to implement a new multicolvar. I hope this helps but I am keenly aware that any description is bound to be incomplete so if you have questions please do email the user list to ask. -\section docs Creating documentation +\section AddingAMultColvarDocs Creating documentation The first thing you will have to change is the documentation. As discussed on the \ref usingDoxygen page of this manual the documentation is created using Doxygen. You are implementing a cv so your PLMEDOC line diff --git a/developer-doc/CodeFormatting.txt b/developer-doc/CodeFormatting.txt new file mode 100644 index 0000000000000000000000000000000000000000..4d6348976d51916b1797fe998c9f16a28a1b9f11 --- /dev/null +++ b/developer-doc/CodeFormatting.txt @@ -0,0 +1,59 @@ +// This document is formatted for Doxygen +/** + +\page CodeFormatting How to format code properly + +Since version 2.3.2, we format code using <a href="http://astyle.sourceforge.net/"> astyle </a>. +As a convention, we use `astyle` version 3.00, with the options that are +reported in the file `.astyle.options` located in the root directory of PLUMED. +You might want to automatize the application of `astyle` using those options. +As of now, you can use the following command from root PLUMED directory: +\verbatim +> make astyle +> git commit +\endverbatim +Notice that this command will both apply `astyle` to all the relevant files as well as +add them to the next git commit. After having inspected the changes, you can commit them. +Also notice that running this command from PLUMED root directory will also +compile the `astyle` version that is distributed with PLUMED. We decided to distribute +`astyle` within the PLUMED repository to make sure that everyone is using exactly the same version. +In addition, you can run `make astyle` directly within a module directory +so as to only reformat that specific module. + +Additional care must be used while merging branches. In this case, you should +make sure that both branches are formatted with `astyle` before merging them. +The procedure discussed below should be made once for each not-yet-formatted branch that you are maintaining. + +Let's say that you are working on a branch `feature` that is not yet formatted, and you +would like to merge changes from branch `v2.3` that is already formatted. +You should use the following list of commands +\verbatim +# Bring in all the changes in v2.3 up to astyle formatting (excluded): +> git merge astyle-v2.3~1 +# Notice that this will include the astyle scripts, but not +# the big commit formatting the whole code. + +# Mark the following commit (astyle-v2.3) as merged, even though +# it is completely ignored: +> git merge -s ours astyle-v2.3 +# This is necessary since this commit is too big to be really merged. + +# Indeed, instead of merging it, we apply directly astyle to the +# current branch: +> make astyle + +# Now the two branches are both formatted and can be merged one into the other. +# Merge all the newer commits on v2.3 +> git merge v2.3 +\endverbatim + +Notice that here `astyle-v2.3` is a tag that refers to the commit where we introduced +formatting in v2.3 branch. +In a similar way you can bring in any changes from another branch, just replace +`v2.3` with the proper name (e.g. `master`). +After merging, your branch will be also formatted correctly. +Notice that you cannot work it in the opposite direction (that is, unformat an already +formatted branch). Finally, consider that rebasing might be more complicated. +When all branches will be formatted this will not be an issue anymore. + +*/ diff --git a/developer-doc/Doxyfile b/developer-doc/Doxyfile index ecee15a5f519d4ebadb7d5b48f5a4a9270264ba4..6a48ae0fcdd50614ffcad857aac82d4c76c49191 100644 --- a/developer-doc/Doxyfile +++ b/developer-doc/Doxyfile @@ -766,7 +766,9 @@ INPUT = ./Intro.txt \ ./AddingAMeasure.txt \ ./AddingAMultColvar.txt \ ./InstallationLayout.txt \ - ./intro-git.txt + ./intro-git.txt \ + ./plumedcheck.txt \ + ./CodeFormatting.txt # This tag can be used to specify the character encoding of the source files # that doxygen parses. Internally doxygen uses the UTF-8 encoding. Doxygen uses diff --git a/developer-doc/InstallationLayout.txt b/developer-doc/InstallationLayout.txt index db91d41d8da68e7913288fb4b9a92f078f266baf..3f52d42912a210e6616a599e6f49f7f3cf6866a5 100644 --- a/developer-doc/InstallationLayout.txt +++ b/developer-doc/InstallationLayout.txt @@ -4,14 +4,14 @@ I write here some notes related to how plumed is installed. -As a first notice, plumed package is mostly designed to make available these tools: +As a first notice, plumed package is mostly designed to make these tools available: - a `plumed` executable, that can be used to launch command line tools. - a `libplumed.so` library, that can be linked to an externally supplied MD code. These are the main entry points to plumed, but they require several other resources to be properly located so as to work. Moreover, plumed is designed to be usable both when "just compiled" (so as to allow for fast development) and when properly installed. -This result in the non trivial problem of knowing where the required resources are located. +This results in the non trivial problem of knowing where the required resources are located. Additionally, we provide shell-only alternatives to command line tools. E.g., to use `plumed patch` in a cross compiled environment, one can call `plumed-patch` which @@ -23,56 +23,61 @@ As a result, plumed routines and scripts can be entered in three ways: - entering the shared library from another code (typically an MD code). This is achieved in the following way: -- `plumed-*` scripts set appropriate environment variables pointing at the correct paths when they are launched. +- `plumed-*` scripts contains hardcoded environment variables pointing at the correct paths when they are launched. - `plumed` executable and `libplumed.so` have access to methods (in the config namespace) to access to the paths and locate resources. -As an example, the $PLUMED_ROOT variable is defined to tell to the plumed scripts where to find -most of the plumed-related files. Similarly, from C++ you can use \ref config::getPlumedRoot() to get +\warning +Since paths are hardcoded, plumed executable and library are de facto not relocatable. +It is however possible to use them after relocation provided that some environment +variables are set as discussed below. + +As an example, the `PLUMED_ROOT` variable is defined to tell to the plumed scripts where to find +most of the plumed-related files. Similarly, from C++ you can use \ref config::getPlumedRoot() to retrieve the same path. When a plumed command line tool implemented as script is invoked by the plumed executable, thus transfering the control from C++ to an external script, the environment should be consistently set. This is done in method \ref config::getEnvCommand() -which builds a string in the form "env PLUMED_ROOT=/path env PLUMED_INCLUDEDIR=/path " etc. +which builds a string in the form `env PLUMED_ROOT=/path env PLUMED_INCLUDEDIR=/path ` etc. In this ways, the scripts are run in an environment with the correct settings. The following paths need to be set for plumed to work properly. Here they are listed -together with the name of the corresponding environment variable (that can be used in plumed +together with the name of the corresponding environment variables (that can be used in plumed scripts) and the method that can be used to retrieve them from C++ code. -- Root of plumed: PLUMED_ROOT \ref config::getPlumedRoot() -- Path to include files: PLUMED_INCLUDEDIR \ref config::getPlumedIncludedir() -- Path to html files: PLUMED_HTMLDIR \ref config::getPlumedHtmldir() -- Name of plumed program: PLUMED_PROGRAM_NAME \ref config::getPlumedProgramName() +- Root of plumed: `$PLUMED_ROOT` \ref config::getPlumedRoot() +- Path to include files: `$PLUMED_INCLUDEDIR` \ref config::getPlumedIncludedir() +- Path to html files: `$PLUMED_HTMLDIR` \ref config::getPlumedHtmldir() +- Name of plumed program: `$PLUMED_PROGRAM_NAME` \ref config::getPlumedProgramName() -When using plumed from its build directory (without installing) these paths will be set to the +When using plumed from its build directory (without installing it) these paths will be set to the value reported below: -- Root of plumed: /build/directory -- Path to include files: /build/directory/include (this works thanks to a symlink of /build/directory/src to /build/directory/include/plumed) -- Path to html files: /build/directory -- Name of plumed program: plumed +- `PLUMED_ROOT=/build/directory` +- `PLUMED_INCLUDEDIR=$PLUMED_ROOT/include` (this works thanks to a symlink of `/build/directory/src` to `/build/directory/include/plumed`) +- `PLUMED_HTMLDIR=$PLUMED_ROOT` +- `PLUMED_PROGRAM_NAME=plumed` These paths are hardcoded in `plumed` executable and in `plumed-*` scripts when they are compiled. -Notice that it is possible to set the PLUMED_ROOT variable before calling plumed overriding the hard code values. +Notice that it is possible to set the `PLUMED_ROOT` variable before calling plumed overriding the hard code values. E.g., you can compile plumed in directory `/build/directory1`, move it to `/build/directory2`, and launch it with `PLUMED_ROOT=/build/directory2 /build/directory2/src/lib/plumed`. Notice however that although plumed will find all the -required resources in this way, it won't be possible to perform some task such as patching MD code. +required resources in this way, it might not be possible to perform some task such as patching MD code. Also notice that +since the structure of the build directory is fixed the `PLUMED_ROOT` variable is sufficient to reconstruct the other paths. -When using plumed after installed, these paths will be set to the -value reported below: -- Root of plumed: /usr/local/lib/plumed -- Path to include files: /usr/local/include -- Path to html files: /usr/local/share/doc/plumed -- Name of plumed program: plumed +When using plumed after it has been installed, these paths will be set to the value reported below: +- `PLUMED_ROOT=/usr/local/lib/plumed` +- `PLUMED_INCLUDEDIR=/usr/local/include` +- `PLUMED_HTMLDIR=/usr/local/share/doc/plumed` +- `PLUMED_PROGRAM_NAME=plumed` These paths are hardcoded in `plumed` executable and in `plumed-*` scripts when they are installed. Notice that these value can be customized at configure step using standard arguments to ./configure. When using an installed copy of plumed one can override the hard code values by setting the variables -PLUMED_ROOT PLUMED_INCLUDEDIR PLUMED_HTMLDIR and PLUMED_PROGRAM_NAME before launching plumed. +`PLUMED_ROOT`, `PLUMED_INCLUDEDIR` ,`PLUMED_HTMLDIR`, and `PLUMED_PROGRAM_NAME` before launching plumed. Notice that to enforce a consistent behavior of scripts and plumed executable the same logic needed to -be implemented twice. One implementation is found in the src/config/Config.inc.in file, another implementation -is prependend to the installed scripts by the src/config/Makefile. +be implemented twice. One implementation is found in the `src/config/Config.inc.in` file, another implementation +is prependend to the installed scripts by the `src/lib/Makefile`. Also consider that environment is inherited by subprocesses. That means that if you want to launch another plumed version from a plumed script (crazy idea, perhaps nobody will ever do it) @@ -86,8 +91,8 @@ I here describe what's the content of the most important files installed by plum `/usr/local/bin/plumed`: this is a static executable that can be used to launch plumed. It is typically used to launch a command line tool (e.g. `plumed sum_hills`). Notice that some command line tools are actually implemented as bash scripts (e.g. `plumed patch`). -Those scripts are located in $PLUMED_ROOT/scripts/ with an extra `.sh` suffix. E.g. -the `plumed patch` will set properly the environment then call `$PLUMED_ROOT/scripts/patch.sh`. +Those scripts are located in `$PLUMED_ROOT/scripts/` with an extra `.sh` suffix. E.g. +the `plumed patch` command will set properly the environment then call `$PLUMED_ROOT/scripts/patch.sh`. `/usr/local/lib/libplumed.so`: this is a library containing all the plumed routines. Notice that `/usr/local/bin/plumed` described above is equal to the combination of diff --git a/developer-doc/Makefile b/developer-doc/Makefile index aa8cbd94ee38c16f3a04eb829006fc6aef4e05c8..e06ef46d03c6b3ebe4f967a6eb1496d1cd3bfc08 100644 --- a/developer-doc/Makefile +++ b/developer-doc/Makefile @@ -13,7 +13,7 @@ ifeq ($(make_doc),yes) endif clean: - rm -fr automatic html latex *~ links-to-user-manual.txt coverage coverage.info + rm -fr automatic html latex *~ links-to-user-manual.txt plumedcheck.txt coverage coverage.info coverage: lcov -c -d ../src/ --output-file coverage.info diff --git a/developer-doc/extract b/developer-doc/extract index b2b803f1815c2211a10c9504ec8a071f10cf9b98..ffad048469cd3dd9965e5e8e552fc2d940e0a939 100755 --- a/developer-doc/extract +++ b/developer-doc/extract @@ -36,6 +36,29 @@ awk ' printf("%s",".html\"> "$2" </a>\n"); }' > links-to-user-manual.txt +cat ../src/maketools/plumedcheck | grep "# DOC:" | +{ +cat << \EOF +// This document is formatted for Doxygen +/** + +EOF + +awk ' +{ + sub("# DOC:",""); + if($0~"^ *:..*: *"){ + print "" + gsub(":","_"); + print + print "" + } else print $0 + +}END{ + printf("%s\n","*/"); +}' +} > plumedcheck.txt + # Create a directory to put all the files in #rm -rf automatic diff --git a/macports/Portfile.in b/macports/Portfile.in index 92ec021437e63a81a7001656962b3e148143ac3a..34c770ff54b1bc3ba62ed6712b6c1316597a5eab 100644 --- a/macports/Portfile.in +++ b/macports/Portfile.in @@ -1,5 +1,4 @@ # -*- coding: utf-8; mode: tcl; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- vim:fenc=utf-8:ft=tcl:et:sw=4:ts=4:sts=4 -# $Id: Portfile 123374 2014-08-08 21:53:07Z mojca@macports.org $ PortSystem 1.0 @@ -11,8 +10,12 @@ PortGroup debug 1.0 version @_VERSION_@ revision @_REVISION_@ categories science -license LGPL-3 -maintainers gmail.com:giovanni.bussi + +# Most of the PLUMED code is L-GPL3. However, PLUMED containts +# molfile plugins from VMD that are released with a BSD-like license +# http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/ +license LGPL-3 BSD +maintainers gmail.com:giovanni.bussi openmaintainer description PLUMED is a plugin for molecular dynamics long_description PLUMED is a plugin for molecular dynamics that can be used \ in combination with popular molecular dynamics codes to perform biased simulations. \ @@ -31,17 +34,16 @@ homepage http://www.plumed.org/ # - list their name here: # Disable additional features. -# they are then re-enabled when selecting proper variants +# They are then re-enabled when selecting proper variants # this is important for features that require an additional package to be # sure that even if the user has that package already installed plumed is # not going to use it. +# Also avoid searching for doxygen. configure.args-append \ - --disable-matheval \ - --disable-xdrfile \ - --disable-molfile-plugins \ - --disable-zlib \ - --disable-mpi \ - --disable-gsl + --disable-doc \ + --disable-libsearch \ + --disable-mpi + # Hardcode path for libplumedKernel.dylib. # This allows to patch MD codes using the --runtime option but using as @@ -57,71 +59,20 @@ if {[mpi_variant_isset]} { configure.args-replace --disable-mpi --enable-mpi } -variant matheval description {Enable libmatheval} { - configure.args-replace --disable-matheval --enable-matheval - depends_lib-append port:libmatheval -} - -variant xdrfile description {Enable xdrfile} { - configure.args-replace --disable-xdrfile --enable-xdrfile - depends_lib-append port:xdrfile -} - -variant zlib description {Enable zlib} { - configure.args-replace --disable-zlib --enable-zlib - depends_lib-append port:zlib -} - -variant gsl description {Enable gsl} { - configure.args-replace --disable-gsl --enable-gsl - depends_lib-append port:gsl -} - -variant molfile description {Enable molfile - includes some BSD code} { - license ${license} BSD - configure.args-replace --disable-molfile-plugins --enable-molfile-plugins -} - -variant doc description {Also compile documentation} { - depends_build-append port:doxygen - depends_build-append port:graphviz - build.target all_plus_docs -} - -# this is a tcl variable contains a concatenated list of modules -# to be activated - -set plumed_modules reset +# libraries +configure.ldflags-append -lmatheval -lxdrfile -lz -lgsl +depends_lib-append port:libmatheval port:xdrfile port:zlib port:gsl -variant crystallization description {Enable crystallization module} { - set plumed_modules ${plumed_modules}+crystallization +# This variant enables optional modules in PLUMED. +variant allmodules description {Enable all optional modules} { + configure.args-append --enable-modules=all } -variant manyrestraints description {Enable manyrestraints module} { - set plumed_modules ${plumed_modules}+manyrestraints -} - -variant adjmat description {Enable adjmat module} { - set plumed_modules ${plumed_modules}+adjmat -} - -#### I leave this out momentarily since it has problems -# variant imd description {Enable imd module - includes some proprietary code} { -# license ${license} Restrictive -# set plumed_modules ${plumed_modules}+imd -# } - pre-configure { # commands should be included in a pre-configure block to access tcl variables - configure.args-append --enable-modules=${plumed_modules} configure.ldflags-append ${linalglib} } -# Default variants include no optional modules. -# Additionally, the link libraries that are very useful (e.g. matheval of xdrfile) -# and quick to compile -default_variants +matheval +xdrfile +zlib +molfile - # This is required since PLUMED installation does not do it explicitly. # It might be removed when this will be incorporated upstream post-destroot { diff --git a/macports/generate-portfile.sh b/macports/generate-portfile.sh index 86a920871d15ccd33a6d6385e28a82bece4b2a1e..a20747843c9fcea8d365bcd2aeee17238b5aaa0f 100755 --- a/macports/generate-portfile.sh +++ b/macports/generate-portfile.sh @@ -2,11 +2,6 @@ # This script generates a Portfile in science/plumed # Currently the portfile is aimed at testing the currect git hash -# TODO: -# - Analyze configure.ac to generate the list of variants -# - Allow for a proper release port. -# This would require a portfile that is based on a tag (e.g. v2.3.0), -# optionally including patches, that can be then uploaded to macports prefix= if git describe --exact-match --tags HEAD 2>/dev/null 1>/dev/null @@ -31,6 +26,11 @@ fi mkdir -p science/plumed +modules=$( + grep default-off ../src/*/module.type | sed "s|.*/src/||" | sed "s|/.*||" | awk '{printf("%s ",$1)}' +) + + cat Portfile.in | sed " s/@_VERSION_@/$version/ @@ -43,6 +43,23 @@ sed " # git.branch v${version} print "git.branch '$prefix'${version}" } else print +}' | awk -v modules="$modules" '{ + if($1=="@_MODULES_@"){ + var=$2 + split(modules,list); + for(mod in list){ + print "variant mod_"list[mod]" description {Enable "list[mod]" module} {" + print " set "var" ${"var"}+"list[mod] + print "}" + print "" + } + print "variant allmodules description {Enable all optional modules} {" + for(mod in list){ + print " set "var" ${"var"}+"list[mod] + } + print "}" + print "" + } else print }' > science/plumed/Portfile diff --git a/patches/gromacs-2016.config b/patches/gromacs-2016.3.config similarity index 95% rename from patches/gromacs-2016.config rename to patches/gromacs-2016.3.config index ef1f8956558db8698e979d0b134694468398dea9..4348d93fd2f9c9db2567ee332f7ba123c58b7abc 100644 --- a/patches/gromacs-2016.config +++ b/patches/gromacs-2016.3.config @@ -7,7 +7,6 @@ function plumed_preliminary_test(){ function plumed_patch_info(){ cat << EOF - PLUMED can be incorporated into gromacs using the standard patching procedure. Patching must be done in the gromacs root directory _before_ the cmake command is invoked. @@ -28,3 +27,7 @@ For more information on gromacs you should visit http://www.gromacs.org EOF } +plumed_before_patch(){ + plumed_patch_info +} + diff --git a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt b/patches/gromacs-2016.3.diff/src/gromacs/CMakeLists.txt similarity index 94% rename from patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt rename to patches/gromacs-2016.3.diff/src/gromacs/CMakeLists.txt index dfb7260dff9b42ff3f523c47e57fd639909f737e..c931a75ce30445f5bb0d71b8a7de5402c584c06c 100644 --- a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt +++ b/patches/gromacs-2016.3.diff/src/gromacs/CMakeLists.txt @@ -123,8 +123,12 @@ list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOU tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src) list(APPEND LIBGROMACS_SOURCES ${THREAD_MPI_SOURCES}) -list(APPEND LIBGROMACS_SOURCES ${TNG_SOURCES}) -tng_set_source_properties(WITH_ZLIB ${HAVE_ZLIB}) +if(GMX_USE_TNG) + list(APPEND LIBGROMACS_SOURCES ${TNG_SOURCES}) + if (NOT GMX_EXTERNAL_TNG) + tng_set_source_properties(WITH_ZLIB ${HAVE_ZLIB}) + endif() +endif() get_lmfit_properties(LMFIT_SOURCES LMFIT_LIBRARIES_TO_LINK LMFIT_INCLUDE_DIRECTORY LMFIT_INCLUDE_DIR_ORDER) include_directories(${LMFIT_INCLUDE_DIR_ORDER} SYSTEM "${LMFIT_INCLUDE_DIRECTORY}") @@ -168,15 +172,6 @@ check_cxx_compiler_flag(-Wno-unused-parameter HAS_NO_UNUSED_PARAMETER) if (HAS_NO_UNUSED_PARAMETER) set(_scanner_cpp_compiler_flags "${_scanner_cpp_compiler_flags} -Wno-unused-parameter") endif() -check_cxx_compiler_flag(-Wno-deprecated-register HAS_NO_DEPRECATED_REGISTER) -if (HAS_NO_DEPRECATED_REGISTER) - set(_scanner_cpp_compiler_flags "${_scanner_cpp_compiler_flags} -Wno-deprecated-register") -else() - check_cxx_compiler_flag(-Wno-deprecated HAS_NO_DEPRECATED) - if (HAS_NO_DEPRECATED) - set(_scanner_cpp_compiler_flags "${_scanner_cpp_compiler_flags} -Wno-deprecated") - endif() -endif() set_source_files_properties(selection/scanner.cpp PROPERTIES COMPILE_FLAGS "${_scanner_cpp_compiler_flags}") target_link_libraries(libgromacs ${PLUMED_LOAD}) diff --git a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt.preplumed b/patches/gromacs-2016.3.diff/src/gromacs/CMakeLists.txt.preplumed similarity index 94% rename from patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt.preplumed rename to patches/gromacs-2016.3.diff/src/gromacs/CMakeLists.txt.preplumed index fd321f1e1cbbe81b98e100baaeff7aabeebd6004..a42e624e1d6d6ac7711d909d84f0feaa7a5d0bc2 100644 --- a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt.preplumed +++ b/patches/gromacs-2016.3.diff/src/gromacs/CMakeLists.txt.preplumed @@ -121,8 +121,12 @@ list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOU tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src) list(APPEND LIBGROMACS_SOURCES ${THREAD_MPI_SOURCES}) -list(APPEND LIBGROMACS_SOURCES ${TNG_SOURCES}) -tng_set_source_properties(WITH_ZLIB ${HAVE_ZLIB}) +if(GMX_USE_TNG) + list(APPEND LIBGROMACS_SOURCES ${TNG_SOURCES}) + if (NOT GMX_EXTERNAL_TNG) + tng_set_source_properties(WITH_ZLIB ${HAVE_ZLIB}) + endif() +endif() get_lmfit_properties(LMFIT_SOURCES LMFIT_LIBRARIES_TO_LINK LMFIT_INCLUDE_DIRECTORY LMFIT_INCLUDE_DIR_ORDER) include_directories(${LMFIT_INCLUDE_DIR_ORDER} SYSTEM "${LMFIT_INCLUDE_DIRECTORY}") @@ -166,15 +170,6 @@ check_cxx_compiler_flag(-Wno-unused-parameter HAS_NO_UNUSED_PARAMETER) if (HAS_NO_UNUSED_PARAMETER) set(_scanner_cpp_compiler_flags "${_scanner_cpp_compiler_flags} -Wno-unused-parameter") endif() -check_cxx_compiler_flag(-Wno-deprecated-register HAS_NO_DEPRECATED_REGISTER) -if (HAS_NO_DEPRECATED_REGISTER) - set(_scanner_cpp_compiler_flags "${_scanner_cpp_compiler_flags} -Wno-deprecated-register") -else() - check_cxx_compiler_flag(-Wno-deprecated HAS_NO_DEPRECATED) - if (HAS_NO_DEPRECATED) - set(_scanner_cpp_compiler_flags "${_scanner_cpp_compiler_flags} -Wno-deprecated") - endif() -endif() set_source_files_properties(selection/scanner.cpp PROPERTIES COMPILE_FLAGS "${_scanner_cpp_compiler_flags}") target_link_libraries(libgromacs diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp b/patches/gromacs-2016.3.diff/src/gromacs/mdlib/force.cpp similarity index 99% rename from patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp rename to patches/gromacs-2016.3.diff/src/gromacs/mdlib/force.cpp index 3bee45971a7e763451ebb77a43f40c0c2f2cb3eb..fef6c62d12f35194d7bcbdfcc9936d300201af04 100644 --- a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp +++ b/patches/gromacs-2016.3.diff/src/gromacs/mdlib/force.cpp @@ -366,7 +366,7 @@ void do_force_lowlevel(t_forcerec *fr, t_inputrec *ir, TRUE, box); } - do_force_listed(wcycle, box, ir->fepvals, cr->ms, + do_force_listed(wcycle, box, ir->fepvals, cr, idef, (const rvec *) x, hist, f, fr, &pbc, graph, enerd, nrnb, lambda, md, fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, @@ -456,8 +456,7 @@ void do_force_lowlevel(t_forcerec *fr, t_inputrec *ir, * exclusion forces) are calculated, so we can store * the forces in the normal, single fr->f_novirsum array. */ - ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1], - cr, t, fr, + ewald_LRcorrection(md->homenr, cr, nthreads, t, fr, md->chargeA, md->chargeB, md->sqrt_c6A, md->sqrt_c6B, md->sigmaA, md->sigmaB, diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp.preplumed b/patches/gromacs-2016.3.diff/src/gromacs/mdlib/force.cpp.preplumed similarity index 99% rename from patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp.preplumed rename to patches/gromacs-2016.3.diff/src/gromacs/mdlib/force.cpp.preplumed index 107e00a8e7b3393ec0eaf42a07f584d29c6ea4eb..fa592e1993b0a7736fe2c524975858c6f2c0bf29 100644 --- a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp.preplumed +++ b/patches/gromacs-2016.3.diff/src/gromacs/mdlib/force.cpp.preplumed @@ -359,7 +359,7 @@ void do_force_lowlevel(t_forcerec *fr, t_inputrec *ir, TRUE, box); } - do_force_listed(wcycle, box, ir->fepvals, cr->ms, + do_force_listed(wcycle, box, ir->fepvals, cr, idef, (const rvec *) x, hist, f, fr, &pbc, graph, enerd, nrnb, lambda, md, fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, @@ -449,8 +449,7 @@ void do_force_lowlevel(t_forcerec *fr, t_inputrec *ir, * exclusion forces) are calculated, so we can store * the forces in the normal, single fr->f_novirsum array. */ - ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1], - cr, t, fr, + ewald_LRcorrection(md->homenr, cr, nthreads, t, fr, md->chargeA, md->chargeB, md->sqrt_c6A, md->sqrt_c6B, md->sigmaA, md->sigmaB, diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp b/patches/gromacs-2016.3.diff/src/gromacs/mdlib/minimize.cpp similarity index 99% rename from patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp rename to patches/gromacs-2016.3.diff/src/gromacs/mdlib/minimize.cpp index 6282d144cb36d7f660aa4b952ed25a3757e0c24f..958da4376095debb372aec512e3183539a9a54e4 100644 --- a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp +++ b/patches/gromacs-2016.3.diff/src/gromacs/mdlib/minimize.cpp @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by + * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -408,8 +408,6 @@ void init_em(FILE *fplog, const char *title, *top = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO); - forcerec_set_excl_load(fr, *top); - setup_bonded_threading(fr, &(*top)->idef); if (ir->ePBC != epbcNONE && !fr->bMolPBC) @@ -422,7 +420,6 @@ void init_em(FILE *fplog, const char *title, } atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms); - update_mdatoms(mdatoms, state_global->lambda[efptFEP]); if (vsite) { @@ -430,6 +427,8 @@ void init_em(FILE *fplog, const char *title, } } + update_mdatoms(mdatoms, state_global->lambda[efptMASS]); + if (constr) { if (ir->eConstrAlg == econtSHAKE && @@ -626,9 +625,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, { t_state *s1, *s2; - int i; int start, end; - rvec *x1, *x2; real dvdl_constr; int nthreads gmx_unused; @@ -661,7 +658,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, s2->natoms = s1->natoms; copy_mat(s1->box, s2->box); /* Copy free energy state */ - for (i = 0; i < efptNR; i++) + for (int i = 0; i < efptNR; i++) { s2->lambda[i] = s1->lambda[i]; } @@ -670,18 +667,16 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, start = 0; end = md->homenr; - x1 = s1->x; - x2 = s2->x; - // cppcheck-suppress unreadVariable nthreads = gmx_omp_nthreads_get(emntUpdate); #pragma omp parallel num_threads(nthreads) { - int gf, i, m; + rvec *x1 = s1->x; + rvec *x2 = s2->x; - gf = 0; + int gf = 0; #pragma omp for schedule(static) nowait - for (i = start; i < end; i++) + for (int i = start; i < end; i++) { try { @@ -689,7 +684,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, { gf = md->cFREEZE[i]; } - for (m = 0; m < DIM; m++) + for (int m = 0; m < DIM; m++) { if (ir->opts.nFreeze[gf][m]) { @@ -707,13 +702,13 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, if (s2->flags & (1<<estCGP)) { /* Copy the CG p vector */ - x1 = s1->cg_p; - x2 = s2->cg_p; + rvec *p1 = s1->cg_p; + rvec *p2 = s2->cg_p; #pragma omp for schedule(static) nowait - for (i = start; i < end; i++) + for (int i = start; i < end; i++) { // Trivial OpenMP block that does not throw - copy_rvec(x1[i], x2[i]); + copy_rvec(p1[i], p2[i]); } } @@ -736,7 +731,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, } s2->ncg_gl = s1->ncg_gl; #pragma omp for schedule(static) nowait - for (i = 0; i < s2->ncg_gl; i++) + for (int i = 0; i < s2->ncg_gl; i++) { s2->cg_gl[i] = s1->cg_gl[i]; } diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp.preplumed b/patches/gromacs-2016.3.diff/src/gromacs/mdlib/minimize.cpp.preplumed similarity index 99% rename from patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp.preplumed rename to patches/gromacs-2016.3.diff/src/gromacs/mdlib/minimize.cpp.preplumed index 3890e24e3734a167e3e6c9efab91a204945dcbc1..dd00b95f1beee1b82c5140610a0a21e017c4cabd 100644 --- a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp.preplumed +++ b/patches/gromacs-2016.3.diff/src/gromacs/mdlib/minimize.cpp.preplumed @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by + * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -401,8 +401,6 @@ void init_em(FILE *fplog, const char *title, *top = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO); - forcerec_set_excl_load(fr, *top); - setup_bonded_threading(fr, &(*top)->idef); if (ir->ePBC != epbcNONE && !fr->bMolPBC) @@ -415,7 +413,6 @@ void init_em(FILE *fplog, const char *title, } atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms); - update_mdatoms(mdatoms, state_global->lambda[efptFEP]); if (vsite) { @@ -423,6 +420,8 @@ void init_em(FILE *fplog, const char *title, } } + update_mdatoms(mdatoms, state_global->lambda[efptMASS]); + if (constr) { if (ir->eConstrAlg == econtSHAKE && @@ -582,9 +581,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, { t_state *s1, *s2; - int i; int start, end; - rvec *x1, *x2; real dvdl_constr; int nthreads gmx_unused; @@ -617,7 +614,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, s2->natoms = s1->natoms; copy_mat(s1->box, s2->box); /* Copy free energy state */ - for (i = 0; i < efptNR; i++) + for (int i = 0; i < efptNR; i++) { s2->lambda[i] = s1->lambda[i]; } @@ -626,18 +623,16 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, start = 0; end = md->homenr; - x1 = s1->x; - x2 = s2->x; - // cppcheck-suppress unreadVariable nthreads = gmx_omp_nthreads_get(emntUpdate); #pragma omp parallel num_threads(nthreads) { - int gf, i, m; + rvec *x1 = s1->x; + rvec *x2 = s2->x; - gf = 0; + int gf = 0; #pragma omp for schedule(static) nowait - for (i = start; i < end; i++) + for (int i = start; i < end; i++) { try { @@ -645,7 +640,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, { gf = md->cFREEZE[i]; } - for (m = 0; m < DIM; m++) + for (int m = 0; m < DIM; m++) { if (ir->opts.nFreeze[gf][m]) { @@ -663,13 +658,13 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, if (s2->flags & (1<<estCGP)) { /* Copy the CG p vector */ - x1 = s1->cg_p; - x2 = s2->cg_p; + rvec *p1 = s1->cg_p; + rvec *p2 = s2->cg_p; #pragma omp for schedule(static) nowait - for (i = start; i < end; i++) + for (int i = start; i < end; i++) { // Trivial OpenMP block that does not throw - copy_rvec(x1[i], x2[i]); + copy_rvec(p1[i], p2[i]); } } @@ -692,7 +687,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md, } s2->ncg_gl = s1->ncg_gl; #pragma omp for schedule(static) nowait - for (i = 0; i < s2->ncg_gl; i++) + for (int i = 0; i < s2->ncg_gl; i++) { s2->cg_gl[i] = s1->cg_gl[i]; } diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp b/patches/gromacs-2016.3.diff/src/programs/mdrun/md.cpp similarity index 98% rename from patches/gromacs-2016.diff/src/programs/mdrun/md.cpp rename to patches/gromacs-2016.3.diff/src/programs/mdrun/md.cpp index 90633b424718f87debe8c579617e2cdc04c70a88..548037cebfd9a8f057d5fec95f61a7fe1a85e693 100644 --- a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp +++ b/patches/gromacs-2016.3.diff/src/programs/mdrun/md.cpp @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2011,2012,2013,2014,2015,2016, by the GROMACS development team, led by + * Copyright (c) 2011,2012,2013,2014,2015,2016,2017, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -434,8 +434,6 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], { top = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO); - forcerec_set_excl_load(fr, top); - state = serial_init_local_state(state_global); atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms); @@ -1298,8 +1296,15 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */ trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2); - copy_mat(shake_vir, state->svir_prev); - copy_mat(force_vir, state->fvir_prev); + /* TODO This is only needed when we're about to write + * a checkpoint, because we use it after the restart + * (in a kludge?). But what should we be doing if + * startingFromCheckpoint or bInitStep are true? */ + if (inputrecNptTrotter(ir) || inputrecNphTrotter(ir)) + { + copy_mat(shake_vir, state->svir_prev); + copy_mat(force_vir, state->fvir_prev); + } if (inputrecNvtTrotter(ir) && ir->eI == eiVV) { /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */ @@ -1377,7 +1382,7 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], bIMDstep = do_IMD(ir->bIMD, step, cr, bNS, state->box, state->x, ir, t, wcycle); /* kludge -- virial is lost with restart for MTTK NPT control. Must reload (saved earlier). */ - if (startingFromCheckpoint && bTrotter) + if (startingFromCheckpoint && (inputrecNptTrotter(ir) || inputrecNphTrotter(ir))) { copy_mat(state->svir_prev, shake_vir); copy_mat(state->fvir_prev, force_vir); @@ -1944,6 +1949,12 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], IMD_finalize(ir->bIMD, ir->imd); walltime_accounting_set_nsteps_done(walltime_accounting, step_rel); + if (step_rel >= wcycle_get_reset_counters(wcycle) && + signals[eglsRESETCOUNTERS].set == 0 && + !bResetCountersHalfMaxH) + { + walltime_accounting_set_valid_finish(walltime_accounting); + } return 0; } diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp.preplumed b/patches/gromacs-2016.3.diff/src/programs/mdrun/md.cpp.preplumed similarity index 98% rename from patches/gromacs-2016.diff/src/programs/mdrun/md.cpp.preplumed rename to patches/gromacs-2016.3.diff/src/programs/mdrun/md.cpp.preplumed index 2a49aba4a37b3d20df5bb7b49f472fbf1f96000c..8cf13863611a9927aea73f5f5e7d6303901a20da 100644 --- a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp.preplumed +++ b/patches/gromacs-2016.3.diff/src/programs/mdrun/md.cpp.preplumed @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2011,2012,2013,2014,2015,2016, by the GROMACS development team, led by + * Copyright (c) 2011,2012,2013,2014,2015,2016,2017, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -421,8 +421,6 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], { top = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO); - forcerec_set_excl_load(fr, top); - state = serial_init_local_state(state_global); atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms); @@ -1195,8 +1193,15 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */ trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2); - copy_mat(shake_vir, state->svir_prev); - copy_mat(force_vir, state->fvir_prev); + /* TODO This is only needed when we're about to write + * a checkpoint, because we use it after the restart + * (in a kludge?). But what should we be doing if + * startingFromCheckpoint or bInitStep are true? */ + if (inputrecNptTrotter(ir) || inputrecNphTrotter(ir)) + { + copy_mat(shake_vir, state->svir_prev); + copy_mat(force_vir, state->fvir_prev); + } if (inputrecNvtTrotter(ir) && ir->eI == eiVV) { /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */ @@ -1274,7 +1279,7 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], bIMDstep = do_IMD(ir->bIMD, step, cr, bNS, state->box, state->x, ir, t, wcycle); /* kludge -- virial is lost with restart for MTTK NPT control. Must reload (saved earlier). */ - if (startingFromCheckpoint && bTrotter) + if (startingFromCheckpoint && (inputrecNptTrotter(ir) || inputrecNphTrotter(ir))) { copy_mat(state->svir_prev, shake_vir); copy_mat(state->fvir_prev, force_vir); @@ -1841,6 +1846,12 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], IMD_finalize(ir->bIMD, ir->imd); walltime_accounting_set_nsteps_done(walltime_accounting, step_rel); + if (step_rel >= wcycle_get_reset_counters(wcycle) && + signals[eglsRESETCOUNTERS].set == 0 && + !bResetCountersHalfMaxH) + { + walltime_accounting_set_valid_finish(walltime_accounting); + } return 0; } diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp b/patches/gromacs-2016.3.diff/src/programs/mdrun/mdrun.cpp similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp rename to patches/gromacs-2016.3.diff/src/programs/mdrun/mdrun.cpp diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp.preplumed b/patches/gromacs-2016.3.diff/src/programs/mdrun/mdrun.cpp.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp.preplumed rename to patches/gromacs-2016.3.diff/src/programs/mdrun/mdrun.cpp.preplumed diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp b/patches/gromacs-2016.3.diff/src/programs/mdrun/repl_ex.cpp similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp rename to patches/gromacs-2016.3.diff/src/programs/mdrun/repl_ex.cpp diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp.preplumed b/patches/gromacs-2016.3.diff/src/programs/mdrun/repl_ex.cpp.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp.preplumed rename to patches/gromacs-2016.3.diff/src/programs/mdrun/repl_ex.cpp.preplumed diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp b/patches/gromacs-2016.3.diff/src/programs/mdrun/runner.cpp similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp rename to patches/gromacs-2016.3.diff/src/programs/mdrun/runner.cpp diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp.preplumed b/patches/gromacs-2016.3.diff/src/programs/mdrun/runner.cpp.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp.preplumed rename to patches/gromacs-2016.3.diff/src/programs/mdrun/runner.cpp.preplumed diff --git a/patches/lammps-6Apr13/fix_plumed.cpp b/patches/lammps-6Apr13/fix_plumed.cpp index d91009aedaca9d6d60d892fbdacdf6bbd0a91e3a..91afd367b1f4cbaa03c3733cb04500f7430e2bc4 100644 --- a/patches/lammps-6Apr13/fix_plumed.cpp +++ b/patches/lammps-6Apr13/fix_plumed.cpp @@ -101,14 +101,20 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : for(int i=3;i<narg;++i){ if(!strcmp(arg[i],"outfile")) next=1; else if(next==1){ - // Each replica writes an independent log file - // with suffix equal to the replica id - char str_num[32], *logFile; - sprintf(str_num,".%d",universe->iworld); - logFile=arg[i]; - strcat(logFile,str_num); - p->cmd("setLogFile",logFile); - next=0; + if(universe->existflag == 1){ + // Each replica writes an independent log file + // with suffix equal to the replica id + char str_num[32], logFile[1024]; + sprintf(str_num,".%d",universe->iworld); + strncpy(logFile,arg[i],1024-32); + strcat(logFile,str_num); + p->cmd("setLogFile",logFile); + next=0; + } else { + // partition option not used + p->cmd("setLogFile",arg[i]); + next=0; + } } else if(!strcmp(arg[i],"plumedfile"))next=2; else if(next==2){ diff --git a/regtest/adjmat/rt-dfg-wcsurf/plumed.dat b/regtest/adjmat/rt-dfg-wcsurf/plumed.dat index 0a49f34ea8079280bb1fefd64cad29d38d0e0d26..37f124bc53f8d4ba09271241e955fcacb06e7175 100644 --- a/regtest/adjmat/rt-dfg-wcsurf/plumed.dat +++ b/regtest/adjmat/rt-dfg-wcsurf/plumed.dat @@ -5,7 +5,7 @@ cf: MFILTER_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM # Build a contact matrix mat: CONTACT_MATRIX ATOMS=cf SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0} # Find largest cluster -dfs: DFSCLUSTERING MATRIX=mat +dfs: DFSCLUSTERING MATRIX=mat LOWMEM clust1: CLUSTER_PROPERTIES CLUSTERS=dfs CLUSTER=1 nat: CLUSTER_NATOMS CLUSTERS=dfs CLUSTER=1 diff --git a/regtest/basic/rt-ermsd/der.reference b/regtest/basic/rt-ermsd/der.reference index 225499d8b17d8819e14e6844a4f1fdbbb13eb98a..6bca2b0cb3a2c52d2020af574c2778b1d8aac2ba 100644 --- a/regtest/basic/rt-ermsd/der.reference +++ b/regtest/basic/rt-ermsd/der.reference @@ -1,65449 +1,65449 @@ #! FIELDS time parameter e e2 - 0.000000 0 -0.00007 -0.17733 - 0.000000 1 -0.00006 -0.15306 - 0.000000 2 -0.00002 -0.00728 - 0.000000 3 -0.00001 -0.01866 - 0.000000 4 -0.00001 -0.04916 - 0.000000 5 -0.00000 -0.00123 - 0.000000 6 0.00003 0.09317 - 0.000000 7 0.00001 0.02402 - 0.000000 8 -0.00000 -0.00870 - 0.000000 9 -0.00013 -0.27057 - 0.000000 10 -0.00008 -0.11397 - 0.000000 11 0.00008 0.15413 - 0.000000 12 -0.00009 0.04641 - 0.000000 13 -0.00001 0.06632 - 0.000000 14 -0.00006 -0.04297 - 0.000000 15 0.00015 0.19428 - 0.000000 16 0.00007 0.11243 - 0.000000 17 -0.00007 -0.04827 - 0.000000 18 0.00006 0.16289 - 0.000000 19 0.00004 0.08093 - 0.000000 20 -0.00003 -0.00922 - 0.000000 21 0.00003 0.00959 - 0.000000 22 0.00003 0.02323 - 0.000000 23 -0.00003 -0.01262 - 0.000000 24 -0.00006 -0.09521 - 0.000000 25 -0.00001 -0.01800 - 0.000000 26 -0.00003 -0.01272 - 0.000000 27 -0.00032 -0.20658 - 0.000000 28 -0.00019 -0.08782 - 0.000000 29 0.00004 0.01883 - 0.000000 30 -0.00027 0.07287 - 0.000000 31 -0.00005 0.03835 - 0.000000 32 -0.00001 -0.01201 - 0.000000 33 0.00047 0.18915 - 0.000000 34 0.00019 0.07671 - 0.000000 35 -0.00005 -0.01795 - 0.000000 36 0.00039 0.00000 - 0.000000 37 0.00017 0.00000 - 0.000000 38 -0.00004 0.00000 - 0.000000 39 0.00028 0.00000 - 0.000000 40 0.00006 0.00000 - 0.000000 41 -0.00003 0.00000 - 0.000000 42 -0.00038 0.00000 - 0.000000 43 -0.00013 0.00000 - 0.000000 44 0.00004 0.00000 - 0.000000 45 0.00045 0.00000 - 0.000000 46 0.00012 0.00000 - 0.000000 47 -0.00008 0.00000 - 0.000000 48 0.00036 0.00000 - 0.000000 49 -0.00000 0.00000 - 0.000000 50 -0.00012 0.00000 - 0.000000 51 -0.00070 0.00000 - 0.000000 52 -0.00028 0.00000 - 0.000000 53 0.00013 0.00000 - 0.000000 54 -0.00005 0.00000 - 0.000000 55 0.00000 0.00000 - 0.000000 56 -0.00003 0.00000 - 0.000000 57 -0.00007 0.00000 - 0.000000 58 0.00001 0.00000 - 0.000000 59 0.00004 0.00000 - 0.000000 60 -0.00006 0.00000 - 0.000000 61 0.00002 0.00000 - 0.000000 62 0.00004 0.00000 - 0.000000 63 0.00056 0.00000 - 0.000000 64 0.00009 0.00000 - 0.000000 65 -0.00032 0.00000 - 0.000000 66 0.00027 0.00000 - 0.000000 67 0.00006 0.00000 - 0.000000 68 -0.00006 0.00000 - 0.000000 69 -0.00049 0.00000 - 0.000000 70 -0.00008 0.00000 - 0.000000 71 0.00023 0.00000 - 0.000000 72 0.00031 0.00000 - 0.000000 73 -0.00004 0.00000 - 0.000000 74 0.00005 0.00000 - 0.000000 75 -0.00006 0.00000 - 0.000000 76 -0.00001 0.00000 - 0.000000 77 -0.00007 0.00000 - 0.000000 78 -0.00017 0.00000 - 0.000000 79 -0.00008 0.00000 - 0.000000 80 -0.00001 0.00000 - 0.000000 81 0.00037 0.00000 - 0.000000 82 -0.00012 0.00000 - 0.000000 83 -0.00013 0.00000 - 0.000000 84 0.00009 0.00000 - 0.000000 85 0.00003 0.00000 - 0.000000 86 0.00006 0.00000 - 0.000000 87 -0.00029 0.00000 - 0.000000 88 -0.00001 0.00000 - 0.000000 89 0.00012 0.00000 - 0.000000 90 0.00040 0.00000 - 0.000000 91 -0.00017 0.00000 - 0.000000 92 -0.00018 0.00000 - 0.000000 93 -0.00065 0.00000 - 0.000000 94 0.00006 0.00000 - 0.000000 95 0.00037 0.00000 - 0.000000 96 0.00022 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632 -0.006 0.000 + 100.000000 633 0.016 0.000 + 100.000000 634 0.012 0.000 + 100.000000 635 -0.004 0.000 + 100.000000 636 0.006 0.000 + 100.000000 637 0.003 0.000 + 100.000000 638 -0.007 0.000 + 100.000000 639 0.130 0.119 + 100.000000 640 0.093 0.040 + 100.000000 641 -0.010 0.043 + 100.000000 642 0.093 0.040 + 100.000000 643 0.147 0.053 + 100.000000 644 0.005 0.039 + 100.000000 645 -0.010 0.043 + 100.000000 646 0.005 0.039 + 100.000000 647 0.214 0.031 diff --git a/regtest/basic/rt-ermsd/plumed.dat b/regtest/basic/rt-ermsd/plumed.dat index 6d25627ed080628b6af5c143b4b70988ee673e5c..d6fca65150b2a6cfbe749d0fb907ce839e0f022c 100644 --- a/regtest/basic/rt-ermsd/plumed.dat +++ b/regtest/basic/rt-ermsd/plumed.dat @@ -4,7 +4,7 @@ e: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@l e2: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@lcs-10,@lcs-11,@lcs-12,@lcs-13,@lcs-14,@lcs-15,@lcs-16,@lcs-17,@lcs-18,@lcs-19,@lcs-20,@lcs-21,@lcs-22,@lcs-23,@lcs-24,@lcs-25,@lcs-26,@lcs-27,@lcs-28,@lcs-29,@lcs-30,@lcs-31,@lcs-32,@lcs-33,@lcs-34,@lcs-35,@lcs-36,@lcs-37,@lcs-38,@lcs-39,@lcs-40,@lcs-41,@lcs-42,@lcs-43,@lcs-44,@lcs-45,@lcs-46,@lcs-47,@lcs-48,@lcs-49,@lcs-50,@lcs-51,@lcs-52,@lcs-53,@lcs-54,@lcs-55,@lcs-56,@lcs-57,@lcs-58,@lcs-59,@lcs-60,@lcs-61,@lcs-62,@lcs-63,@lcs-64,@lcs-65,@lcs-66,@lcs-67,@lcs-68,@lcs-69,@lcs-70,@lcs-71 REFERENCE=ref.pdb PAIRS=1,2,1,3,1,4,2,3,2,4,3,4 -DUMPDERIVATIVES ARG=e,e2 FILE=der FMT=%9.5f +DUMPDERIVATIVES ARG=e,e2 FILE=der FMT=%9.3f PRINT ARG=e,e2 FILE=colvar FMT=%9.5f diff --git a/regtest/basic/rt-hrex-0/out.reference b/regtest/basic/rt-hrex-0/out.reference index f790f4166f8f2896df5d7baba04f767753395dff..986db7d35620d38c8b0cd1323235c69c6dbf5396 100644 --- a/regtest/basic/rt-hrex-0/out.reference +++ b/regtest/basic/rt-hrex-0/out.reference @@ -35,144 +35,144 @@ [ atomtypes ] ; name at.num mass charge ptype sigma epsilon Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00 -Br_ Br 79.90 0.0000 A 0.00000e+00 0 ; scaled +Br_ Br 79.90 0.0000 A 0 0 ; scaled C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -C_ C 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +C_ C 12.01 0.0000 A 0.339967 0.179912 ; scaled CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CA_ CA 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CA_ CA 12.01 0.0000 A 0.339967 0.179912 ; scaled CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CB_ CB 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CB_ CB 12.01 0.0000 A 0.339967 0.179912 ; scaled CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CC_ CC 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CC_ CC 12.01 0.0000 A 0.339967 0.179912 ; scaled CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CK_ CK 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CK_ CK 12.01 0.0000 A 0.339967 0.179912 ; scaled CM 6 12.01 0.0000 A 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0.0000 A 0 0 ; scaled HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02 -HP_ HP 1.008 0.0000 A 1.95998e-01 0.0328444 ; scaled +HP_ HP 1.008 0.0000 A 0.195998 0.0328444 ; scaled I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00 -I_ I 126.9 0.0000 A 4.18722e-01 0.8368 ; scaled +I_ I 126.9 0.0000 A 0.418722 0.8368 ; scaled Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01 -Cl_ Cl 35.45 0.0000 A 4.40104e-01 0.2092 ; scaled +Cl_ Cl 35.45 0.0000 A 0.440104 0.2092 ; scaled Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02 -Na_ Na 22.99 0.0000 A 3.32840e-01 0.00579485 ; scaled +Na_ Na 22.99 0.0000 A 0.33284 0.00579485 ; scaled IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01 -IB_ IB 131.0 0.0000 A 8.90899e-01 0.2092 ; scaled +IB_ IB 131.0 0.0000 A 0.890899 0.2092 ; scaled MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00 -MG_ MG 24.305 0.0000 A 1.41225e-01 1.87171 ; scaled +MG_ MG 24.305 0.0000 A 0.141225 1.87171 ; scaled N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N_ N 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N_ N 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0.0000 A 0.295992 0.43932 ; scaled OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 -OW_ OW 16.00 0.0000 A 3.15061e-01 0.318193 ; scaled +OW_ OW 16.00 0.0000 A 0.315061 0.318193 ; scaled OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01 -OH_ OH 16.00 0.0000 A 3.06647e-01 0.440157 ; scaled +OH_ OH 16.00 0.0000 A 0.306647 0.440157 ; scaled OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01 -OS_ OS 16.00 0.0000 A 3.00001e-01 0.35564 ; scaled +OS_ OS 16.00 0.0000 A 0.300001 0.35564 ; scaled O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 -O2_ O2 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled +O2_ O2 16.00 0.0000 A 0.295992 0.43932 ; scaled P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01 -P_ P 30.97 0.0000 A 3.74177e-01 0.4184 ; scaled +P_ P 30.97 0.0000 A 0.374177 0.4184 ; scaled S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 -S_ S 32.06 0.0000 A 3.56359e-01 0.523 ; scaled +S_ S 32.06 0.0000 A 0.356359 0.523 ; scaled SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 -SH_ SH 32.06 0.0000 A 3.56359e-01 0.523 ; scaled +SH_ SH 32.06 0.0000 A 0.356359 0.523 ; scaled CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01 -CU_ CU 63.55 0.0000 A 3.39967e-01 0.179912 ; scaled +CU_ CU 63.55 0.0000 A 0.339967 0.179912 ; scaled FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00 -FE_ FE 55.00 0.0000 A 0.00000e+00 0 ; scaled +FE_ FE 55.00 0.0000 A 0 0 ; scaled K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03 -K_ K 39.10 0.0000 A 4.73602e-01 0.000686175 ; scaled +K_ K 39.10 0.0000 A 0.473602 0.000686175 ; scaled Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04 -Rb_ Rb 85.47 0.0000 A 5.26699e-01 0.00035564 ; scaled +Rb_ Rb 85.47 0.0000 A 0.526699 0.00035564 ; scaled Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04 -Cs_ Cs 132.91 0.0000 A 6.04920e-01 0.000168615 ; scaled +Cs_ Cs 132.91 0.0000 A 0.60492 0.000168615 ; scaled ; spc water - use only with spc.itp & settles OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01 -OW_spc_ OW_spc 15.9994 0.0000 A 3.16557e-01 0.325315 ; scaled +OW_spc_ OW_spc 15.9994 0.0000 A 0.316557 0.325315 ; scaled HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 -HW_spc_ HW_spc 1.0080 0.0000 A 0.00000e+00 0 ; scaled +HW_spc_ HW_spc 1.0080 0.0000 A 0 0 ; scaled Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02 -Li_ Li 6.94 0.0000 A 2.02590e-01 0.0382836 ; scaled +Li_ Li 6.94 0.0000 A 0.20259 0.0382836 ; scaled Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02 -Zn_ Zn 65.4 0.0000 A 1.95998e-01 0.02615 ; scaled +Zn_ Zn 65.4 0.0000 A 0.195998 0.02615 ; scaled ;tip4p-EW HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0 0 ; scaled OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01 -OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 3.16435e-01 0.340473 ; scaled +OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 0.316435 0.340473 ; scaled ; tip4p HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip4p_ HW_tip4p 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip4p_ HW_tip4p 1.008 0.0000 A 0 0 ; scaled OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01 -OW_tip4p_ OW_tip4p 16.00 0.0000 A 3.15365e-01 0.32426 ; scaled +OW_tip4p_ OW_tip4p 16.00 0.0000 A 0.315365 0.32426 ; scaled ;tip5p HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip5p_ HW_tip5p 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip5p_ HW_tip5p 1.008 0.0000 A 0 0 ; scaled OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01 -OW_tip5p_ OW_tip5p 16.00 0.0000 A 3.12000e-01 0.33472 ; scaled +OW_tip5p_ OW_tip5p 16.00 0.0000 A 0.312 0.33472 ; scaled ; dummy defs ; MW=Dummy mass for tip4p/EW/5p water extra point charge MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MW_ MW 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MW_ MW 0.0000 0.0000 A 0 0 ; scaled ; Dummy masses for rigid CH3 and NH3 groups MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MCH3_ MCH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MCH3_ MCH3 0.0000 0.0000 A 0 0 ; scaled MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MNH3_ MNH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MNH3_ MNH3 0.0000 0.0000 A 0 0 ; scaled [ bondtypes ] ; i j func b0 kb C C 1 0.1525 259408.0 ; new99 diff --git a/regtest/basic/rt-hrex-1/out.reference b/regtest/basic/rt-hrex-1/out.reference index c3551be45a9e4481bea9c004e8e461811499046b..a271e7d27e310f8acc9f3114cd589d2a21a6fa7b 100644 --- a/regtest/basic/rt-hrex-1/out.reference +++ b/regtest/basic/rt-hrex-1/out.reference @@ -35,149 +35,149 @@ [ atomtypes ] ; name at.num mass charge ptype sigma epsilon Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00 -Br_ Br 79.90 0.0000 A 0.00000e+00 0 ; scaled +Br_ Br 79.90 0.0000 A 0 0 ; scaled C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -C_ C 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +C_ C 12.01 0.0000 A 0.339967 0.179912 ; scaled CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CA_ CA 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CA_ CA 12.01 0.0000 A 0.339967 0.179912 ; scaled CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CB_ CB 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CB_ CB 12.01 0.0000 A 0.339967 0.179912 ; scaled CC 6 12.01 0.0000 A 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14.01 0.0000 A 0.325 0.35564 ; scaled N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N*_ N* 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N*_ N* 14.01 0.0000 A 0.325 0.35564 ; scaled O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 -O_ O 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled +O_ O 16.00 0.0000 A 0.295992 0.43932 ; scaled OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 -OW_ OW 16.00 0.0000 A 3.15061e-01 0.318193 ; scaled +OW_ OW 16.00 0.0000 A 0.315061 0.318193 ; scaled OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01 -OH_ OH 16.00 0.0000 A 3.06647e-01 0.440157 ; scaled +OH_ OH 16.00 0.0000 A 0.306647 0.440157 ; scaled OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01 -OS_ OS 16.00 0.0000 A 3.00001e-01 0.35564 ; scaled +OS_ OS 16.00 0.0000 A 0.300001 0.35564 ; scaled O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 -O2_ O2 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled +O2_ O2 16.00 0.0000 A 0.295992 0.43932 ; scaled P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01 -P_ P 30.97 0.0000 A 3.74177e-01 0.4184 ; scaled +P_ P 30.97 0.0000 A 0.374177 0.4184 ; scaled S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 -S_ S 32.06 0.0000 A 3.56359e-01 0.523 ; scaled +S_ S 32.06 0.0000 A 0.356359 0.523 ; scaled SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 -SH_ SH 32.06 0.0000 A 3.56359e-01 0.523 ; scaled +SH_ SH 32.06 0.0000 A 0.356359 0.523 ; scaled CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01 -CU_ CU 63.55 0.0000 A 3.39967e-01 0.179912 ; scaled +CU_ CU 63.55 0.0000 A 0.339967 0.179912 ; scaled FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00 -FE_ FE 55.00 0.0000 A 0.00000e+00 0 ; scaled +FE_ FE 55.00 0.0000 A 0 0 ; scaled K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03 -K_ K 39.10 0.0000 A 4.73602e-01 0.000686175 ; scaled +K_ K 39.10 0.0000 A 0.473602 0.000686175 ; scaled Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04 -Rb_ Rb 85.47 0.0000 A 5.26699e-01 0.00035564 ; scaled +Rb_ Rb 85.47 0.0000 A 0.526699 0.00035564 ; scaled Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04 -Cs_ Cs 132.91 0.0000 A 6.04920e-01 0.000168615 ; scaled +Cs_ Cs 132.91 0.0000 A 0.60492 0.000168615 ; scaled ; spc water - use only with spc.itp & settles OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01 -OW_spc_ OW_spc 15.9994 0.0000 A 3.16557e-01 0.325315 ; scaled +OW_spc_ OW_spc 15.9994 0.0000 A 0.316557 0.325315 ; scaled HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 -HW_spc_ HW_spc 1.0080 0.0000 A 0.00000e+00 0 ; scaled +HW_spc_ HW_spc 1.0080 0.0000 A 0 0 ; scaled Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02 -Li_ Li 6.94 0.0000 A 2.02590e-01 0.0382836 ; scaled +Li_ Li 6.94 0.0000 A 0.20259 0.0382836 ; scaled Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02 -Zn_ Zn 65.4 0.0000 A 1.95998e-01 0.02615 ; scaled +Zn_ Zn 65.4 0.0000 A 0.195998 0.02615 ; scaled ;tip4p-EW HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0 0 ; scaled OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01 -OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 3.16435e-01 0.340473 ; scaled +OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 0.316435 0.340473 ; scaled ; tip4p HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip4p_ HW_tip4p 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip4p_ HW_tip4p 1.008 0.0000 A 0 0 ; scaled OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01 -OW_tip4p_ OW_tip4p 16.00 0.0000 A 3.15365e-01 0.32426 ; scaled +OW_tip4p_ OW_tip4p 16.00 0.0000 A 0.315365 0.32426 ; scaled ;tip5p HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip5p_ HW_tip5p 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip5p_ HW_tip5p 1.008 0.0000 A 0 0 ; scaled OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01 -OW_tip5p_ OW_tip5p 16.00 0.0000 A 3.12000e-01 0.33472 ; scaled +OW_tip5p_ OW_tip5p 16.00 0.0000 A 0.312 0.33472 ; scaled ; dummy defs ; MW=Dummy mass for tip4p/EW/5p water extra point charge MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MW_ MW 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MW_ MW 0.0000 0.0000 A 0 0 ; scaled ; Dummy masses for rigid CH3 and NH3 groups MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MCH3_ MCH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MCH3_ MCH3 0.0000 0.0000 A 0 0 ; scaled MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MNH3_ MNH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MNH3_ MNH3 0.0000 0.0000 A 0 0 ; scaled ; ; New atomtype for C5' in DNA/RNA (checked with conversion and is the same as CT) ; CI 6 12.01 0.0000 A 3.39967e-01 4.57730e-01 -CI_ CI 12.01 0.0000 A 3.39967e-01 0.228865 ; scaled +CI_ CI 12.01 0.0000 A 0.339967 0.228865 ; scaled [ bondtypes ] ; i j func b0 kb C C 1 0.1525 259408.0 ; new99 diff --git a/regtest/basic/rt-hrex-2/out.reference b/regtest/basic/rt-hrex-2/out.reference index d7ee8c025214fcd43b5b83b4323b56c174c6de70..0f468062cf7eba175a19224299530620843c57d9 100644 --- a/regtest/basic/rt-hrex-2/out.reference +++ b/regtest/basic/rt-hrex-2/out.reference @@ -39,1635 +39,1635 @@ ; full atom descriptions are available in ffoplsaa.atp ; name bond_type mass charge ptype sigma epsilon opls_001 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01 ; SIG -opls_001_ C 6 12.01100 0.500 A 3.75000e-01 0.21966 ; scaled +opls_001_ C 6 12.01100 0.500 A 0.375 0.21966 ; scaled opls_002 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01 ; SIG -opls_002_ O 8 15.99940 -0.500 A 2.96000e-01 0.43932 ; scaled +opls_002_ O 8 15.99940 -0.500 A 0.296 0.43932 ; scaled opls_003 N 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG -opls_003_ N 7 14.00670 -0.570 A 3.25000e-01 0.35564 ; scaled +opls_003_ N 7 14.00670 -0.570 A 0.325 0.35564 ; scaled opls_004 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00 -opls_004_ H 1 1.00800 0.370 A 0.00000e+00 0 ; scaled +opls_004_ H 1 1.00800 0.370 A 0 0 ; scaled opls_005 C2 6 14.02700 0.200 A 3.80000e-01 4.93712e-01 ; SIG -opls_005_ C2 6 14.02700 0.200 A 3.80000e-01 0.246856 ; scaled +opls_005_ C2 6 14.02700 0.200 A 0.38 0.246856 ; scaled opls_006 CH 6 13.01900 0.200 A 3.80000e-01 3.34720e-01 ; SIG -opls_006_ CH 6 13.01900 0.200 A 3.80000e-01 0.16736 ; scaled +opls_006_ CH 6 13.01900 0.200 A 0.38 0.16736 ; scaled opls_007 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG -opls_007_ C3 6 15.03500 0.000 A 3.91000e-01 0.33472 ; scaled +opls_007_ C3 6 15.03500 0.000 A 0.391 0.33472 ; scaled opls_008 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG -opls_008_ CH 6 13.01900 0.000 A 3.85000e-01 0.16736 ; scaled +opls_008_ CH 6 13.01900 0.000 A 0.385 0.16736 ; scaled opls_009 C2 7 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG -opls_009_ C2 7 14.02700 0.000 A 3.90500e-01 0.246856 ; scaled +opls_009_ C2 7 14.02700 0.000 A 0.3905 0.246856 ; scaled opls_010 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG -opls_010_ C3 6 15.03500 0.000 A 3.90500e-01 0.3661 ; scaled +opls_010_ C3 6 15.03500 0.000 A 0.3905 0.3661 ; scaled opls_011 CD 6 12.01100 0.000 A 3.75000e-01 4.60240e-01 ; SIG -opls_011_ CD 6 12.01100 0.000 A 3.75000e-01 0.23012 ; scaled +opls_011_ CD 6 12.01100 0.000 A 0.375 0.23012 ; scaled opls_012 N 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01 ; SIG -opls_012_ N 7 14.00670 -0.850 A 3.25000e-01 0.35564 ; scaled +opls_012_ N 7 14.00670 -0.850 A 0.325 0.35564 ; scaled opls_013 H 1 1.00800 0.425 A 0.00000e+00 0.00000e+00 -opls_013_ H 1 1.00800 0.425 A 0.00000e+00 0 ; scaled +opls_013_ H 1 1.00800 0.425 A 0 0 ; scaled opls_014 CH 6 13.01900 0.285 A 3.80000e-01 3.34720e-01 ; SIG -opls_014_ CH 6 13.01900 0.285 A 3.80000e-01 0.16736 ; scaled +opls_014_ CH 6 13.01900 0.285 A 0.38 0.16736 ; scaled opls_015 C2 6 14.02700 0.285 A 3.80000e-01 4.93712e-01 ; SIG -opls_015_ C2 6 14.02700 0.285 A 3.80000e-01 0.246856 ; scaled +opls_015_ C2 6 14.02700 0.285 A 0.38 0.246856 ; scaled opls_016 C2 6 14.02700 -0.100 A 3.90500e-01 4.93712e-01 ; SIG -opls_016_ C2 6 14.02700 -0.100 A 3.90500e-01 0.246856 ; scaled +opls_016_ C2 6 14.02700 -0.100 A 0.3905 0.246856 ; scaled opls_017 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 ; SIG -opls_017_ C 6 12.01100 0.700 A 3.75000e-01 0.21966 ; scaled +opls_017_ C 6 12.01100 0.700 A 0.375 0.21966 ; scaled opls_018 O2 8 15.99940 -0.800 A 2.96000e-01 8.78640e-01 ; SIG -opls_018_ O2 8 15.99940 -0.800 A 2.96000e-01 0.43932 ; scaled +opls_018_ O2 8 15.99940 -0.800 A 0.296 0.43932 ; scaled opls_019 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG -opls_019_ C2 6 14.02700 0.310 A 3.90500e-01 0.246856 ; scaled +opls_019_ C2 6 14.02700 0.310 A 0.3905 0.246856 ; scaled opls_020 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG -opls_020_ N3 7 14.00670 -0.300 A 3.25000e-01 0.35564 ; scaled +opls_020_ N3 7 14.00670 -0.300 A 0.325 0.35564 ; scaled opls_021 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00 -opls_021_ H3 1 1.00800 0.330 A 0.00000e+00 0 ; scaled +opls_021_ H3 1 1.00800 0.330 A 0 0 ; scaled opls_022 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG -opls_022_ C2 6 14.02700 0.265 A 3.90500e-01 0.246856 ; scaled +opls_022_ C2 6 14.02700 0.265 A 0.3905 0.246856 ; scaled opls_023 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG -opls_023_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled +opls_023_ OH 8 15.99940 -0.700 A 0.307 0.35564 ; scaled opls_024 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_024_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_024_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_025 CH 6 13.01900 0.265 A 3.85000e-01 3.34720e-01 ; SIG -opls_025_ CH 6 13.01900 0.265 A 3.85000e-01 0.16736 ; scaled +opls_025_ CH 6 13.01900 0.265 A 0.385 0.16736 ; scaled opls_026 C 6 12.01100 0.265 A 3.75000e-01 4.60240e-01 ; SIG -opls_026_ C 6 12.01100 0.265 A 3.75000e-01 0.23012 ; scaled +opls_026_ C 6 12.01100 0.265 A 0.375 0.23012 ; scaled opls_027 C2 6 14.02700 0.310 A 3.80000e-01 4.93712e-01 ; SIG -opls_027_ C2 6 14.02700 0.310 A 3.80000e-01 0.246856 ; scaled +opls_027_ C2 6 14.02700 0.310 A 0.38 0.246856 ; scaled opls_028 C2 6 14.02700 0.100 A 3.80000e-01 4.93712e-01 ; SIG -opls_028_ C2 6 14.02700 0.100 A 3.80000e-01 0.246856 ; scaled +opls_028_ C2 6 14.02700 0.100 A 0.38 0.246856 ; scaled opls_029 CH 6 13.01900 0.310 A 3.80000e-01 3.34720e-01 ; SIG -opls_029_ CH 6 13.01900 0.310 A 3.80000e-01 0.16736 ; scaled +opls_029_ CH 6 13.01900 0.310 A 0.38 0.16736 ; scaled opls_030 CH 6 13.01900 0.100 A 3.80000e-01 3.34720e-01 ; SIG -opls_030_ CH 6 13.01900 0.100 A 3.80000e-01 0.16736 ; scaled +opls_030_ CH 6 13.01900 0.100 A 0.38 0.16736 ; scaled opls_031 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG -opls_031_ C2 6 14.02700 0.180 A 3.90500e-01 0.246856 ; scaled +opls_031_ C2 6 14.02700 0.180 A 0.3905 0.246856 ; scaled opls_032 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG -opls_032_ SH 16 32.06000 -0.450 A 3.55000e-01 0.523 ; scaled +opls_032_ SH 16 32.06000 -0.450 A 0.355 0.523 ; scaled opls_033 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00 -opls_033_ HS 1 1.00800 0.270 A 0.00000e+00 0 ; scaled +opls_033_ HS 1 1.00800 0.270 A 0 0 ; scaled opls_034 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG -opls_034_ C2 6 14.02700 0.235 A 3.80000e-01 0.246856 ; scaled +opls_034_ C2 6 14.02700 0.235 A 0.38 0.246856 ; scaled opls_035 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG -opls_035_ S 16 32.06000 -0.470 A 3.55000e-01 0.523 ; scaled +opls_035_ S 16 32.06000 -0.470 A 0.355 0.523 ; scaled opls_036 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG -opls_036_ C3 6 15.03500 0.235 A 3.80000e-01 0.35564 ; scaled +opls_036_ C3 6 15.03500 0.235 A 0.38 0.35564 ; scaled opls_037 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG -opls_037_ C2 6 14.02700 0.300 A 3.80000e-01 0.246856 ; scaled +opls_037_ C2 6 14.02700 0.300 A 0.38 0.246856 ; scaled opls_038 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG -opls_038_ S 16 32.06000 -0.300 A 3.55000e-01 0.523 ; scaled +opls_038_ S 16 32.06000 -0.300 A 0.355 0.523 ; scaled opls_039 C3 6 15.03500 0.200 A 3.80000e-01 7.11280e-01 ; SIG -opls_039_ C3 6 15.03500 0.200 A 3.80000e-01 0.35564 ; scaled +opls_039_ C3 6 15.03500 0.200 A 0.38 0.35564 ; scaled opls_040 NA 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG -opls_040_ NA 7 14.00670 -0.570 A 3.25000e-01 0.35564 ; scaled +opls_040_ NA 7 14.00670 -0.570 A 0.325 0.35564 ; scaled opls_041 H 1 1.00800 0.420 A 0.00000e+00 0.00000e+00 -opls_041_ H 1 1.00800 0.420 A 0.00000e+00 0 ; scaled +opls_041_ H 1 1.00800 0.420 A 0 0 ; scaled opls_042 NB 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01 ; SIG -opls_042_ NB 7 14.00670 -0.490 A 3.25000e-01 0.35564 ; scaled +opls_042_ NB 7 14.00670 -0.490 A 0.325 0.35564 ; scaled opls_043 CP 6 12.01100 0.410 A 3.75000e-01 6.06680e-01 ; SIG -opls_043_ CP 6 12.01100 0.410 A 3.75000e-01 0.30334 ; scaled +opls_043_ CP 6 12.01100 0.410 A 0.375 0.30334 ; scaled opls_044 CF 6 12.01100 0.100 A 3.75000e-01 6.06680e-01 ; SIG -opls_044_ CF 6 12.01100 0.100 A 3.75000e-01 0.30334 ; scaled +opls_044_ CF 6 12.01100 0.100 A 0.375 0.30334 ; scaled opls_045 CC 6 12.01100 0.130 A 3.75000e-01 6.06680e-01 ; SIG -opls_045_ CC 6 12.01100 0.130 A 3.75000e-01 0.30334 ; scaled +opls_045_ CC 6 12.01100 0.130 A 0.375 0.30334 ; scaled opls_046 NA 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01 ; SIG -opls_046_ NA 7 14.00670 -0.540 A 3.25000e-01 0.35564 ; scaled +opls_046_ NA 7 14.00670 -0.540 A 0.325 0.35564 ; scaled opls_047 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00 -opls_047_ H 1 1.00800 0.460 A 0.00000e+00 0 ; scaled +opls_047_ H 1 1.00800 0.460 A 0 0 ; scaled opls_048 CP 6 12.01100 0.500 A 3.75000e-01 6.06680e-01 ; SIG -opls_048_ CP 6 12.01100 0.500 A 3.75000e-01 0.30334 ; scaled +opls_048_ CP 6 12.01100 0.500 A 0.375 0.30334 ; scaled opls_049 CG 6 12.01100 0.330 A 3.75000e-01 6.06680e-01 ; SIG -opls_049_ CG 6 12.01100 0.330 A 3.75000e-01 0.30334 ; scaled +opls_049_ CG 6 12.01100 0.330 A 0.375 0.30334 ; scaled opls_050 CB 6 12.01100 -0.055 A 3.75000e-01 6.06680e-01 ; SIG -opls_050_ CB 6 12.01100 -0.055 A 3.75000e-01 0.30334 ; scaled +opls_050_ CB 6 12.01100 -0.055 A 0.375 0.30334 ; scaled opls_051 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01 ; SIG -opls_051_ N2 7 14.00670 -0.800 A 3.25000e-01 0.35564 ; scaled +opls_051_ N2 7 14.00670 -0.800 A 0.325 0.35564 ; scaled opls_052 H3 1 1.00800 0.460 A 0.00000e+00 0.00000e+00 -opls_052_ H3 1 1.00800 0.460 A 0.00000e+00 0 ; scaled +opls_052_ H3 1 1.00800 0.460 A 0 0 ; scaled opls_053 CA 6 12.01100 0.640 A 2.25000e-01 2.09200e-01 ; SIG -opls_053_ CA 6 12.01100 0.640 A 2.25000e-01 0.1046 ; scaled +opls_053_ CA 6 12.01100 0.640 A 0.225 0.1046 ; scaled opls_054 N2 7 14.00670 -0.700 A 3.25000e-01 7.11280e-01 ; SIG -opls_054_ N2 7 14.00670 -0.700 A 3.25000e-01 0.35564 ; scaled +opls_054_ N2 7 14.00670 -0.700 A 0.325 0.35564 ; scaled opls_055 H3 1 1.00800 0.440 A 0.00000e+00 0.00000e+00 -opls_055_ H3 1 1.00800 0.440 A 0.00000e+00 0 ; scaled +opls_055_ H3 1 1.00800 0.440 A 0 0 ; scaled opls_056 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG -opls_056_ C2 6 14.02700 0.310 A 3.90500e-01 0.246856 ; scaled +opls_056_ C2 6 14.02700 0.310 A 0.3905 0.246856 ; scaled opls_057 C2 6 14.02700 0.070 A 3.90500e-01 4.93712e-01 ; SIG -opls_057_ C2 6 14.02700 0.070 A 3.90500e-01 0.246856 ; scaled +opls_057_ C2 6 14.02700 0.070 A 0.3905 0.246856 ; scaled opls_058 C 6 12.01100 0.550 A 3.75000e-01 4.39320e-01 ; SIG -opls_058_ C 6 12.01100 0.550 A 3.75000e-01 0.21966 ; scaled +opls_058_ C 6 12.01100 0.550 A 0.375 0.21966 ; scaled opls_059 O 8 15.99940 -0.450 A 2.96000e-01 8.78640e-01 ; SIG -opls_059_ O 8 15.99940 -0.450 A 2.96000e-01 0.43932 ; scaled +opls_059_ O 8 15.99940 -0.450 A 0.296 0.43932 ; scaled opls_060 CH 6 13.01900 0.250 A 3.80000e-01 3.34720e-01 ; SIG -opls_060_ CH 6 13.01900 0.250 A 3.80000e-01 0.16736 ; scaled +opls_060_ CH 6 13.01900 0.250 A 0.38 0.16736 ; scaled opls_061 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG -opls_061_ C2 6 14.02700 0.250 A 3.80000e-01 0.246856 ; scaled +opls_061_ C2 6 14.02700 0.250 A 0.38 0.246856 ; scaled opls_062 OS 8 15.99940 -0.400 A 3.00000e-01 7.11280e-01 ; SIG -opls_062_ OS 8 15.99940 -0.400 A 3.00000e-01 0.35564 ; scaled +opls_062_ OS 8 15.99940 -0.400 A 0.3 0.35564 ; scaled opls_063 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG -opls_063_ C3 6 15.03500 0.250 A 3.80000e-01 0.35564 ; scaled +opls_063_ C3 6 15.03500 0.250 A 0.38 0.35564 ; scaled opls_064 CT 6 12.01100 0.200 A 3.80000e-01 2.09200e-01 ; SIG -opls_064_ CT 6 12.01100 0.200 A 3.80000e-01 0.1046 ; scaled +opls_064_ CT 6 12.01100 0.200 A 0.38 0.1046 ; scaled opls_065 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG -opls_065_ C3 6 15.03500 0.000 A 3.96000e-01 0.30334 ; scaled +opls_065_ C3 6 15.03500 0.000 A 0.396 0.30334 ; scaled opls_066 C4 6 16.04300 0.000 A 3.73000e-01 1.23010e+00 ; SIG -opls_066_ C4 6 16.04300 0.000 A 3.73000e-01 0.61505 ; scaled +opls_066_ C4 6 16.04300 0.000 A 0.373 0.61505 ; scaled opls_067 C3 6 15.03500 0.000 A 3.77500e-01 8.66088e-01 ; SIG -opls_067_ C3 6 15.03500 0.000 A 3.77500e-01 0.433044 ; scaled +opls_067_ C3 6 15.03500 0.000 A 0.3775 0.433044 ; scaled opls_068 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG -opls_068_ C3 6 15.03500 0.000 A 3.90500e-01 0.3661 ; scaled +opls_068_ C3 6 15.03500 0.000 A 0.3905 0.3661 ; scaled opls_069 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG -opls_069_ C3 6 15.03500 0.000 A 3.91000e-01 0.33472 ; scaled +opls_069_ C3 6 15.03500 0.000 A 0.391 0.33472 ; scaled opls_070 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG -opls_070_ C3 6 15.03500 0.000 A 3.96000e-01 0.30334 ; scaled +opls_070_ C3 6 15.03500 0.000 A 0.396 0.30334 ; scaled opls_071 C2 6 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG -opls_071_ C2 6 14.02700 0.000 A 3.90500e-01 0.246856 ; scaled +opls_071_ C2 6 14.02700 0.000 A 0.3905 0.246856 ; scaled opls_072 C9 6 14.02700 0.000 A 3.85000e-01 5.85760e-01 ; SIG -opls_072_ C9 6 14.02700 0.000 A 3.85000e-01 0.29288 ; scaled +opls_072_ C9 6 14.02700 0.000 A 0.385 0.29288 ; scaled opls_073 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG -opls_073_ CH 6 13.01900 0.000 A 3.85000e-01 0.16736 ; scaled +opls_073_ CH 6 13.01900 0.000 A 0.385 0.16736 ; scaled opls_074 C8 6 13.01900 0.000 A 3.80000e-01 4.81160e-01 ; SIG -opls_074_ C8 6 13.01900 0.000 A 3.80000e-01 0.24058 ; scaled +opls_074_ C8 6 13.01900 0.000 A 0.38 0.24058 ; scaled opls_075 CD 6 13.01900 0.000 A 3.75000e-01 4.60240e-01 ; SIG -opls_075_ CD 6 13.01900 0.000 A 3.75000e-01 0.23012 ; scaled +opls_075_ CD 6 13.01900 0.000 A 0.375 0.23012 ; scaled opls_076 CT 6 12.01100 0.000 A 3.80000e-01 2.09200e-01 ; SIG -opls_076_ CT 6 12.01100 0.000 A 3.80000e-01 0.1046 ; scaled +opls_076_ CT 6 12.01100 0.000 A 0.38 0.1046 ; scaled opls_077 C7 6 12.01100 0.000 A 3.75000e-01 4.39320e-01 ; SIG -opls_077_ C7 6 12.01100 0.000 A 3.75000e-01 0.21966 ; scaled +opls_077_ C7 6 12.01100 0.000 A 0.375 0.21966 ; scaled opls_078 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG -opls_078_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled +opls_078_ OH 8 15.99940 -0.700 A 0.307 0.35564 ; scaled opls_079 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_079_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_079_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_080 C3 6 15.03500 0.265 A 3.77500e-01 8.66088e-01 ; SIG -opls_080_ C3 6 15.03500 0.265 A 3.77500e-01 0.433044 ; scaled +opls_080_ C3 6 15.03500 0.265 A 0.3775 0.433044 ; scaled opls_081 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG -opls_081_ C2 6 14.02700 0.265 A 3.90500e-01 0.246856 ; scaled +opls_081_ C2 6 14.02700 0.265 A 0.3905 0.246856 ; scaled opls_082 SH 16 32.06000 -0.470 A 3.70000e-01 1.04600e+00 ; SIG -opls_082_ SH 16 32.06000 -0.470 A 3.70000e-01 0.523 ; scaled +opls_082_ SH 16 32.06000 -0.470 A 0.37 0.523 ; scaled opls_083 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG -opls_083_ SH 16 32.06000 -0.450 A 3.55000e-01 0.523 ; scaled +opls_083_ SH 16 32.06000 -0.450 A 0.355 0.523 ; scaled opls_084 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG -opls_084_ S 16 32.06000 -0.470 A 3.55000e-01 0.523 ; scaled +opls_084_ S 16 32.06000 -0.470 A 0.355 0.523 ; scaled opls_085 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG -opls_085_ S 16 32.06000 -0.300 A 3.55000e-01 0.523 ; scaled +opls_085_ S 16 32.06000 -0.300 A 0.355 0.523 ; scaled opls_086 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00 -opls_086_ HS 1 1.00800 0.235 A 0.00000e+00 0 ; scaled +opls_086_ HS 1 1.00800 0.235 A 0 0 ; scaled opls_087 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00 -opls_087_ HS 1 1.00800 0.270 A 0.00000e+00 0 ; scaled +opls_087_ HS 1 1.00800 0.270 A 0 0 ; scaled opls_088 C3 6 15.03500 0.180 A 3.77500e-01 8.66088e-01 ; SIG -opls_088_ C3 6 15.03500 0.180 A 3.77500e-01 0.433044 ; scaled +opls_088_ C3 6 15.03500 0.180 A 0.3775 0.433044 ; scaled opls_089 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG -opls_089_ C2 6 14.02700 0.180 A 3.90500e-01 0.246856 ; scaled +opls_089_ C2 6 14.02700 0.180 A 0.3905 0.246856 ; scaled opls_090 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG -opls_090_ C3 6 15.03500 0.235 A 3.80000e-01 0.35564 ; scaled +opls_090_ C3 6 15.03500 0.235 A 0.38 0.35564 ; scaled opls_091 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG -opls_091_ C2 6 14.02700 0.235 A 3.80000e-01 0.246856 ; scaled +opls_091_ C2 6 14.02700 0.235 A 0.38 0.246856 ; scaled opls_092 C3 6 15.03500 0.300 A 3.80000e-01 7.11280e-01 ; SIG -opls_092_ C3 6 15.03500 0.300 A 3.80000e-01 0.35564 ; scaled +opls_092_ C3 6 15.03500 0.300 A 0.38 0.35564 ; scaled opls_093 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG -opls_093_ C2 6 14.02700 0.300 A 3.80000e-01 0.246856 ; scaled +opls_093_ C2 6 14.02700 0.300 A 0.38 0.246856 ; scaled opls_094 N 7 14.00670 -0.430 A 3.20000e-01 7.11280e-01 ; SIG -opls_094_ N 7 14.00670 -0.430 A 3.20000e-01 0.35564 ; scaled +opls_094_ N 7 14.00670 -0.430 A 0.32 0.35564 ; scaled opls_095 C 6 12.01100 0.280 A 3.65000e-01 6.27600e-01 ; SIG -opls_095_ C 6 12.01100 0.280 A 3.65000e-01 0.3138 ; scaled +opls_095_ C 6 12.01100 0.280 A 0.365 0.3138 ; scaled opls_096 C3 6 15.03500 0.150 A 3.77500e-01 8.66088e-01 ; SIG -opls_096_ C3 6 15.03500 0.150 A 3.77500e-01 0.433044 ; scaled +opls_096_ C3 6 15.03500 0.150 A 0.3775 0.433044 ; scaled opls_097 Ar 18 39.94800 0.000 A 3.40100e-01 9.78638e-01 ; SIG -opls_097_ Ar 18 39.94800 0.000 A 3.40100e-01 0.489319 ; scaled +opls_097_ Ar 18 39.94800 0.000 A 0.3401 0.489319 ; scaled opls_098 Kr 36 83.79800 0.000 A 3.93500e-01 1.81167e+00 ; SIG -opls_098_ Kr 36 83.79800 0.000 A 3.93500e-01 0.905835 ; scaled +opls_098_ Kr 36 83.79800 0.000 A 0.3935 0.905835 ; scaled opls_099 Xe 54 131.29300 0.000 A 0.00000e+00 0.00000e+00 -opls_099_ Xe 54 131.29300 0.000 A 0.00000e+00 0 ; scaled +opls_099_ Xe 54 131.29300 0.000 A 0 0 ; scaled opls_101 N3 7 14.00670 -0.400 A 3.25000e-01 7.11280e-01 ; SIG -opls_101_ N3 7 14.00670 -0.400 A 3.25000e-01 0.35564 ; scaled +opls_101_ N3 7 14.00670 -0.400 A 0.325 0.35564 ; scaled opls_102 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG -opls_102_ N3 7 14.00670 -0.300 A 3.25000e-01 0.35564 ; scaled +opls_102_ N3 7 14.00670 -0.300 A 0.325 0.35564 ; scaled opls_103 N3 7 14.00670 0.000 A 3.25000e-01 7.11280e-01 ; SIG -opls_103_ N3 7 14.00670 0.000 A 3.25000e-01 0.35564 ; scaled +opls_103_ N3 7 14.00670 0.000 A 0.325 0.35564 ; scaled opls_104 H3 1 1.00800 0.350 A 0.00000e+00 0.00000e+00 -opls_104_ H3 1 1.00800 0.350 A 0.00000e+00 0 ; scaled +opls_104_ H3 1 1.00800 0.350 A 0 0 ; scaled opls_105 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00 -opls_105_ H3 1 1.00800 0.330 A 0.00000e+00 0 ; scaled +opls_105_ H3 1 1.00800 0.330 A 0 0 ; scaled opls_106 C3 6 15.03500 0.310 A 3.77500e-01 8.66088e-01 ; SIG -opls_106_ C3 6 15.03500 0.310 A 3.77500e-01 0.433044 ; scaled +opls_106_ C3 6 15.03500 0.310 A 0.3775 0.433044 ; scaled opls_107 C3 6 15.03500 0.250 A 3.96000e-01 6.06680e-01 ; SIG -opls_107_ C3 6 15.03500 0.250 A 3.96000e-01 0.30334 ; scaled +opls_107_ C3 6 15.03500 0.250 A 0.396 0.30334 ; scaled opls_108 OS 8 15.99940 -0.500 A 3.00000e-01 7.11280e-01 ; SIG -opls_108_ OS 8 15.99940 -0.500 A 3.00000e-01 0.35564 ; scaled +opls_108_ OS 8 15.99940 -0.500 A 0.3 0.35564 ; scaled opls_109 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG -opls_109_ C3 6 15.03500 0.250 A 3.80000e-01 0.35564 ; scaled +opls_109_ C3 6 15.03500 0.250 A 0.38 0.35564 ; scaled opls_110 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG -opls_110_ C2 6 14.02700 0.250 A 3.80000e-01 0.246856 ; scaled +opls_110_ C2 6 14.02700 0.250 A 0.38 0.246856 ; scaled opls_111 OW 8 15.99940 -0.834 A 3.15061e-01 6.36386e-01 -opls_111_ OW 8 15.99940 -0.834 A 3.15061e-01 0.318193 ; scaled +opls_111_ OW 8 15.99940 -0.834 A 0.315061 0.318193 ; scaled opls_112 HW 1 1.00800 0.417 A 0.00000e+00 0.00000e+00 -opls_112_ HW 1 1.00800 0.417 A 0.00000e+00 0 ; scaled +opls_112_ HW 1 1.00800 0.417 A 0 0 ; scaled opls_113 OW 8 15.99940 0.000 A 3.15365e-01 6.48520e-01 -opls_113_ OW 8 15.99940 0.000 A 3.15365e-01 0.32426 ; scaled +opls_113_ OW 8 15.99940 0.000 A 0.315365 0.32426 ; scaled opls_114 HW 1 1.00800 0.520 A 0.00000e+00 0.00000e+00 -opls_114_ HW 1 1.00800 0.520 A 0.00000e+00 0 ; scaled +opls_114_ HW 1 1.00800 0.520 A 0 0 ; scaled opls_115 MW 0 0.00000 -1.040 D 0.00000e+00 0.00000e+00 -opls_115_ MW 0 0.00000 -1.040 D 0.00000e+00 0 ; scaled +opls_115_ MW 0 0.00000 -1.040 D 0 0 ; scaled opls_116 OW 8 15.99940 -0.820 A 3.16557e-01 6.50194e-01 -opls_116_ OW 8 15.99940 -0.820 A 3.16557e-01 0.325097 ; scaled +opls_116_ OW 8 15.99940 -0.820 A 0.316557 0.325097 ; scaled opls_117 HW 1 1.00800 0.410 A 0.00000e+00 0.00000e+00 -opls_117_ HW 1 1.00800 0.410 A 0.00000e+00 0 ; scaled +opls_117_ HW 1 1.00800 0.410 A 0 0 ; scaled opls_118 OW 8 15.99940 0.000 A 3.12000e-01 6.69440e-01 -opls_118_ OW 8 15.99940 0.000 A 3.12000e-01 0.33472 ; scaled +opls_118_ OW 8 15.99940 0.000 A 0.312 0.33472 ; scaled opls_119 HW 1 1.00800 0.000 A 0.00000e+00 0.00000e+00 -opls_119_ HW 1 1.00800 0.000 A 0.00000e+00 0 ; scaled +opls_119_ HW 1 1.00800 0.000 A 0 0 ; scaled opls_120 OL 0 0.00000 0.000 D 0.00000e+00 0.00000e+00 -opls_120_ OL 0 0.00000 0.000 D 0.00000e+00 0 ; scaled +opls_120_ OL 0 0.00000 0.000 D 0 0 ; scaled opls_122 CT 6 12.01100 0.248 A 3.80000e-01 2.09200e-01 -opls_122_ CT 6 12.01100 0.248 A 3.80000e-01 0.1046 ; scaled +opls_122_ CT 6 12.01100 0.248 A 0.38 0.1046 ; scaled opls_123 Cl 17 35.45300 -0.062 A 3.47000e-01 1.11295e+00 -opls_123_ Cl 17 35.45300 -0.062 A 3.47000e-01 0.556475 ; scaled +opls_123_ Cl 17 35.45300 -0.062 A 0.347 0.556475 ; scaled opls_124 S 16 32.06000 0.139 A 3.56000e-01 1.65268e+00 -opls_124_ S 16 32.06000 0.139 A 3.56000e-01 0.82634 ; scaled +opls_124_ S 16 32.06000 0.139 A 0.356 0.82634 ; scaled opls_125 O2 8 15.99940 -0.459 A 2.93000e-01 1.17152e+00 -opls_125_ O2 8 15.99940 -0.459 A 2.93000e-01 0.58576 ; scaled +opls_125_ O2 8 15.99940 -0.459 A 0.293 0.58576 ; scaled opls_126 C3 6 15.03500 0.160 A 3.81000e-01 6.69440e-01 -opls_126_ C3 6 15.03500 0.160 A 3.81000e-01 0.33472 ; scaled +opls_126_ C3 6 15.03500 0.160 A 0.381 0.33472 ; scaled opls_127 NT 7 14.00670 -1.020 A 3.42000e-01 7.11280e-01 -opls_127_ NT 7 14.00670 -1.020 A 3.42000e-01 0.35564 ; scaled +opls_127_ NT 7 14.00670 -1.020 A 0.342 0.35564 ; scaled opls_128 H 1 1.00800 0.340 A 0.00000e+00 0.00000e+00 -opls_128_ H 1 1.00800 0.340 A 0.00000e+00 0 ; scaled +opls_128_ H 1 1.00800 0.340 A 0 0 ; scaled opls_129 Ne 10 20.17970 0.000 A 2.78000e-01 2.88696e-01 -opls_129_ Ne 10 20.17970 0.000 A 2.78000e-01 0.144348 ; scaled +opls_129_ Ne 10 20.17970 0.000 A 0.278 0.144348 ; scaled opls_130 He 2 4.00260 0.000 A 2.55600e-01 8.36800e-02 -opls_130_ He 2 4.00260 0.000 A 2.55600e-01 0.04184 ; scaled +opls_130_ He 2 4.00260 0.000 A 0.2556 0.04184 ; scaled opls_131 C 6 12.01100 0.500 A 3.80000e-01 4.81160e-01 -opls_131_ C 6 12.01100 0.500 A 3.80000e-01 0.24058 ; scaled +opls_131_ C 6 12.01100 0.500 A 0.38 0.24058 ; scaled opls_132 C3 6 15.03500 0.285 A 3.80000e-01 7.11280e-01 -opls_132_ C3 6 15.03500 0.285 A 3.80000e-01 0.35564 ; scaled +opls_132_ C3 6 15.03500 0.285 A 0.38 0.35564 ; scaled opls_135 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01 -opls_135_ CT 6 12.01100 -0.180 A 3.50000e-01 0.138072 ; scaled +opls_135_ CT 6 12.01100 -0.180 A 0.35 0.138072 ; scaled opls_136 CT 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01 -opls_136_ CT 6 12.01100 -0.120 A 3.50000e-01 0.138072 ; scaled +opls_136_ CT 6 12.01100 -0.120 A 0.35 0.138072 ; scaled opls_137 CT 6 12.01100 -0.060 A 3.50000e-01 2.76144e-01 -opls_137_ CT 6 12.01100 -0.060 A 3.50000e-01 0.138072 ; scaled +opls_137_ CT 6 12.01100 -0.060 A 0.35 0.138072 ; scaled opls_138 CT 6 12.01100 -0.240 A 3.50000e-01 2.76144e-01 -opls_138_ CT 6 12.01100 -0.240 A 3.50000e-01 0.138072 ; scaled +opls_138_ CT 6 12.01100 -0.240 A 0.35 0.138072 ; scaled opls_139 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01 -opls_139_ CT 6 12.01100 0.000 A 3.50000e-01 0.138072 ; scaled +opls_139_ CT 6 12.01100 0.000 A 0.35 0.138072 ; scaled opls_140 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01 -opls_140_ HC 1 1.00800 0.060 A 2.50000e-01 0.06276 ; scaled +opls_140_ HC 1 1.00800 0.060 A 0.25 0.06276 ; scaled opls_141 CM 6 12.01100 0.000 A 3.55000e-01 3.17984e-01 -opls_141_ CM 6 12.01100 0.000 A 3.55000e-01 0.158992 ; scaled +opls_141_ CM 6 12.01100 0.000 A 0.355 0.158992 ; scaled opls_142 CM 6 12.01100 -0.115 A 3.55000e-01 3.17984e-01 -opls_142_ CM 6 12.01100 -0.115 A 3.55000e-01 0.158992 ; scaled +opls_142_ CM 6 12.01100 -0.115 A 0.355 0.158992 ; scaled opls_143 CM 6 12.01100 -0.230 A 3.55000e-01 3.17984e-01 -opls_143_ CM 6 12.01100 -0.230 A 3.55000e-01 0.158992 ; scaled +opls_143_ CM 6 12.01100 -0.230 A 0.355 0.158992 ; scaled opls_144 HC 1 1.00800 0.115 A 2.42000e-01 1.25520e-01 -opls_144_ HC 1 1.00800 0.115 A 2.42000e-01 0.06276 ; scaled +opls_144_ HC 1 1.00800 0.115 A 0.242 0.06276 ; scaled opls_145 CA 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01 -opls_145_ CA 6 12.01100 -0.115 A 3.55000e-01 0.14644 ; scaled +opls_145_ CA 6 12.01100 -0.115 A 0.355 0.14644 ; scaled opls_145B C! 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01 -opls_145B_ C! 6 12.01100 -0.115 A 3.55000e-01 0.14644 ; scaled +opls_145B_ C! 6 12.01100 -0.115 A 0.355 0.14644 ; scaled opls_146 HA 1 1.00800 0.115 A 2.42000e-01 1.25520e-01 -opls_146_ HA 1 1.00800 0.115 A 2.42000e-01 0.06276 ; scaled +opls_146_ HA 1 1.00800 0.115 A 0.242 0.06276 ; scaled opls_147 CA 6 12.01100 0.000 A 3.55000e-01 2.92880e-01 -opls_147_ CA 6 12.01100 0.000 A 3.55000e-01 0.14644 ; scaled +opls_147_ CA 6 12.01100 0.000 A 0.355 0.14644 ; scaled opls_148 CT 6 12.01100 -0.065 A 3.50000e-01 2.76144e-01 -opls_148_ CT 6 12.01100 -0.065 A 3.50000e-01 0.138072 ; scaled +opls_148_ CT 6 12.01100 -0.065 A 0.35 0.138072 ; scaled opls_149 CT 6 12.01100 -0.005 A 3.50000e-01 2.76144e-01 -opls_149_ CT 6 12.01100 -0.005 A 3.50000e-01 0.138072 ; scaled +opls_149_ CT 6 12.01100 -0.005 A 0.35 0.138072 ; scaled opls_150 C= 6 12.01100 -0.115 A 3.55000e-01 3.17984e-01 -opls_150_ C= 6 12.01100 -0.115 A 3.55000e-01 0.158992 ; scaled +opls_150_ C= 6 12.01100 -0.115 A 0.355 0.158992 ; scaled opls_151 Cl 17 35.45300 -0.200 A 3.40000e-01 1.25520e+00 -opls_151_ Cl 17 35.45300 -0.200 A 3.40000e-01 0.6276 ; scaled +opls_151_ Cl 17 35.45300 -0.200 A 0.34 0.6276 ; scaled opls_152 CT 6 12.01100 -0.006 A 3.50000e-01 2.76144e-01 -opls_152_ CT 6 12.01100 -0.006 A 3.50000e-01 0.138072 ; scaled +opls_152_ CT 6 12.01100 -0.006 A 0.35 0.138072 ; scaled opls_153 HC 1 1.00800 0.103 A 2.50000e-01 1.25520e-01 -opls_153_ HC 1 1.00800 0.103 A 2.50000e-01 0.06276 ; scaled +opls_153_ HC 1 1.00800 0.103 A 0.25 0.06276 ; scaled opls_154 OH 8 15.99940 -0.683 A 3.12000e-01 7.11280e-01 -opls_154_ OH 8 15.99940 -0.683 A 3.12000e-01 0.35564 ; scaled +opls_154_ OH 8 15.99940 -0.683 A 0.312 0.35564 ; scaled opls_155 HO 1 1.00800 0.418 A 0.00000e+00 0.00000e+00 -opls_155_ HO 1 1.00800 0.418 A 0.00000e+00 0 ; scaled +opls_155_ HO 1 1.00800 0.418 A 0 0 ; scaled opls_156 HC 1 1.00800 0.040 A 2.50000e-01 1.25520e-01 -opls_156_ HC 1 1.00800 0.040 A 2.50000e-01 0.06276 ; scaled +opls_156_ HC 1 1.00800 0.040 A 0.25 0.06276 ; scaled opls_157 CT 6 12.01100 0.145 A 3.50000e-01 2.76144e-01 -opls_157_ CT 6 12.01100 0.145 A 3.50000e-01 0.138072 ; scaled +opls_157_ CT 6 12.01100 0.145 A 0.35 0.138072 ; scaled opls_158 CT 6 12.01100 0.205 A 3.50000e-01 2.76144e-01 -opls_158_ CT 6 12.01100 0.205 A 3.50000e-01 0.138072 ; scaled +opls_158_ CT 6 12.01100 0.205 A 0.35 0.138072 ; scaled opls_159 CT 6 12.01100 0.265 A 3.50000e-01 2.76144e-01 -opls_159_ CT 6 12.01100 0.265 A 3.50000e-01 0.138072 ; scaled +opls_159_ CT 6 12.01100 0.265 A 0.35 0.138072 ; scaled opls_160 CT_4 6 12.01100 0.126 A 3.50000e-01 2.76144e-01 -opls_160_ CT_4 6 12.01100 0.126 A 3.50000e-01 0.138072 ; scaled +opls_160_ CT_4 6 12.01100 0.126 A 0.35 0.138072 ; scaled opls_161 CT 6 12.01100 0.532 A 3.25000e-01 2.59408e-01 -opls_161_ CT 6 12.01100 0.532 A 3.25000e-01 0.129704 ; scaled +opls_161_ CT 6 12.01100 0.532 A 0.325 0.129704 ; scaled opls_162 OH 8 15.99940 -0.635 A 3.07000e-01 7.11280e-01 -opls_162_ OH 8 15.99940 -0.635 A 3.07000e-01 0.35564 ; scaled +opls_162_ OH 8 15.99940 -0.635 A 0.307 0.35564 ; scaled opls_163 HO 1 1.00800 0.429 A 0.00000e+00 0.00000e+00 -opls_163_ HO 1 1.00800 0.429 A 0.00000e+00 0 ; scaled +opls_163_ HO 1 1.00800 0.429 A 0 0 ; scaled opls_164 F 9 18.99840 -0.206 A 2.94000e-01 2.55224e-01 -opls_164_ F 9 18.99840 -0.206 A 2.94000e-01 0.127612 ; scaled +opls_164_ F 9 18.99840 -0.206 A 0.294 0.127612 ; scaled opls_165 HC 1 1.00800 0.083 A 2.50000e-01 1.25520e-01 -opls_165_ HC 1 1.00800 0.083 A 2.50000e-01 0.06276 ; scaled +opls_165_ HC 1 1.00800 0.083 A 0.25 0.06276 ; scaled opls_166 CA 6 12.01100 0.150 A 3.55000e-01 2.92880e-01 -opls_166_ CA 6 12.01100 0.150 A 3.55000e-01 0.14644 ; scaled +opls_166_ CA 6 12.01100 0.150 A 0.355 0.14644 ; scaled opls_167 OH 8 15.99940 -0.585 A 3.07000e-01 7.11280e-01 -opls_167_ OH 8 15.99940 -0.585 A 3.07000e-01 0.35564 ; scaled +opls_167_ OH 8 15.99940 -0.585 A 0.307 0.35564 ; scaled opls_168 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_168_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_168_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_169 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 -opls_169_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled +opls_169_ OH 8 15.99940 -0.700 A 0.307 0.35564 ; scaled opls_170 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_170_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_170_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_171 OH 8 15.99940 -0.730 A 3.07000e-01 7.11280e-01 -opls_171_ OH 8 15.99940 -0.730 A 3.07000e-01 0.35564 ; scaled +opls_171_ OH 8 15.99940 -0.730 A 0.307 0.35564 ; scaled opls_172 HO 1 1.00800 0.465 A 0.00000e+00 0.00000e+00 -opls_172_ HO 1 1.00800 0.465 A 0.00000e+00 0 ; scaled +opls_172_ HO 1 1.00800 0.465 A 0 0 ; scaled opls_173 CT 6 12.01100 0.145 A 3.50000e-01 2.76144e-01 -opls_173_ CT 6 12.01100 0.145 A 3.50000e-01 0.138072 ; scaled +opls_173_ CT 6 12.01100 0.145 A 0.35 0.138072 ; scaled opls_174 CT 6 12.01100 0.205 A 3.50000e-01 2.76144e-01 -opls_174_ CT 6 12.01100 0.205 A 3.50000e-01 0.138072 ; scaled +opls_174_ CT 6 12.01100 0.205 A 0.35 0.138072 ; scaled opls_175 CT 6 12.01100 0.265 A 3.50000e-01 2.76144e-01 -opls_175_ CT 6 12.01100 0.265 A 3.50000e-01 0.138072 ; scaled +opls_175_ CT 6 12.01100 0.265 A 0.35 0.138072 ; scaled opls_176 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01 -opls_176_ HC 1 1.00800 0.060 A 2.50000e-01 0.06276 ; scaled +opls_176_ HC 1 1.00800 0.060 A 0.25 0.06276 ; scaled opls_178 C= 6 12.01100 0.000 A 3.55000e-01 3.17984e-01 -opls_178_ C= 6 12.01100 0.000 A 3.55000e-01 0.158992 ; scaled +opls_178_ C= 6 12.01100 0.000 A 0.355 0.158992 ; scaled opls_179 OS 8 15.99940 -0.285 A 2.90000e-01 5.85760e-01 -opls_179_ OS 8 15.99940 -0.285 A 2.90000e-01 0.29288 ; scaled +opls_179_ OS 8 15.99940 -0.285 A 0.29 0.29288 ; scaled opls_180 OS 8 15.99940 -0.400 A 2.90000e-01 5.85760e-01 -opls_180_ OS 8 15.99940 -0.400 A 2.90000e-01 0.29288 ; scaled +opls_180_ OS 8 15.99940 -0.400 A 0.29 0.29288 ; scaled opls_181 CT 6 12.01100 0.110 A 3.50000e-01 2.76144e-01 -opls_181_ CT 6 12.01100 0.110 A 3.50000e-01 0.138072 ; scaled +opls_181_ CT 6 12.01100 0.110 A 0.35 0.138072 ; scaled opls_182 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01 -opls_182_ CT 6 12.01100 0.140 A 3.50000e-01 0.138072 ; scaled +opls_182_ CT 6 12.01100 0.140 A 0.35 0.138072 ; scaled opls_183 CT 6 12.01100 0.170 A 3.50000e-01 2.76144e-01 -opls_183_ CT 6 12.01100 0.170 A 3.50000e-01 0.138072 ; scaled +opls_183_ CT 6 12.01100 0.170 A 0.35 0.138072 ; scaled opls_184 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01 -opls_184_ CT 6 12.01100 0.200 A 3.50000e-01 0.138072 ; scaled +opls_184_ CT 6 12.01100 0.200 A 0.35 0.138072 ; scaled opls_185 HC 1 1.00800 0.030 A 2.50000e-01 1.25520e-01 -opls_185_ HC 1 1.00800 0.030 A 2.50000e-01 0.06276 ; scaled +opls_185_ HC 1 1.00800 0.030 A 0.25 0.06276 ; scaled opls_186 OS 8 15.99940 -0.400 A 2.90000e-01 5.85760e-01 -opls_186_ OS 8 15.99940 -0.400 A 2.90000e-01 0.29288 ; scaled +opls_186_ OS 8 15.99940 -0.400 A 0.29 0.29288 ; scaled opls_187 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 -opls_187_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled +opls_187_ OH 8 15.99940 -0.700 A 0.307 0.35564 ; scaled opls_188 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_188_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_188_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_189 CO 6 12.01100 0.200 A 3.50000e-01 2.76144e-01 -opls_189_ CO 6 12.01100 0.200 A 3.50000e-01 0.138072 ; scaled +opls_189_ CO 6 12.01100 0.200 A 0.35 0.138072 ; scaled opls_190 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_190_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled +opls_190_ HC 1 1.00800 0.100 A 0.25 0.06276 ; scaled opls_191 CO 6 12.01100 0.265 A 3.50000e-01 2.76144e-01 -opls_191_ CO 6 12.01100 0.265 A 3.50000e-01 0.138072 ; scaled +opls_191_ CO 6 12.01100 0.265 A 0.35 0.138072 ; scaled opls_192 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_192_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled +opls_192_ HC 1 1.00800 0.100 A 0.25 0.06276 ; scaled opls_193 CO 6 12.01100 0.300 A 3.50000e-01 2.76144e-01 -opls_193_ CO 6 12.01100 0.300 A 3.50000e-01 0.138072 ; scaled +opls_193_ CO 6 12.01100 0.300 A 0.35 0.138072 ; scaled opls_194 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_194_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled +opls_194_ HC 1 1.00800 0.100 A 0.25 0.06276 ; scaled opls_195 CO 6 12.01100 0.365 A 3.50000e-01 2.76144e-01 -opls_195_ CO 6 12.01100 0.365 A 3.50000e-01 0.138072 ; scaled +opls_195_ CO 6 12.01100 0.365 A 0.35 0.138072 ; scaled opls_196 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_196_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled +opls_196_ HC 1 1.00800 0.100 A 0.25 0.06276 ; scaled opls_197 CO 6 12.01100 0.400 A 3.50000e-01 2.76144e-01 -opls_197_ CO 6 12.01100 0.400 A 3.50000e-01 0.138072 ; scaled +opls_197_ CO 6 12.01100 0.400 A 0.35 0.138072 ; scaled opls_198 CO 6 12.01100 0.465 A 3.50000e-01 2.76144e-01 -opls_198_ CO 6 12.01100 0.465 A 3.50000e-01 0.138072 ; scaled +opls_198_ CO 6 12.01100 0.465 A 0.35 0.138072 ; scaled opls_199 CA 6 12.01100 0.085 A 3.55000e-01 2.92880e-01 -opls_199_ CA 6 12.01100 0.085 A 3.55000e-01 0.14644 ; scaled +opls_199_ CA 6 12.01100 0.085 A 0.355 0.14644 ; scaled opls_200 SH 16 32.06000 -0.335 A 3.60000e-01 1.77820e+00 -opls_200_ SH 16 32.06000 -0.335 A 3.60000e-01 0.8891 ; scaled +opls_200_ SH 16 32.06000 -0.335 A 0.36 0.8891 ; scaled opls_201 SH 16 32.06000 -0.470 A 3.70000e-01 1.04600e+00 -opls_201_ SH 16 32.06000 -0.470 A 3.70000e-01 0.523 ; scaled +opls_201_ SH 16 32.06000 -0.470 A 0.37 0.523 ; scaled opls_202 S 16 32.06000 -0.335 A 3.60000e-01 1.48532e+00 -opls_202_ S 16 32.06000 -0.335 A 3.60000e-01 0.74266 ; scaled +opls_202_ S 16 32.06000 -0.335 A 0.36 0.74266 ; scaled opls_203 S 16 32.06000 -0.217 A 3.55000e-01 1.04600e+00 -opls_203_ S 16 32.06000 -0.217 A 3.55000e-01 0.523 ; scaled +opls_203_ S 16 32.06000 -0.217 A 0.355 0.523 ; scaled opls_204 HS 1 1.00800 0.155 A 0.00000e+00 0.00000e+00 -opls_204_ HS 1 1.00800 0.155 A 0.00000e+00 0 ; scaled +opls_204_ HS 1 1.00800 0.155 A 0 0 ; scaled opls_205 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00 -opls_205_ HS 1 1.00800 0.235 A 0.00000e+00 0 ; scaled +opls_205_ HS 1 1.00800 0.235 A 0 0 ; scaled opls_206 CT 6 12.01100 0.060 A 3.50000e-01 2.76144e-01 -opls_206_ CT 6 12.01100 0.060 A 3.50000e-01 0.138072 ; scaled +opls_206_ CT 6 12.01100 0.060 A 0.35 0.138072 ; scaled opls_207 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01 -opls_207_ CT 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled +opls_207_ CT 6 12.01100 0.120 A 0.35 0.138072 ; scaled opls_208 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01 -opls_208_ CT 6 12.01100 0.180 A 3.50000e-01 0.138072 ; scaled +opls_208_ CT 6 12.01100 0.180 A 0.35 0.138072 ; scaled opls_209 CT 6 12.01100 -0.013 A 3.50000e-01 2.76144e-01 -opls_209_ CT 6 12.01100 -0.013 A 3.50000e-01 0.138072 ; scaled +opls_209_ CT 6 12.01100 -0.013 A 0.35 0.138072 ; scaled opls_210 CT 6 12.01100 0.048 A 3.50000e-01 2.76144e-01 -opls_210_ CT 6 12.01100 0.048 A 3.50000e-01 0.138072 ; scaled +opls_210_ CT 6 12.01100 0.048 A 0.35 0.138072 ; scaled opls_211 CT 6 12.01100 0.107 A 3.50000e-01 2.76144e-01 -opls_211_ CT 6 12.01100 0.107 A 3.50000e-01 0.138072 ; scaled +opls_211_ CT 6 12.01100 0.107 A 0.35 0.138072 ; scaled opls_212 CT 6 12.01100 0.168 A 3.50000e-01 2.76144e-01 -opls_212_ CT 6 12.01100 0.168 A 3.50000e-01 0.138072 ; scaled +opls_212_ CT 6 12.01100 0.168 A 0.35 0.138072 ; scaled opls_213 CT 6 12.01100 0.037 A 3.50000e-01 2.76144e-01 -opls_213_ CT 6 12.01100 0.037 A 3.50000e-01 0.138072 ; scaled +opls_213_ CT 6 12.01100 0.037 A 0.35 0.138072 ; scaled opls_214 CT 6 12.01100 0.098 A 3.50000e-01 2.76144e-01 -opls_214_ CT 6 12.01100 0.098 A 3.50000e-01 0.138072 ; scaled +opls_214_ CT 6 12.01100 0.098 A 0.35 0.138072 ; scaled opls_215 CT 6 12.01100 0.158 A 3.50000e-01 2.76144e-01 -opls_215_ CT 6 12.01100 0.158 A 3.50000e-01 0.138072 ; scaled +opls_215_ CT 6 12.01100 0.158 A 0.35 0.138072 ; scaled opls_216 CT 6 12.01100 0.217 A 3.50000e-01 2.76144e-01 -opls_216_ CT 6 12.01100 0.217 A 3.50000e-01 0.138072 ; scaled +opls_216_ CT 6 12.01100 0.217 A 0.35 0.138072 ; scaled opls_217 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01 -opls_217_ CT 6 12.01100 0.000 A 3.50000e-01 0.138072 ; scaled +opls_217_ CT 6 12.01100 0.000 A 0.35 0.138072 ; scaled opls_218 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01 -opls_218_ CT 6 12.01100 0.200 A 3.50000e-01 0.138072 ; scaled +opls_218_ CT 6 12.01100 0.200 A 0.35 0.138072 ; scaled opls_219 CT 6 12.01100 0.260 A 3.50000e-01 2.76144e-01 -opls_219_ CT 6 12.01100 0.260 A 3.50000e-01 0.138072 ; scaled +opls_219_ CT 6 12.01100 0.260 A 0.35 0.138072 ; scaled opls_220 CT 6 12.01100 0.320 A 3.50000e-01 2.76144e-01 -opls_220_ CT 6 12.01100 0.320 A 3.50000e-01 0.138072 ; scaled +opls_220_ CT 6 12.01100 0.320 A 0.35 0.138072 ; scaled opls_221 CA 6 12.01100 -0.055 A 3.55000e-01 2.92880e-01 -opls_221_ CA 6 12.01100 -0.055 A 3.55000e-01 0.14644 ; scaled +opls_221_ CA 6 12.01100 -0.055 A 0.355 0.14644 ; scaled opls_222 S 16 32.06000 -0.320 A 3.55000e-01 1.04600e+00 -opls_222_ S 16 32.06000 -0.320 A 3.55000e-01 0.523 ; scaled +opls_222_ S 16 32.06000 -0.320 A 0.355 0.523 ; scaled opls_223 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01 -opls_223_ CT 6 12.01100 0.080 A 3.50000e-01 0.138072 ; scaled +opls_223_ CT 6 12.01100 0.080 A 0.35 0.138072 ; scaled opls_223B CT_2 6 12.01100 0.080 A 3.50000e-01 2.76144e-01 -opls_223B_ CT_2 6 12.01100 0.080 A 3.50000e-01 0.138072 ; scaled +opls_223B_ CT_2 6 12.01100 0.080 A 0.35 0.138072 ; scaled opls_224 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01 -opls_224_ CT 6 12.01100 0.140 A 3.50000e-01 0.138072 ; scaled +opls_224_ CT 6 12.01100 0.140 A 0.35 0.138072 ; scaled opls_224B CT_2 6 12.01100 0.140 A 3.50000e-01 2.76144e-01 -opls_224B_ CT_2 6 12.01100 0.140 A 3.50000e-01 0.138072 ; scaled +opls_224B_ CT_2 6 12.01100 0.140 A 0.35 0.138072 ; scaled opls_225 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01 -opls_225_ CT 6 12.01100 0.200 A 3.50000e-01 0.138072 ; scaled +opls_225_ CT 6 12.01100 0.200 A 0.35 0.138072 ; scaled opls_225B CT_2 6 12.01100 0.200 A 3.50000e-01 2.76144e-01 -opls_225B_ CT_2 6 12.01100 0.200 A 3.50000e-01 0.138072 ; scaled +opls_225B_ CT_2 6 12.01100 0.200 A 0.35 0.138072 ; 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scaled +opls_553_ H 1 1.00800 0.301 A 0 0 ; scaled opls_554 HA 1 1.00800 0.072 A 2.42000e-01 1.25520e-01 -opls_554_ HA 1 1.00800 0.072 A 2.42000e-01 0.06276 ; scaled +opls_554_ HA 1 1.00800 0.072 A 0.242 0.06276 ; scaled opls_555 HA 1 1.00800 0.150 A 2.42000e-01 1.25520e-01 -opls_555_ HA 1 1.00800 0.150 A 2.42000e-01 0.06276 ; scaled +opls_555_ HA 1 1.00800 0.150 A 0.242 0.06276 ; scaled opls_556 HA 1 1.00800 0.135 A 2.42000e-01 1.25520e-01 -opls_556_ HA 1 1.00800 0.135 A 2.42000e-01 0.06276 ; scaled +opls_556_ HA 1 1.00800 0.135 A 0.242 0.06276 ; scaled opls_557 NA 7 14.00670 -0.257 A 3.25000e-01 7.11280e-01 -opls_557_ NA 7 14.00670 -0.257 A 3.25000e-01 0.35564 ; scaled +opls_557_ NA 7 14.00670 -0.257 A 0.325 0.35564 ; scaled opls_558 CR 6 12.01100 0.275 A 3.55000e-01 2.92880e-01 -opls_558_ CR 6 12.01100 0.275 A 3.55000e-01 0.14644 ; scaled +opls_558_ CR 6 12.01100 0.275 A 0.355 0.14644 ; scaled opls_559 NB 7 14.00670 -0.563 A 3.25000e-01 7.11280e-01 -opls_559_ NB 7 14.00670 -0.563 A 3.25000e-01 0.35564 ; scaled +opls_559_ NB 7 14.00670 -0.563 A 0.325 0.35564 ; scaled opls_560 CV 6 12.01100 0.185 A 3.55000e-01 2.92880e-01 -opls_560_ CV 6 12.01100 0.185 A 3.55000e-01 0.14644 ; scaled +opls_560_ CV 6 12.01100 0.185 A 0.355 0.14644 ; scaled opls_561 CW 6 12.01100 -0.286 A 3.55000e-01 2.92880e-01 -opls_561_ CW 6 12.01100 -0.286 A 3.55000e-01 0.14644 ; scaled +opls_561_ CW 6 12.01100 -0.286 A 0.355 0.14644 ; scaled opls_562 H 1 1.00800 0.306 A 0.00000e+00 0.00000e+00 -opls_562_ H 1 1.00800 0.306 A 0.00000e+00 0 ; scaled +opls_562_ H 1 1.00800 0.306 A 0 0 ; scaled opls_563 HA 1 1.00800 0.078 A 2.42000e-01 1.25520e-01 -opls_563_ HA 1 1.00800 0.078 A 2.42000e-01 0.06276 ; scaled +opls_563_ HA 1 1.00800 0.078 A 0.242 0.06276 ; scaled opls_564 HA 1 1.00800 0.075 A 2.42000e-01 1.25520e-01 -opls_564_ HA 1 1.00800 0.075 A 2.42000e-01 0.06276 ; scaled +opls_564_ HA 1 1.00800 0.075 A 0.242 0.06276 ; scaled opls_565 HA 1 1.00800 0.187 A 2.42000e-01 1.25520e-01 -opls_565_ HA 1 1.00800 0.187 A 2.42000e-01 0.06276 ; scaled +opls_565_ HA 1 1.00800 0.187 A 0.242 0.06276 ; scaled opls_566 OS 8 15.99940 -0.190 A 2.90000e-01 5.85760e-01 -opls_566_ OS 8 15.99940 -0.190 A 2.90000e-01 0.29288 ; scaled +opls_566_ OS 8 15.99940 -0.190 A 0.29 0.29288 ; scaled opls_567 CW 6 12.01100 -0.019 A 3.55000e-01 2.92880e-01 -opls_567_ CW 6 12.01100 -0.019 A 3.55000e-01 0.14644 ; scaled +opls_567_ CW 6 12.01100 -0.019 A 0.355 0.14644 ; scaled opls_568 CS 6 12.01100 -0.154 A 3.55000e-01 3.17984e-01 -opls_568_ CS 6 12.01100 -0.154 A 3.55000e-01 0.158992 ; scaled +opls_568_ CS 6 12.01100 -0.154 A 0.355 0.158992 ; scaled opls_569 HA 1 1.00800 0.142 A 2.42000e-01 1.25520e-01 -opls_569_ HA 1 1.00800 0.142 A 2.42000e-01 0.06276 ; scaled +opls_569_ HA 1 1.00800 0.142 A 0.242 0.06276 ; scaled opls_570 HA 1 1.00800 0.126 A 2.42000e-01 1.25520e-01 -opls_570_ HA 1 1.00800 0.126 A 2.42000e-01 0.06276 ; scaled +opls_570_ HA 1 1.00800 0.126 A 0.242 0.06276 ; scaled opls_571 OS 8 15.99940 -0.257 A 2.90000e-01 5.85760e-01 -opls_571_ OS 8 15.99940 -0.257 A 2.90000e-01 0.29288 ; scaled +opls_571_ OS 8 15.99940 -0.257 A 0.29 0.29288 ; scaled opls_572 CR 6 12.01100 0.511 A 3.55000e-01 2.92880e-01 -opls_572_ CR 6 12.01100 0.511 A 3.55000e-01 0.14644 ; scaled +opls_572_ CR 6 12.01100 0.511 A 0.355 0.14644 ; scaled opls_573 NB 7 14.00670 -0.590 A 3.25000e-01 7.11280e-01 -opls_573_ NB 7 14.00670 -0.590 A 3.25000e-01 0.35564 ; scaled +opls_573_ NB 7 14.00670 -0.590 A 0.325 0.35564 ; scaled opls_574 CV 6 12.01100 0.169 A 3.55000e-01 2.92880e-01 -opls_574_ CV 6 12.01100 0.169 A 3.55000e-01 0.14644 ; scaled +opls_574_ CV 6 12.01100 0.169 A 0.355 0.14644 ; scaled opls_575 CW 6 12.01100 -0.148 A 3.55000e-01 2.92880e-01 -opls_575_ CW 6 12.01100 -0.148 A 3.55000e-01 0.14644 ; scaled +opls_575_ CW 6 12.01100 -0.148 A 0.355 0.14644 ; scaled opls_576 HA 1 1.00800 0.043 A 2.42000e-01 1.25520e-01 -opls_576_ HA 1 1.00800 0.043 A 2.42000e-01 0.06276 ; scaled +opls_576_ HA 1 1.00800 0.043 A 0.242 0.06276 ; scaled opls_577 HA 1 1.00800 0.091 A 2.42000e-01 1.25520e-01 -opls_577_ HA 1 1.00800 0.091 A 2.42000e-01 0.06276 ; scaled +opls_577_ HA 1 1.00800 0.091 A 0.242 0.06276 ; scaled opls_578 HA 1 1.00800 0.181 A 2.42000e-01 1.25520e-01 -opls_578_ HA 1 1.00800 0.181 A 2.42000e-01 0.06276 ; scaled +opls_578_ HA 1 1.00800 0.181 A 0.242 0.06276 ; scaled opls_579 OS 8 15.99940 -0.122 A 2.90000e-01 5.85760e-01 -opls_579_ OS 8 15.99940 -0.122 A 2.90000e-01 0.29288 ; scaled +opls_579_ OS 8 15.99940 -0.122 A 0.29 0.29288 ; scaled opls_580 NB 7 14.00670 -0.413 A 3.25000e-01 7.11280e-01 -opls_580_ NB 7 14.00670 -0.413 A 3.25000e-01 0.35564 ; scaled +opls_580_ NB 7 14.00670 -0.413 A 0.325 0.35564 ; scaled opls_581 CU 6 12.01100 0.405 A 3.55000e-01 2.92880e-01 -opls_581_ CU 6 12.01100 0.405 A 3.55000e-01 0.14644 ; scaled +opls_581_ CU 6 12.01100 0.405 A 0.355 0.14644 ; scaled opls_582 CA 6 12.01100 -0.455 A 3.55000e-01 2.92880e-01 -opls_582_ CA 6 12.01100 -0.455 A 3.55000e-01 0.14644 ; scaled 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0.001 A 3.55000e-01 0.14644 ; scaled +opls_588_ CW 6 12.01100 0.001 A 0.355 0.14644 ; scaled opls_589 CS 6 12.01100 -0.390 A 3.55000e-01 2.92880e-01 -opls_589_ CS 6 12.01100 -0.390 A 3.55000e-01 0.14644 ; scaled +opls_589_ CS 6 12.01100 -0.390 A 0.355 0.14644 ; scaled opls_590 CA 6 12.01100 -0.270 A 3.55000e-01 2.92880e-01 -opls_590_ CA 6 12.01100 -0.270 A 3.55000e-01 0.14644 ; scaled +opls_590_ CA 6 12.01100 -0.270 A 0.355 0.14644 ; scaled opls_591 CA 6 12.01100 -0.127 A 3.55000e-01 2.92880e-01 -opls_591_ CA 6 12.01100 -0.127 A 3.55000e-01 0.14644 ; scaled +opls_591_ CA 6 12.01100 -0.127 A 0.355 0.14644 ; scaled opls_592 CA 6 12.01100 -0.108 A 3.55000e-01 2.92880e-01 -opls_592_ CA 6 12.01100 -0.108 A 3.55000e-01 0.14644 ; scaled +opls_592_ CA 6 12.01100 -0.108 A 0.355 0.14644 ; scaled opls_593 CA 6 12.01100 -0.258 A 3.55000e-01 2.92880e-01 -opls_593_ CA 6 12.01100 -0.258 A 3.55000e-01 0.14644 ; scaled +opls_593_ CA 6 12.01100 -0.258 A 0.355 0.14644 ; scaled opls_594 CN 6 12.01100 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1.00800 0.107 A 2.42000e-01 1.25520e-01 -opls_600_ HA 1 1.00800 0.107 A 2.42000e-01 0.06276 ; scaled +opls_600_ HA 1 1.00800 0.107 A 0.242 0.06276 ; scaled opls_601 HA 1 1.00800 0.110 A 2.42000e-01 1.25520e-01 -opls_601_ HA 1 1.00800 0.110 A 2.42000e-01 0.06276 ; scaled +opls_601_ HA 1 1.00800 0.110 A 0.242 0.06276 ; scaled opls_602 HA 1 1.00800 0.140 A 2.42000e-01 1.25520e-01 -opls_602_ HA 1 1.00800 0.140 A 2.42000e-01 0.06276 ; scaled +opls_602_ HA 1 1.00800 0.140 A 0.242 0.06276 ; scaled opls_603 NC 7 14.00670 -0.694 A 3.25000e-01 7.11280e-01 -opls_603_ NC 7 14.00670 -0.694 A 3.25000e-01 0.35564 ; scaled +opls_603_ NC 7 14.00670 -0.694 A 0.325 0.35564 ; scaled opls_604 CA 6 12.01100 0.425 A 3.55000e-01 2.92880e-01 -opls_604_ CA 6 12.01100 0.425 A 3.55000e-01 0.14644 ; scaled +opls_604_ CA 6 12.01100 0.425 A 0.355 0.14644 ; scaled opls_605 CA 6 12.01100 -0.359 A 3.55000e-01 2.92880e-01 -opls_605_ CA 6 12.01100 -0.359 A 3.55000e-01 0.14644 ; scaled +opls_605_ CA 6 12.01100 -0.359 A 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-opls_617_ HA 1 1.00800 0.113 A 2.42000e-01 0.06276 ; scaled +opls_617_ HA 1 1.00800 0.113 A 0.242 0.06276 ; scaled opls_618 HA 1 1.00800 0.114 A 2.42000e-01 1.25520e-01 -opls_618_ HA 1 1.00800 0.114 A 2.42000e-01 0.06276 ; scaled +opls_618_ HA 1 1.00800 0.114 A 0.242 0.06276 ; scaled opls_619 HA 1 1.00800 0.157 A 2.42000e-01 1.25520e-01 -opls_619_ HA 1 1.00800 0.157 A 2.42000e-01 0.06276 ; scaled +opls_619_ HA 1 1.00800 0.157 A 0.242 0.06276 ; scaled opls_620 NC 7 14.00670 -0.760 A 3.25000e-01 7.11280e-01 -opls_620_ NC 7 14.00670 -0.760 A 3.25000e-01 0.35564 ; scaled +opls_620_ NC 7 14.00670 -0.760 A 0.325 0.35564 ; scaled opls_621 CQ 6 12.01100 0.679 A 3.55000e-01 2.92880e-01 -opls_621_ CQ 6 12.01100 0.679 A 3.55000e-01 0.14644 ; scaled +opls_621_ CQ 6 12.01100 0.679 A 0.355 0.14644 ; scaled opls_622 NC 7 14.00670 -0.788 A 3.25000e-01 7.11280e-01 -opls_622_ NC 7 14.00670 -0.788 A 3.25000e-01 0.35564 ; scaled +opls_622_ NC 7 14.00670 -0.788 A 0.325 0.35564 ; scaled opls_623 CB 6 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scaled opls_928 CZ 6 12.01100 0.010 A 3.30000e-01 5.64840e-01 -opls_928_ CZ 6 12.01100 0.010 A 3.30000e-01 0.28242 ; scaled +opls_928_ CZ 6 12.01100 0.010 A 0.33 0.28242 ; scaled opls_929 CZ 6 12.01100 0.010 A 3.30000e-01 4.18400e-01 -opls_929_ CZ 6 12.01100 0.010 A 3.30000e-01 0.2092 ; scaled +opls_929_ CZ 6 12.01100 0.010 A 0.33 0.2092 ; scaled opls_930 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02 -opls_930_ HC 1 1.00800 0.060 A 2.50000e-01 0.03138 ; scaled +opls_930_ HC 1 1.00800 0.060 A 0.25 0.03138 ; scaled opls_931 CZ 6 12.01100 0.000 A 3.30000e-01 8.78640e-01 -opls_931_ CZ 6 12.01100 0.000 A 3.30000e-01 0.43932 ; scaled +opls_931_ CZ 6 12.01100 0.000 A 0.33 0.43932 ; scaled opls_940 N3 7 14.00670 -0.100 A 3.25000e-01 7.11280e-01 -opls_940_ N3 7 14.00670 -0.100 A 3.25000e-01 0.35564 ; scaled +opls_940_ N3 7 14.00670 -0.100 A 0.325 0.35564 ; scaled opls_941 H3 1 1.00800 0.290 A 0.00000e+00 0.00000e+00 -opls_941_ H3 1 1.00800 0.290 A 0.00000e+00 0 ; scaled +opls_941_ H3 1 1.00800 0.290 A 0 0 ; scaled opls_942 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01 -opls_942_ CT 6 12.01100 0.090 A 3.50000e-01 0.138072 ; scaled +opls_942_ CT 6 12.01100 0.090 A 0.35 0.138072 ; scaled opls_943 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01 -opls_943_ CT 6 12.01100 0.150 A 3.50000e-01 0.138072 ; scaled +opls_943_ CT 6 12.01100 0.150 A 0.35 0.138072 ; scaled opls_944 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01 -opls_944_ CT 6 12.01100 0.210 A 3.50000e-01 0.138072 ; scaled +opls_944_ CT 6 12.01100 0.210 A 0.35 0.138072 ; scaled opls_945 CT 6 12.01100 0.270 A 3.50000e-01 2.76144e-01 -opls_945_ CT 6 12.01100 0.270 A 3.50000e-01 0.138072 ; scaled +opls_945_ CT 6 12.01100 0.270 A 0.35 0.138072 ; scaled opls_950 HC 1 1.00800 0.074 A 2.50000e-01 1.25520e-01 -opls_950_ HC 1 1.00800 0.074 A 2.50000e-01 0.06276 ; scaled +opls_950_ HC 1 1.00800 0.074 A 0.25 0.06276 ; scaled opls_951 CT 6 12.01100 -0.029 A 3.50000e-01 2.76144e-01 -opls_951_ CT 6 12.01100 -0.029 A 3.50000e-01 0.138072 ; scaled +opls_951_ CT 6 12.01100 -0.029 A 0.35 0.138072 ; scaled opls_952 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 -opls_952_ C 6 12.01100 0.700 A 3.75000e-01 0.21966 ; scaled +opls_952_ C 6 12.01100 0.700 A 0.375 0.21966 ; scaled opls_953 N3 7 14.00670 -0.352 A 3.25000e-01 7.11280e-01 -opls_953_ N3 7 14.00670 -0.352 A 3.25000e-01 0.35564 ; scaled +opls_953_ N3 7 14.00670 -0.352 A 0.325 0.35564 ; scaled opls_954 O2 8 15.99940 -0.709 A 2.96000e-01 8.78640e-01 -opls_954_ O2 8 15.99940 -0.709 A 2.96000e-01 0.43932 ; scaled +opls_954_ O2 8 15.99940 -0.709 A 0.296 0.43932 ; scaled opls_955 H3 1 1.00800 0.317 A 0.00000e+00 0.00000e+00 -opls_955_ H3 1 1.00800 0.317 A 0.00000e+00 0 ; scaled +opls_955_ H3 1 1.00800 0.317 A 0 0 ; scaled opls_956 F 9 18.99840 -0.220 A 2.94000e-01 2.55224e-01 -opls_956_ F 9 18.99840 -0.220 A 2.94000e-01 0.127612 ; scaled +opls_956_ F 9 18.99840 -0.220 A 0.294 0.127612 ; scaled opls_957 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01 -opls_957_ CT 6 12.01100 0.020 A 3.50000e-01 0.138072 ; scaled +opls_957_ CT 6 12.01100 0.020 A 0.35 0.138072 ; scaled opls_958 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_958_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled +opls_958_ HC 1 1.00800 0.100 A 0.25 0.06276 ; scaled opls_959 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01 -opls_959_ CT 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled +opls_959_ CT 6 12.01100 0.120 A 0.35 0.138072 ; scaled opls_960 CT 6 12.01100 0.220 A 3.50000e-01 2.76144e-01 -opls_960_ CT 6 12.01100 0.220 A 3.50000e-01 0.138072 ; scaled +opls_960_ CT 6 12.01100 0.220 A 0.35 0.138072 ; scaled opls_961 CT 6 12.01100 0.360 A 3.50000e-01 2.76144e-01 -opls_961_ CT 6 12.01100 0.360 A 3.50000e-01 0.138072 ; scaled +opls_961_ CT 6 12.01100 0.360 A 0.35 0.138072 ; scaled opls_962 CT 6 12.01100 0.240 A 3.50000e-01 2.76144e-01 -opls_962_ CT 6 12.01100 0.240 A 3.50000e-01 0.138072 ; scaled +opls_962_ CT 6 12.01100 0.240 A 0.35 0.138072 ; scaled opls_963 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01 -opls_963_ CT 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled +opls_963_ CT 6 12.01100 0.120 A 0.35 0.138072 ; scaled opls_964 CT 6 12.01100 0.480 A 3.50000e-01 4.05848e-01 -opls_964_ CT 6 12.01100 0.480 A 3.50000e-01 0.202924 ; scaled +opls_964_ CT 6 12.01100 0.480 A 0.35 0.202924 ; scaled opls_965 F 9 18.99840 -0.120 A 2.95000e-01 2.21752e-01 -opls_965_ F 9 18.99840 -0.120 A 2.95000e-01 0.110876 ; scaled +opls_965_ F 9 18.99840 -0.120 A 0.295 0.110876 ; scaled ; special dummy-type particles MNH3 MNH3 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MNH3_ MNH3 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MNH3_ MNH3 0 0.00000 0.000 A 0 0 ; scaled MNH2 MNH2 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MNH2_ MNH2 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MNH2_ MNH2 0 0.00000 0.000 A 0 0 ; scaled MCH3A MCH3A 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MCH3A_ MCH3A 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MCH3A_ MCH3A 0 0.00000 0.000 A 0 0 ; scaled MCH3B MCH3B 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MCH3B_ MCH3B 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MCH3B_ MCH3B 0 0.00000 0.000 A 0 0 ; scaled MW MW 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MW_ MW 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MW_ MW 0 0.00000 0.000 A 0 0 ; scaled ; These ion atomtypes are NOT part of OPLS, but since they are ; needed for some proteins. Cu2+ Cu2+ 29 63.54600 2.000 A 2.08470e-01 4.76976e+00 -Cu2+_ Cu2+ 29 63.54600 2.000 A 2.08470e-01 2.38488 ; scaled +Cu2+_ Cu2+ 29 63.54600 2.000 A 0.20847 2.38488 ; scaled Fe2+ Fe2+ 26 55.84700 2.000 A 2.59400e-01 5.43920e-02 -Fe2+_ Fe2+ 26 55.84700 2.000 A 2.59400e-01 0.027196 ; scaled +Fe2+_ Fe2+ 26 55.84700 2.000 A 0.2594 0.027196 ; scaled ; Added by DvdS 05/2005 copied from GROMACS force field. SI SI 14 28.08000 0.000 A 3.38550e-01 2.44704e+00 -SI_ SI 14 28.08000 0.000 A 3.38550e-01 1.22352 ; scaled +SI_ SI 14 28.08000 0.000 A 0.33855 1.22352 ; scaled ; Some esoteric OPLS atomtypes are not freely available (or depreciated). ; Interaction types involving these have been commented out. diff --git a/regtest/basic/rt-hrex-3/Makefile b/regtest/basic/rt-hrex-3/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt-hrex-3/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-hrex-3/config b/regtest/basic/rt-hrex-3/config new file mode 100644 index 0000000000000000000000000000000000000000..e78e32cb58c0eafa69367de46d374e0ae3b87da4 --- /dev/null +++ b/regtest/basic/rt-hrex-3/config @@ -0,0 +1,3 @@ +type=plumed +# this is to test a different name +arg="partial_tempering 0.5 < processed.top" diff --git a/regtest/basic/rt-hrex-3/out.reference b/regtest/basic/rt-hrex-3/out.reference new file mode 100644 index 0000000000000000000000000000000000000000..3ac30ce14b6020bc7f6966aa6409c1f30db4d37e --- /dev/null +++ b/regtest/basic/rt-hrex-3/out.reference @@ -0,0 +1,25545 @@ +; +; File 'protein.top' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a standalone topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +; Include forcefield parameters + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 1 no 1.0 1.0 + +[ atomtypes ] +;name at.num mass charge ptype c6 c12 +O 8 0.000 0.000 A 0.0022619536 1e-06 +O_ O 0.000 0.000 A 0.00113098 5e-07 ; scaled +OM 8 0.000 0.000 A 0.0022619536 7.4149321e-07 +OM_ OM 0.000 0.000 A 0.00113098 3.70747e-07 ; scaled +OA 8 0.000 0.000 A 0.0022619536 1.505529e-06 +OA_ OA 0.000 0.000 A 0.00113098 7.52764e-07 ; scaled +OE 8 0.000 0.000 A 0.0022619536 1.21e-06 +OE_ OE 0.000 0.000 A 0.00113098 6.05e-07 ; scaled +OW 8 0.000 0.000 A 0.0026173456 2.634129e-06 +OW_ OW 0.000 0.000 A 0.00130867 1.31706e-06 ; scaled +N 7 0.000 0.000 A 0.0024364096 2.319529e-06 +N_ N 0.000 0.000 A 0.0012182 1.15976e-06 ; scaled +NT 7 0.000 0.000 A 0.0024364096 5.0625e-06 +NT_ NT 0.000 0.000 A 0.0012182 2.53125e-06 ; scaled +NL 7 0.000 0.000 A 0.0024364096 2.319529e-06 +NL_ NL 0.000 0.000 A 0.0012182 1.15976e-06 ; scaled +NR 7 0.000 0.000 A 0.0024364096 3.389281e-06 +NR_ NR 0.000 0.000 A 0.0012182 1.69464e-06 ; scaled +NZ 7 0.000 0.000 A 0.0024364096 2.319529e-06 +NZ_ NZ 0.000 0.000 A 0.0012182 1.15976e-06 ; scaled +NE 7 0.000 0.000 A 0.0024364096 2.319529e-06 +NE_ NE 0.000 0.000 A 0.0012182 1.15976e-06 ; scaled +C 6 0.000 0.000 A 0.0023406244 4.937284e-06 +C_ C 0.000 0.000 A 0.00117031 2.46864e-06 ; scaled +CH0 6 0.000 0.000 A 0.0023970816 0.0002053489 +CH0_ CH0 0.000 0.000 A 0.00119854 0.000102674 ; scaled +CH1 6 0.000 0.000 A 0.00606841 9.70225e-05 +CH1_ CH1 0.000 0.000 A 0.0030342 4.85113e-05 ; scaled +CH2 6 0.000 0.000 A 0.0074684164 3.3965584e-05 +CH2_ CH2 0.000 0.000 A 0.00373421 1.69828e-05 ; scaled +CH3 6 0.000 0.000 A 0.0096138025 2.6646244e-05 +CH3_ CH3 0.000 0.000 A 0.0048069 1.33231e-05 ; scaled +CH4 6 0.000 0.000 A 0.01317904 3.4363044e-05 +CH4_ CH4 0.000 0.000 A 0.00658952 1.71815e-05 ; scaled +CH2r 6 0.000 0.000 A 0.0073342096 2.8058209e-05 +CH2r_ CH2r 0.000 0.000 A 0.0036671 1.40291e-05 ; scaled +CR1 6 0.000 0.000 A 0.0055130625 1.5116544e-05 +CR1_ CR1 0.000 0.000 A 0.00275653 7.55827e-06 ; scaled +HC 1 0.000 0.000 A 8.464e-05 1.5129e-08 +HC_ HC 0.000 0.000 A 4.232e-05 7.5645e-09 ; scaled +H 1 0.000 0.000 A 0 0 +H_ H 0.000 0.000 A 0 0 ; scaled +DUM 0 0.000 0.000 A 0 0 +DUM_ DUM 0.000 0.000 A 0 0 ; scaled +S 16 0.000 0.000 A 0.0099840064 1.3075456e-05 +S_ S 0.000 0.000 A 0.004992 6.53773e-06 ; scaled +CU1+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 +CU1+_ CU1+ 0.000 0.000 A 0.000209101 2.56256e-09 ; scaled +CU2+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 +CU2+_ CU2+ 0.000 0.000 A 0.000209101 2.56256e-09 ; scaled +FE 26 0.000 0.000 A 0 0 +FE_ FE 0.000 0.000 A 0 0 ; scaled +ZN2+ 30 0.000 0.000 A 0.0004182025 9.4400656e-09 +ZN2+_ ZN2+ 0.000 0.000 A 0.000209101 4.72003e-09 ; scaled +MG2+ 12 0.000 0.000 A 6.52864e-05 3.4082244e-09 +MG2+_ MG2+ 0.000 0.000 A 3.26432e-05 1.70411e-09 ; scaled +CA2+ 20 0.000 0.000 A 0.00100489 4.9801249e-07 +CA2+_ CA2+ 0.000 0.000 A 0.000502445 2.49006e-07 ; scaled +P 15 0.000 0.000 A 0.01473796 2.2193521e-05 +P_ P 0.000 0.000 A 0.00736898 1.10968e-05 ; scaled +AR 18 0.000 0.000 A 0.0062647225 9.847044e-06 +AR_ AR 0.000 0.000 A 0.00313236 4.92352e-06 ; scaled +F 9 0.000 0.000 A 0.0011778624 7.6073284e-07 +F_ F 0.000 0.000 A 0.000588931 3.80366e-07 ; scaled +CL 17 0.000 0.000 A 0.0087647044 1.5295921e-05 +CL_ CL 0.000 0.000 A 0.00438235 7.64796e-06 ; scaled +BR 35 0.000 0.000 A 0.02765569 6.5480464e-05 +BR_ BR 0.000 0.000 A 0.0138278 3.27402e-05 ; scaled +CMet 6 0.000 0.000 A 0.0088755241 1.936e-05 +CMet_ CMet 0.000 0.000 A 0.00443776 9.68e-06 ; scaled +OMet 8 0.000 0.000 A 0.0022619536 2.325625e-06 +OMet_ OMet 0.000 0.000 A 0.00113098 1.16281e-06 ; scaled +NA+ 11 0.000 0.000 A 7.2063121e-05 2.1025e-08 +NA+_ NA+ 0.000 0.000 A 3.60316e-05 1.05125e-08 ; scaled +CL- 17 0.000 0.000 A 0.01380625 0.0001069156 +CL-_ CL- 0.000 0.000 A 0.00690313 5.34578e-05 ; scaled +CChl 6 0.000 0.000 A 0.0026308693 4.064256e-06 +CChl_ CChl 0.000 0.000 A 0.00131543 2.03213e-06 ; scaled +CLChl 17 0.000 0.000 A 0.0083066819 1.3764842e-05 +CLChl_ CLChl 0.000 0.000 A 0.00415334 6.88242e-06 ; scaled +HChl 1 0.000 0.000 A 3.76996e-05 4.2999495e-09 +HChl_ HChl 0.000 0.000 A 1.88498e-05 2.14997e-09 ; scaled +SDmso 16 0.000 0.000 A 0.010561673 2.149806e-05 +SDmso_ SDmso 0.000 0.000 A 0.00528084 1.0749e-05 ; scaled +CDmso 6 0.000 0.000 A 0.0096138025 2.6646244e-05 +CDmso_ CDmso 0.000 0.000 A 0.0048069 1.33231e-05 ; scaled +ODmso 8 0.000 0.000 A 0.0022707131 7.5144626e-07 +ODmso_ ODmso 0.000 0.000 A 0.00113536 3.75723e-07 ; scaled +CCl4 6 0.000 0.000 A 0.0026308693 7.5999462e-06 +CCl4_ CCl4 0.000 0.000 A 0.00131543 3.79997e-06 ; scaled +CLCl4 17 0.000 0.000 A 0.0076040144 1.2767758e-05 +CLCl4_ CLCl4 0.000 0.000 A 0.00380201 6.38388e-06 ; scaled +FTFE 9 0.000 0.000 A 0.0011778624 1e-06 +FTFE_ FTFE 0.000 0.000 A 0.000588931 5e-07 ; scaled +CTFE 6 0.000 0.000 A 0.0023406244 3.374569e-06 +CTFE_ CTFE 0.000 0.000 A 0.00117031 1.68728e-06 ; scaled +CHTFE 6 0.000 0.000 A 0.0071048041 2.5775929e-05 +CHTFE_ CHTFE 0.000 0.000 A 0.0035524 1.2888e-05 ; scaled +OTFE 8 0.000 0.000 A 0.0022619536 1.505529e-06 +OTFE_ OTFE 0.000 0.000 A 0.00113098 7.52764e-07 ; scaled +CUrea 6 0.000 0.000 A 0.0048868488 1.3589545e-05 +CUrea_ CUrea 0.000 0.000 A 0.00244342 6.79477e-06 ; scaled +OUrea 8 0.000 0.000 A 0.0023639044 1.5898688e-06 +OUrea_ OUrea 0.000 0.000 A 0.00118195 7.94934e-07 ; scaled +NUrea 7 0.000 0.000 A 0.0033527574 3.9509513e-06 +NUrea_ NUrea 0.000 0.000 A 0.00167638 1.97548e-06 ; scaled +SI 14 0.000 0.000 A 0.01473796 2.2193521e-05 +SI_ SI 0.000 0.000 A 0.00736898 1.10968e-05 ; scaled +MNH3 0 0.000 0.000 A 0.0 0.0 +MNH3_ MNH3 0.000 0.000 A 0 0 ; scaled +MW 0 0.000 0.000 D 0.0 0.0 +MW_ MW 0.000 0.000 D 0 0 ; scaled + +[ nonbond_params ] +; i j func c6 c12 +OM O 1 0.0022619536 8.611e-07 +OM_ O 1 0.00159944 6.0889e-07 ; scaled +OM O_ 1 0.00159944 6.0889e-07 ; scaled +OM_ O_ 1 0.00113098 4.3055e-07 ; scaled +OA O 1 0.0022619536 1.38651e-06 +OA_ O 1 0.00159944 9.80411e-07 ; scaled +OA O_ 1 0.00159944 9.80411e-07 ; scaled +OA_ O_ 1 0.00113098 6.93255e-07 ; scaled +OA OM 1 0.0022619536 2.258907e-06 +OA_ OM 1 0.00159944 1.59729e-06 ; scaled +OA OM_ 1 0.00159944 1.59729e-06 ; scaled +OA_ OM_ 1 0.00113098 1.12945e-06 ; scaled +OE O 1 0.0022619536 1.1e-06 +OE_ O 1 0.00159944 7.77817e-07 ; scaled +OE O_ 1 0.00159944 7.77817e-07 ; scaled +OE_ O_ 1 0.00113098 5.5e-07 ; scaled +OE OM 1 0.0022619536 9.4721e-07 +OE_ OM 1 0.00159944 6.69779e-07 ; scaled +OE OM_ 1 0.00159944 6.69779e-07 ; scaled +OE_ OM_ 1 0.00113098 4.73605e-07 ; scaled +OE OA 1 0.0022619536 1.505529e-06 +OE_ OA 1 0.00159944 1.06457e-06 ; scaled +OE OA_ 1 0.00159944 1.06457e-06 ; scaled +OE_ OA_ 1 0.00113098 7.52764e-07 ; scaled +OW O 1 0.0024331696 1.83399e-06 +OW_ O 1 0.00172051 1.29683e-06 ; scaled +OW O_ 1 0.00172051 1.29683e-06 ; scaled +OW_ O_ 1 0.00121658 9.16995e-07 ; scaled +OW OM 1 0.0024331696 2.987943e-06 +OW_ OM 1 0.00172051 2.11279e-06 ; scaled +OW OM_ 1 0.00172051 2.11279e-06 ; scaled +OW_ OM_ 1 0.00121658 1.49397e-06 ; scaled +OW OA 1 0.0024331696 1.991421e-06 +OW_ OA 1 0.00172051 1.40815e-06 ; scaled +OW OA_ 1 0.00172051 1.40815e-06 ; scaled +OW_ OA_ 1 0.00121658 9.95711e-07 ; scaled +OW OE 1 0.0024331696 1.991421e-06 +OW_ OE 1 0.00172051 1.40815e-06 ; scaled +OW OE_ 1 0.00172051 1.40815e-06 ; scaled +OW_ OE_ 1 0.00121658 9.95711e-07 ; scaled +N O 1 0.0023475616 2.19559e-06 +N_ O 1 0.00165998 1.55252e-06 ; scaled +N O_ 1 0.00165998 1.55252e-06 ; scaled +N_ O_ 1 0.00117378 1.09779e-06 ; scaled +N OM 1 0.0023475616 3.577063e-06 +N_ OM 1 0.00165998 2.52937e-06 ; scaled +N OM_ 1 0.00165998 2.52937e-06 ; scaled +N_ OM_ 1 0.00117378 1.78853e-06 ; scaled +N OA 1 0.0023475616 2.384061e-06 +N_ OA 1 0.00165998 1.68579e-06 ; scaled +N OA_ 1 0.00165998 1.68579e-06 ; scaled +N_ OA_ 1 0.00117378 1.19203e-06 ; scaled +N OE 1 0.0023475616 2.384061e-06 +N_ OE 1 0.00165998 1.68579e-06 ; scaled +N OE_ 1 0.00165998 1.68579e-06 ; scaled +N_ OE_ 1 0.00117378 1.19203e-06 ; scaled +N OW 1 0.0025252576 3.153489e-06 +N_ OW 1 0.00178563 2.22985e-06 ; scaled +N OW_ 1 0.00178563 2.22985e-06 ; scaled +N_ OW_ 1 0.00126263 1.57674e-06 ; scaled +NT O 1 0.0023475616 2.5425e-06 +NT_ O 1 0.00165998 1.79782e-06 ; scaled +NT O_ 1 0.00165998 1.79782e-06 ; scaled +NT_ O_ 1 0.00117378 1.27125e-06 ; scaled +NT OM 1 0.0023475616 4.14225e-06 +NT_ OM 1 0.00165998 2.92901e-06 ; scaled +NT OM_ 1 0.00165998 2.92901e-06 ; scaled +NT_ OM_ 1 0.00117378 2.07113e-06 ; scaled +NT OA 1 0.0023475616 2.76075e-06 +NT_ OA 1 0.00165998 1.95215e-06 ; scaled +NT OA_ 1 0.00165998 1.95215e-06 ; scaled +NT_ OA_ 1 0.00117378 1.38038e-06 ; scaled +NT OE 1 0.0023475616 2.76075e-06 +NT_ OE 1 0.00165998 1.95215e-06 ; scaled +NT OE_ 1 0.00165998 1.95215e-06 ; scaled +NT_ OE_ 1 0.00117378 1.38038e-06 ; scaled +NT OW 1 0.0025252576 3.65175e-06 +NT_ OW 1 0.00178563 2.58218e-06 ; scaled +NT OW_ 1 0.00178563 2.58218e-06 ; scaled +NT_ OW_ 1 0.00126263 1.82587e-06 ; scaled +NT N 1 0.0024364096 4.37175e-06 +NT_ N 1 0.0017228 3.09129e-06 ; scaled +NT N_ 1 0.0017228 3.09129e-06 ; scaled +NT_ N_ 1 0.0012182 2.18588e-06 ; scaled +NL O 1 0.0023475616 3.46684e-06 +NL_ O 1 0.00165998 2.45143e-06 ; scaled +NL O_ 1 0.00165998 2.45143e-06 ; scaled +NL_ O_ 1 0.00117378 1.73342e-06 ; scaled +NL OM 1 0.0023475616 9.412624e-06 +NL_ OM 1 0.00165998 6.65573e-06 ; scaled +NL OM_ 1 0.00165998 6.65573e-06 ; scaled +NL_ OM_ 1 0.00117378 4.70631e-06 ; scaled +NL OA 1 0.0023475616 3.764436e-06 +NL_ OA 1 0.00165998 2.66186e-06 ; scaled +NL OA_ 1 0.00165998 2.66186e-06 ; scaled +NL_ OA_ 1 0.00117378 1.88222e-06 ; scaled +NL OE 1 0.0023475616 3.764436e-06 +NL_ OE 1 0.00165998 2.66186e-06 ; scaled +NL OE_ 1 0.00165998 2.66186e-06 ; scaled +NL_ OE_ 1 0.00117378 1.88222e-06 ; scaled +NL OW 1 0.0025252576 4.979364e-06 +NL_ OW 1 0.00178563 3.52094e-06 ; scaled +NL OW_ 1 0.00178563 3.52094e-06 ; scaled +NL_ OW_ 1 0.00126263 2.48968e-06 ; scaled +NL N 1 0.0024364096 2.319529e-06 +NL_ N 1 0.0017228 1.64015e-06 ; scaled +NL N_ 1 0.0017228 1.64015e-06 ; scaled +NL_ N_ 1 0.0012182 1.15976e-06 ; scaled +NL NT 1 0.0024364096 6.903e-06 +NL_ NT 1 0.0017228 4.88116e-06 ; scaled +NL NT_ 1 0.0017228 4.88116e-06 ; scaled +NL_ NT_ 1 0.0012182 3.4515e-06 ; scaled +NR O 1 0.0023475616 2.08033e-06 +NR_ O 1 0.00165998 1.47102e-06 ; scaled +NR O_ 1 0.00165998 1.47102e-06 ; scaled +NR_ O_ 1 0.00117378 1.04017e-06 ; scaled +NR OM 1 0.0023475616 3.389281e-06 +NR_ OM 1 0.00165998 2.39658e-06 ; scaled +NR OM_ 1 0.00165998 2.39658e-06 ; scaled +NR_ OM_ 1 0.00117378 1.69464e-06 ; scaled +NR OA 1 0.0023475616 2.258907e-06 +NR_ OA 1 0.00165998 1.59729e-06 ; scaled +NR OA_ 1 0.00165998 1.59729e-06 ; scaled +NR_ OA_ 1 0.00117378 1.12945e-06 ; scaled +NR OE 1 0.0023475616 2.258907e-06 +NR_ OE 1 0.00165998 1.59729e-06 ; scaled +NR OE_ 1 0.00165998 1.59729e-06 ; scaled +NR_ OE_ 1 0.00117378 1.12945e-06 ; scaled +NR OW 1 0.0025252576 2.987943e-06 +NR_ OW 1 0.00178563 2.11279e-06 ; scaled +NR OW_ 1 0.00178563 2.11279e-06 ; scaled +NR_ OW_ 1 0.00126263 1.49397e-06 ; scaled +NR N 1 0.0024364096 3.577063e-06 +NR_ N 1 0.0017228 2.52937e-06 ; scaled +NR N_ 1 0.0017228 2.52937e-06 ; scaled +NR_ N_ 1 0.0012182 1.78853e-06 ; scaled +NR NT 1 0.0024364096 4.14225e-06 +NR_ NT 1 0.0017228 2.92901e-06 ; scaled +NR NT_ 1 0.0017228 2.92901e-06 ; scaled +NR_ NT_ 1 0.0012182 2.07113e-06 ; scaled +NR NL 1 0.0024364096 5.648188e-06 +NR_ NL 1 0.0017228 3.99387e-06 ; scaled +NR NL_ 1 0.0017228 3.99387e-06 ; scaled +NR_ NL_ 1 0.0012182 2.82409e-06 ; scaled +NZ O 1 0.0023475616 2.42724e-06 +NZ_ O 1 0.00165998 1.71632e-06 ; scaled +NZ O_ 1 0.00165998 1.71632e-06 ; scaled +NZ_ O_ 1 0.00117378 1.21362e-06 ; scaled +NZ OM 1 0.0023475616 6.590064e-06 +NZ_ OM 1 0.00165998 4.65988e-06 ; scaled +NZ OM_ 1 0.00165998 4.65988e-06 ; scaled +NZ_ OM_ 1 0.00117378 3.29503e-06 ; scaled +NZ OA 1 0.0023475616 2.635596e-06 +NZ_ OA 1 0.00165998 1.86365e-06 ; scaled +NZ OA_ 1 0.00165998 1.86365e-06 ; scaled +NZ_ OA_ 1 0.00117378 1.3178e-06 ; scaled +NZ OE 1 0.0023475616 2.635596e-06 +NZ_ OE 1 0.00165998 1.86365e-06 ; scaled +NZ OE_ 1 0.00165998 1.86365e-06 ; scaled +NZ_ OE_ 1 0.00117378 1.3178e-06 ; scaled +NZ OW 1 0.0025252576 3.486204e-06 +NZ_ OW 1 0.00178563 2.46512e-06 ; scaled +NZ OW_ 1 0.00178563 2.46512e-06 ; scaled +NZ_ OW_ 1 0.00126263 1.7431e-06 ; scaled +NZ N 1 0.0024364096 2.319529e-06 +NZ_ N 1 0.0017228 1.64015e-06 ; scaled +NZ N_ 1 0.0017228 1.64015e-06 ; scaled +NZ_ N_ 1 0.0012182 1.15976e-06 ; scaled +NZ NT 1 0.0024364096 4.833e-06 +NZ_ NT 1 0.0017228 3.41745e-06 ; scaled +NZ NT_ 1 0.0017228 3.41745e-06 ; scaled +NZ_ NT_ 1 0.0012182 2.4165e-06 ; scaled +NZ NL 1 0.0024364096 2.319529e-06 +NZ_ NL 1 0.0017228 1.64015e-06 ; scaled +NZ NL_ 1 0.0017228 1.64015e-06 ; scaled +NZ_ NL_ 1 0.0012182 1.15976e-06 ; scaled +NZ NR 1 0.0024364096 3.954468e-06 +NZ_ NR 1 0.0017228 2.79623e-06 ; scaled +NZ NR_ 1 0.0017228 2.79623e-06 ; scaled +NZ_ NR_ 1 0.0012182 1.97723e-06 ; scaled +NE O 1 0.0023475616 2.24192e-06 +NE_ O 1 0.00165998 1.58528e-06 ; scaled +NE O_ 1 0.00165998 1.58528e-06 ; scaled +NE_ O_ 1 0.00117378 1.12096e-06 ; scaled +NE OM 1 0.0023475616 6.086912e-06 +NE_ OM 1 0.00165998 4.3041e-06 ; scaled +NE OM_ 1 0.00165998 4.3041e-06 ; scaled +NE_ OM_ 1 0.00117378 3.04346e-06 ; scaled +NE OA 1 0.0023475616 2.434368e-06 +NE_ OA 1 0.00165998 1.72136e-06 ; scaled +NE OA_ 1 0.00165998 1.72136e-06 ; scaled +NE_ OA_ 1 0.00117378 1.21718e-06 ; scaled +NE OE 1 0.0023475616 2.434368e-06 +NE_ OE 1 0.00165998 1.72136e-06 ; scaled +NE OE_ 1 0.00165998 1.72136e-06 ; scaled +NE_ OE_ 1 0.00117378 1.21718e-06 ; scaled +NE OW 1 0.0025252576 3.220032e-06 +NE_ OW 1 0.00178563 2.27691e-06 ; scaled +NE OW_ 1 0.00178563 2.27691e-06 ; scaled +NE_ OW_ 1 0.00126263 1.61002e-06 ; scaled +NE N 1 0.0024364096 2.319529e-06 +NE_ N 1 0.0017228 1.64015e-06 ; scaled +NE N_ 1 0.0017228 1.64015e-06 ; scaled +NE_ N_ 1 0.0012182 1.15976e-06 ; scaled +NE NT 1 0.0024364096 4.464e-06 +NE_ NT 1 0.0017228 3.15652e-06 ; scaled +NE NT_ 1 0.0017228 3.15652e-06 ; scaled +NE_ NT_ 1 0.0012182 2.232e-06 ; scaled +NE NL 1 0.0024364096 2.319529e-06 +NE_ NL 1 0.0017228 1.64015e-06 ; scaled +NE NL_ 1 0.0017228 1.64015e-06 ; scaled +NE_ NL_ 1 0.0012182 1.15976e-06 ; scaled +NE NR 1 0.0024364096 3.652544e-06 +NE_ NR 1 0.0017228 2.58274e-06 ; scaled +NE NR_ 1 0.0017228 2.58274e-06 ; scaled +NE_ NR_ 1 0.0012182 1.82627e-06 ; scaled +NE NZ 1 0.0024364096 2.319529e-06 +NE_ NZ 1 0.0017228 1.64015e-06 ; scaled +NE NZ_ 1 0.0017228 1.64015e-06 ; scaled +NE_ NZ_ 1 0.0012182 1.15976e-06 ; scaled +C O 1 0.0023009528 2.222e-06 +C_ O 1 0.00162702 1.57119e-06 ; scaled +C O_ 1 0.00162702 1.57119e-06 ; scaled +C_ O_ 1 0.00115048 1.111e-06 ; scaled +C OM 1 0.0023009528 1.9133642e-06 +C_ OM 1 0.00162702 1.35295e-06 ; scaled +C OM_ 1 0.00162702 1.35295e-06 ; scaled +C_ OM_ 1 0.00115048 9.56682e-07 ; scaled +C OA 1 0.0023009528 2.4442e-06 +C_ OA 1 0.00162702 1.72831e-06 ; scaled +C OA_ 1 0.00162702 1.72831e-06 ; scaled +C_ OA_ 1 0.00115048 1.2221e-06 ; scaled +C OE 1 0.0023009528 2.4442e-06 +C_ OE 1 0.00162702 1.72831e-06 ; scaled +C OE_ 1 0.00162702 1.72831e-06 ; scaled +C_ OE_ 1 0.00115048 1.2221e-06 ; scaled +C OW 1 0.0024751208 3.606306e-06 +C_ OW 1 0.00175017 2.55004e-06 ; scaled +C OW_ 1 0.00175017 2.55004e-06 ; scaled +C_ OW_ 1 0.00123756 1.80315e-06 ; scaled +C N 1 0.0023880368 3.384106e-06 +C_ N 1 0.0016886 2.39292e-06 ; scaled +C N_ 1 0.0016886 2.39292e-06 ; scaled +C_ N_ 1 0.00119402 1.69205e-06 ; scaled +C NT 1 0.0023880368 3.384106e-06 +C_ NT 1 0.0016886 2.39292e-06 ; scaled +C NT_ 1 0.0016886 2.39292e-06 ; scaled +C_ NT_ 1 0.00119402 1.69205e-06 ; scaled +C NL 1 0.0023880368 3.384106e-06 +C_ NL 1 0.0016886 2.39292e-06 ; scaled +C NL_ 1 0.0016886 2.39292e-06 ; scaled +C_ NL_ 1 0.00119402 1.69205e-06 ; scaled +C NR 1 0.0023880368 3.384106e-06 +C_ NR 1 0.0016886 2.39292e-06 ; scaled +C NR_ 1 0.0016886 2.39292e-06 ; scaled +C_ NR_ 1 0.00119402 1.69205e-06 ; scaled +C NZ 1 0.0023880368 3.384106e-06 +C_ NZ 1 0.0016886 2.39292e-06 ; scaled +C NZ_ 1 0.0016886 2.39292e-06 ; scaled +C_ NZ_ 1 0.00119402 1.69205e-06 ; scaled +C NE 1 0.0023880368 3.384106e-06 +C_ NE 1 0.0016886 2.39292e-06 ; scaled +C NE_ 1 0.0016886 2.39292e-06 ; scaled +C_ NE_ 1 0.00119402 1.69205e-06 ; scaled +CH0 O 1 0.0023285376 1.433e-05 +CH0_ O 1 0.00164652 1.01328e-05 ; scaled +CH0 O_ 1 0.00164652 1.01328e-05 ; scaled +CH0_ O_ 1 0.00116427 7.165e-06 ; scaled +CH0 OM 1 0.0023285376 1.2339563e-05 +CH0_ OM 1 0.00164652 8.72539e-06 ; scaled +CH0 OM_ 1 0.00164652 8.72539e-06 ; scaled +CH0_ OM_ 1 0.00116427 6.16978e-06 ; scaled +CH0 OA 1 0.0023285376 1.5763e-05 +CH0_ OA 1 0.00164652 1.11461e-05 ; scaled +CH0 OA_ 1 0.00164652 1.11461e-05 ; scaled +CH0_ OA_ 1 0.00116427 7.8815e-06 ; scaled +CH0 OE 1 0.0023285376 1.5763e-05 +CH0_ OE 1 0.00164652 1.11461e-05 ; scaled +CH0 OE_ 1 0.00164652 1.11461e-05 ; scaled +CH0_ OE_ 1 0.00116427 7.8815e-06 ; scaled +CH0 OW 1 0.0025047936 2.325759e-05 +CH0_ OW 1 0.00177116 1.64456e-05 ; scaled +CH0 OW_ 1 0.00177116 1.64456e-05 ; scaled +CH0_ OW_ 1 0.0012524 1.16288e-05 ; scaled +CH0 N 1 0.0024166656 2.182459e-05 +CH0_ N 1 0.00170884 1.54323e-05 ; scaled +CH0 N_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ N_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NT 1 0.0024166656 2.182459e-05 +CH0_ NT 1 0.00170884 1.54323e-05 ; scaled +CH0 NT_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NT_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NL 1 0.0024166656 2.182459e-05 +CH0_ NL 1 0.00170884 1.54323e-05 ; scaled +CH0 NL_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NL_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NR 1 0.0024166656 2.182459e-05 +CH0_ NR 1 0.00170884 1.54323e-05 ; scaled +CH0 NR_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NR_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NZ 1 0.0024166656 2.182459e-05 +CH0_ NZ 1 0.00170884 1.54323e-05 ; scaled +CH0 NZ_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NZ_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NE 1 0.0024166656 2.182459e-05 +CH0_ NE 1 0.00170884 1.54323e-05 ; scaled +CH0 NE_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NE_ 1 0.00120833 1.09123e-05 ; scaled +CH0 C 1 0.0023686848 3.184126e-05 +CH0_ C 1 0.00167491 2.25152e-05 ; scaled +CH0 C_ 1 0.00167491 2.25152e-05 ; scaled +CH0_ C_ 1 0.00118434 1.59206e-05 ; scaled +CH1 O 1 0.003704924 9.85e-06 +CH1_ O 1 0.00261978 6.965e-06 ; scaled +CH1 O_ 1 0.00261978 6.965e-06 ; scaled +CH1_ O_ 1 0.00185246 4.925e-06 ; scaled +CH1 OM 1 0.003704924 8.481835e-06 +CH1_ OM 1 0.00261978 5.99756e-06 ; scaled +CH1 OM_ 1 0.00261978 5.99756e-06 ; scaled +CH1_ OM_ 1 0.00185246 4.24092e-06 ; scaled +CH1 OA 1 0.003704924 1.0835e-05 +CH1_ OA 1 0.00261978 7.6615e-06 ; scaled +CH1 OA_ 1 0.00261978 7.6615e-06 ; scaled +CH1_ OA_ 1 0.00185246 5.4175e-06 ; scaled +CH1 OE 1 0.003704924 1.0835e-05 +CH1_ OE 1 0.00261978 7.6615e-06 ; scaled +CH1 OE_ 1 0.00261978 7.6615e-06 ; scaled +CH1_ OE_ 1 0.00185246 5.4175e-06 ; scaled +CH1 OW 1 0.003985364 1.598655e-05 +CH1_ OW 1 0.00281808 1.13042e-05 ; scaled +CH1 OW_ 1 0.00281808 1.13042e-05 ; scaled +CH1_ OW_ 1 0.00199268 7.99328e-06 ; scaled +CH1 N 1 0.003845144 1.500155e-05 +CH1_ N 1 0.00271893 1.06077e-05 ; scaled +CH1 N_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ N_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NT 1 0.003845144 1.500155e-05 +CH1_ NT 1 0.00271893 1.06077e-05 ; scaled +CH1 NT_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NT_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NL 1 0.003845144 1.500155e-05 +CH1_ NL 1 0.00271893 1.06077e-05 ; scaled +CH1 NL_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NL_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NR 1 0.003845144 1.500155e-05 +CH1_ NR 1 0.00271893 1.06077e-05 ; scaled +CH1 NR_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NR_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NZ 1 0.003845144 1.500155e-05 +CH1_ NZ 1 0.00271893 1.06077e-05 ; scaled +CH1 NZ_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NZ_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NE 1 0.003845144 1.500155e-05 +CH1_ NE 1 0.00271893 1.06077e-05 ; scaled +CH1 NE_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NE_ 1 0.00192257 7.50078e-06 ; scaled +CH1 C 1 0.003768802 2.18867e-05 +CH1_ C 1 0.00266495 1.54762e-05 ; scaled +CH1 C_ 1 0.00266495 1.54762e-05 ; scaled +CH1_ C_ 1 0.0018844 1.09433e-05 ; scaled +CH1 CH0 1 0.003813984 0.0001411505 +CH1_ CH0 1 0.00269689 9.98085e-05 ; scaled +CH1 CH0_ 1 0.00269689 9.98085e-05 ; scaled +CH1_ CH0_ 1 0.00190699 7.05752e-05 ; scaled +CH2 O 1 0.0041101352 5.828e-06 +CH2_ O 1 0.0029063 4.12102e-06 ; scaled +CH2 O_ 1 0.0029063 4.12102e-06 ; scaled +CH2_ O_ 1 0.00205507 2.914e-06 ; scaled +CH2 OM 1 0.0041101352 5.0184908e-06 +CH2_ OM 1 0.0029063 3.54861e-06 ; scaled +CH2 OM_ 1 0.0029063 3.54861e-06 ; scaled +CH2_ OM_ 1 0.00205507 2.50925e-06 ; scaled +CH2 OA 1 0.0041101352 6.4108e-06 +CH2_ OA 1 0.0029063 4.53312e-06 ; scaled +CH2 OA_ 1 0.0029063 4.53312e-06 ; scaled +CH2_ OA_ 1 0.00205507 3.2054e-06 ; scaled +CH2 OE 1 0.0041101352 6.4108e-06 +CH2_ OE 1 0.0029063 4.53312e-06 ; scaled +CH2 OE_ 1 0.0029063 4.53312e-06 ; scaled +CH2_ OE_ 1 0.00205507 3.2054e-06 ; scaled +CH2 OW 1 0.0044212472 9.458844e-06 +CH2_ OW 1 0.00312629 6.68841e-06 ; scaled +CH2 OW_ 1 0.00312629 6.68841e-06 ; scaled +CH2_ OW_ 1 0.00221062 4.72942e-06 ; scaled +CH2 N 1 0.0042656912 8.876044e-06 +CH2_ N 1 0.0030163 6.27631e-06 ; scaled +CH2 N_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ N_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NT 1 0.0042656912 8.876044e-06 +CH2_ NT 1 0.0030163 6.27631e-06 ; scaled +CH2 NT_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NT_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NL 1 0.0042656912 8.876044e-06 +CH2_ NL 1 0.0030163 6.27631e-06 ; scaled +CH2 NL_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NL_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NR 1 0.0042656912 8.876044e-06 +CH2_ NR 1 0.0030163 6.27631e-06 ; scaled +CH2 NR_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NR_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NZ 1 0.0042656912 8.876044e-06 +CH2_ NZ 1 0.0030163 6.27631e-06 ; scaled +CH2 NZ_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NZ_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NE 1 0.0042656912 8.876044e-06 +CH2_ NE 1 0.0030163 6.27631e-06 ; scaled +CH2 NE_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NE_ 1 0.00213285 4.43802e-06 ; scaled +CH2 C 1 0.0041809996 1.2949816e-05 +CH2_ C 1 0.00295641 9.1569e-06 ; scaled +CH2 C_ 1 0.00295641 9.1569e-06 ; scaled +CH2_ C_ 1 0.0020905 6.47491e-06 ; scaled +CH2 CH0 1 0.0042311232 8.351524e-05 +CH2_ CH0 1 0.00299186 5.90542e-05 ; scaled +CH2 CH0_ 1 0.00299186 5.90542e-05 ; scaled +CH2_ CH0_ 1 0.00211556 4.17576e-05 ; scaled +CH2 CH1 1 0.006732118 5.74058e-05 +CH2_ CH1 1 0.00476033 4.0592e-05 ; scaled +CH2 CH1_ 1 0.00476033 4.0592e-05 ; scaled +CH2_ CH1_ 1 0.00336606 2.87029e-05 ; scaled +CH3 O 1 0.004663258 5.162e-06 +CH3_ O 1 0.00329742 3.65009e-06 ; scaled +CH3 O_ 1 0.00329742 3.65009e-06 ; scaled +CH3_ O_ 1 0.00233163 2.581e-06 ; scaled +CH3 OM 1 0.004663258 4.4449982e-06 +CH3_ OM 1 0.00329742 3.14309e-06 ; scaled +CH3 OM_ 1 0.00329742 3.14309e-06 ; scaled +CH3_ OM_ 1 0.00233163 2.2225e-06 ; scaled +CH3 OA 1 0.004663258 5.6782e-06 +CH3_ OA 1 0.00329742 4.01509e-06 ; scaled +CH3 OA_ 1 0.00329742 4.01509e-06 ; scaled +CH3_ OA_ 1 0.00233163 2.8391e-06 ; scaled +CH3 OE 1 0.004663258 5.6782e-06 +CH3_ OE 1 0.00329742 4.01509e-06 ; scaled +CH3 OE_ 1 0.00329742 4.01509e-06 ; scaled +CH3_ OE_ 1 0.00233163 2.8391e-06 ; scaled +CH3 OW 1 0.005016238 8.377926e-06 +CH3_ OW 1 0.00354702 5.92409e-06 ; scaled +CH3 OW_ 1 0.00354702 5.92409e-06 ; scaled +CH3_ OW_ 1 0.00250812 4.18896e-06 ; scaled +CH3 N 1 0.004839748 7.861726e-06 +CH3_ N 1 0.00342222 5.55908e-06 ; scaled +CH3 N_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ N_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NT 1 0.004839748 7.861726e-06 +CH3_ NT 1 0.00342222 5.55908e-06 ; scaled +CH3 NT_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NT_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NL 1 0.004839748 7.861726e-06 +CH3_ NL 1 0.00342222 5.55908e-06 ; scaled +CH3 NL_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NL_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NR 1 0.004839748 7.861726e-06 +CH3_ NR 1 0.00342222 5.55908e-06 ; scaled +CH3 NR_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NR_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NZ 1 0.004839748 7.861726e-06 +CH3_ NZ 1 0.00342222 5.55908e-06 ; scaled +CH3 NZ_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NZ_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NE 1 0.004839748 7.861726e-06 +CH3_ NE 1 0.00342222 5.55908e-06 ; scaled +CH3 NE_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NE_ 1 0.00241987 3.93086e-06 ; scaled +CH3 C 1 0.004743659 1.1469964e-05 +CH3_ C 1 0.00335427 8.11049e-06 ; scaled +CH3 C_ 1 0.00335427 8.11049e-06 ; scaled +CH3_ C_ 1 0.00237183 5.73498e-06 ; scaled +CH3 CH0 1 0.004800528 7.397146e-05 +CH3_ CH0 1 0.00339449 5.23057e-05 ; scaled +CH3 CH0_ 1 0.00339449 5.23057e-05 ; scaled +CH3_ CH0_ 1 0.00240026 3.69857e-05 ; scaled +CH3 CH1 1 0.007638095 5.08457e-05 +CH3_ CH1 1 0.00540095 3.59533e-05 ; scaled +CH3 CH1_ 1 0.00540095 3.59533e-05 ; scaled +CH3_ CH1_ 1 0.00381905 2.54229e-05 ; scaled +CH3 CH2 1 0.008473481 3.0084136e-05 +CH3_ CH2 1 0.00599166 2.12727e-05 ; scaled +CH3 CH2_ 1 0.00599166 2.12727e-05 ; scaled +CH3_ CH2_ 1 0.00423674 1.50421e-05 ; scaled +CH4 O 1 0.005459888 5.862e-06 +CH4_ O 1 0.00386072 4.14506e-06 ; scaled +CH4 O_ 1 0.00386072 4.14506e-06 ; scaled +CH4_ O_ 1 0.00272994 2.931e-06 ; scaled +CH4 OM 1 0.005459888 5.0477682e-06 +CH4_ OM 1 0.00386072 3.56931e-06 ; scaled +CH4 OM_ 1 0.00386072 3.56931e-06 ; scaled +CH4_ OM_ 1 0.00272994 2.52388e-06 ; scaled +CH4 OA 1 0.005459888 6.4482e-06 +CH4_ OA 1 0.00386072 4.55957e-06 ; scaled +CH4 OA_ 1 0.00386072 4.55957e-06 ; scaled +CH4_ OA_ 1 0.00272994 3.2241e-06 ; scaled +CH4 OE 1 0.005459888 6.4482e-06 +CH4_ OE 1 0.00386072 4.55957e-06 ; scaled +CH4 OE_ 1 0.00386072 4.55957e-06 ; scaled +CH4_ OE_ 1 0.00272994 3.2241e-06 ; scaled +CH4 OW 1 0.005873168 9.514026e-06 +CH4_ OW 1 0.00415296 6.72743e-06 ; scaled +CH4 OW_ 1 0.00415296 6.72743e-06 ; scaled +CH4_ OW_ 1 0.00293658 4.75701e-06 ; scaled +CH4 N 1 0.005666528 8.927826e-06 +CH4_ N 1 0.00400684 6.31293e-06 ; scaled +CH4 N_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ N_ 1 0.00283326 4.46391e-06 ; scaled +CH4 NT 1 0.005666528 8.927826e-06 +CH4_ NT 1 0.00400684 6.31293e-06 ; scaled +CH4 NT_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ NT_ 1 0.00283326 4.46391e-06 ; scaled +CH4 NL 1 0.005666528 8.927826e-06 +CH4_ NL 1 0.00400684 6.31293e-06 ; scaled +CH4 NL_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ NL_ 1 0.00283326 4.46391e-06 ; scaled +CH4 NR 1 0.005666528 8.927826e-06 +CH4_ NR 1 0.00400684 6.31293e-06 ; scaled +CH4 NR_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ NR_ 1 0.00283326 4.46391e-06 ; scaled +CH4 NZ 1 0.005666528 8.927826e-06 +CH4_ NZ 1 0.00400684 6.31293e-06 ; scaled +CH4 NZ_ 1 0.00400684 6.31293e-06 ; 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scaled +CH2r O 1 0.0040730384 5.297e-06 +CH2r_ O 1 0.00288007 3.74554e-06 ; scaled +CH2r O_ 1 0.00288007 3.74554e-06 ; scaled +CH2r_ O_ 1 0.00203652 2.6485e-06 ; scaled +CH2r OM 1 0.0040730384 4.5612467e-06 +CH2r_ OM 1 0.00288007 3.22529e-06 ; scaled +CH2r OM_ 1 0.00288007 3.22529e-06 ; scaled +CH2r_ OM_ 1 0.00203652 2.28062e-06 ; scaled +CH2r OA 1 0.0040730384 5.8267e-06 +CH2r_ OA 1 0.00288007 4.1201e-06 ; scaled +CH2r OA_ 1 0.00288007 4.1201e-06 ; scaled +CH2r_ OA_ 1 0.00203652 2.91335e-06 ; scaled +CH2r OE 1 0.0040730384 5.8267e-06 +CH2r_ OE 1 0.00288007 4.1201e-06 ; scaled +CH2r OE_ 1 0.00288007 4.1201e-06 ; scaled +CH2r_ OE_ 1 0.00203652 2.91335e-06 ; scaled +CH2r OW 1 0.0043813424 8.597031e-06 +CH2r_ OW 1 0.00309808 6.07902e-06 ; scaled +CH2r OW_ 1 0.00309808 6.07902e-06 ; scaled +CH2r_ OW_ 1 0.00219067 4.29852e-06 ; scaled +CH2r N 1 0.0042271904 8.067331e-06 +CH2r_ N 1 0.00298907 5.70446e-06 ; scaled +CH2r N_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ N_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NT 1 0.0042271904 8.067331e-06 +CH2r_ NT 1 0.00298907 5.70446e-06 ; scaled +CH2r NT_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NT_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NL 1 0.0042271904 8.067331e-06 +CH2r_ NL 1 0.00298907 5.70446e-06 ; scaled +CH2r NL_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NL_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NR 1 0.0042271904 8.067331e-06 +CH2r_ NR 1 0.00298907 5.70446e-06 ; scaled +CH2r NR_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NR_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NZ 1 0.0042271904 8.067331e-06 +CH2r_ NZ 1 0.00298907 5.70446e-06 ; scaled +CH2r NZ_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NZ_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NE 1 0.0042271904 8.067331e-06 +CH2r_ NE 1 0.00298907 5.70446e-06 ; scaled +CH2r NE_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NE_ 1 0.0021136 4.03367e-06 ; scaled +CH2r C 1 0.0041432632 1.1769934e-05 +CH2r_ C 1 0.00292973 8.3226e-06 ; scaled +CH2r C_ 1 0.00292973 8.3226e-06 ; scaled +CH2r_ C_ 1 0.00207163 5.88497e-06 ; scaled +CH2r CH0 1 0.0041929344 7.590601e-05 +CH2r_ CH0 1 0.00296485 5.36737e-05 ; scaled +CH2r CH0_ 1 0.00296485 5.36737e-05 ; scaled +CH2r_ CH0_ 1 0.00209647 3.7953e-05 ; scaled +CH2r CH1 1 0.006671356 5.217545e-05 +CH2r_ CH1 1 0.00471736 3.68936e-05 ; scaled +CH2r CH1_ 1 0.00471736 3.68936e-05 ; scaled +CH2r_ CH1_ 1 0.00333568 2.60877e-05 ; scaled +CH2r CH2 1 0.0074010088 3.0870916e-05 +CH2r_ CH2 1 0.0052333 2.1829e-05 ; scaled +CH2r CH2_ 1 0.0052333 2.1829e-05 ; scaled +CH2r_ CH2_ 1 0.0037005 1.54355e-05 ; scaled +CH2r CH3 1 0.008397002 2.7343114e-05 +CH2r_ CH3 1 0.00593758 1.93345e-05 ; scaled +CH2r CH3_ 1 0.00593758 1.93345e-05 ; scaled +CH2r_ CH3_ 1 0.0041985 1.36716e-05 ; scaled +CH2r CH4 1 0.009831472 3.1051014e-05 +CH2r_ CH4 1 0.0069519 2.19564e-05 ; scaled +CH2r CH4_ 1 0.0069519 2.19564e-05 ; scaled +CH2r_ CH4_ 1 0.00491574 1.55255e-05 ; scaled +CR1 O 1 0.00353133 3.888e-06 +CR1_ O 1 0.00249703 2.74923e-06 ; scaled +CR1 O_ 1 0.00249703 2.74923e-06 ; scaled +CR1_ O_ 1 0.00176567 1.944e-06 ; 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scaled +CR1 NL_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ NL_ 1 0.00183249 2.96071e-06 ; scaled +CR1 NR 1 0.00366498 5.921424e-06 +CR1_ NR 1 0.00259153 4.18708e-06 ; scaled +CR1 NR_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ NR_ 1 0.00183249 2.96071e-06 ; scaled +CR1 NZ 1 0.00366498 5.921424e-06 +CR1_ NZ 1 0.00259153 4.18708e-06 ; scaled +CR1 NZ_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ NZ_ 1 0.00183249 2.96071e-06 ; scaled +CR1 NE 1 0.00366498 5.921424e-06 +CR1_ NE 1 0.00259153 4.18708e-06 ; scaled +CR1 NE_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ NE_ 1 0.00183249 2.96071e-06 ; scaled +CR1 C 1 0.003592215 8.639136e-06 +CR1_ C 1 0.00254008 6.10879e-06 ; scaled +CR1 C_ 1 0.00254008 6.10879e-06 ; scaled +CR1_ C_ 1 0.00179611 4.31957e-06 ; scaled +CR1 CH0 1 0.00363528 5.571504e-05 +CR1_ CH0 1 0.00257053 3.93965e-05 ; scaled +CR1 CH0_ 1 0.00257053 3.93965e-05 ; scaled +CR1_ CH0_ 1 0.00181764 2.78575e-05 ; scaled +CR1 CH1 1 0.005784075 3.82968e-05 +CR1_ CH1 1 0.00408996 2.70799e-05 ; scaled +CR1 CH1_ 1 0.00408996 2.70799e-05 ; scaled +CR1_ CH1_ 1 0.00289204 1.91484e-05 ; scaled +CR1 CH2 1 0.006416685 2.2659264e-05 +CR1_ CH2 1 0.00453728 1.60225e-05 ; scaled +CR1 CH2_ 1 0.00453728 1.60225e-05 ; scaled +CR1_ CH2_ 1 0.00320834 1.13296e-05 ; scaled +CR1 CH3 1 0.0072802125 2.0069856e-05 +CR1_ CH3 1 0.00514789 1.41915e-05 ; scaled +CR1 CH3_ 1 0.00514789 1.41915e-05 ; scaled +CR1_ CH3_ 1 0.00364011 1.00349e-05 ; scaled +CR1 CH4 1 0.0085239 2.2791456e-05 +CR1_ CH4 1 0.00602731 1.6116e-05 ; scaled +CR1 CH4_ 1 0.00602731 1.6116e-05 ; scaled +CR1_ CH4_ 1 0.00426195 1.13957e-05 ; scaled +CR1 CH2r 1 0.00635877 2.0594736e-05 +CR1_ CH2r 1 0.00449633 1.45627e-05 ; scaled +CR1 CH2r_ 1 0.00449633 1.45627e-05 ; scaled +CR1_ CH2r_ 1 0.00317938 1.02974e-05 ; scaled +HC O 1 0.000437552 1.23e-07 +HC_ O 1 0.000309396 8.69741e-08 ; scaled +HC O_ 1 0.000309396 8.69741e-08 ; scaled +HC_ O_ 1 0.000218776 6.15e-08 ; scaled +HC OM 1 0.000437552 1.059153e-07 +HC_ OM 1 0.000309396 7.48934e-08 ; scaled +HC OM_ 1 0.000309396 7.48934e-08 ; scaled +HC_ OM_ 1 0.000218776 5.29576e-08 ; scaled +HC OA 1 0.000437552 1.353e-07 +HC_ OA 1 0.000309396 9.56715e-08 ; scaled +HC OA_ 1 0.000309396 9.56715e-08 ; scaled +HC_ OA_ 1 0.000218776 6.765e-08 ; scaled +HC OE 1 0.000437552 1.353e-07 +HC_ OE 1 0.000309396 9.56715e-08 ; scaled +HC OE_ 1 0.000309396 9.56715e-08 ; scaled +HC_ OE_ 1 0.000218776 6.765e-08 ; scaled +HC OW 1 0.000470672 1.99629e-07 +HC_ OW 1 0.000332815 1.41159e-07 ; scaled +HC OW_ 1 0.000332815 1.41159e-07 ; scaled +HC_ OW_ 1 0.000235336 9.98145e-08 ; scaled +HC N 1 0.000454112 1.87329e-07 +HC_ N 1 0.000321106 1.32462e-07 ; scaled +HC N_ 1 0.000321106 1.32462e-07 ; scaled +HC_ N_ 1 0.000227056 9.36645e-08 ; scaled +HC NT 1 0.000454112 1.87329e-07 +HC_ NT 1 0.000321106 1.32462e-07 ; scaled +HC NT_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NT_ 1 0.000227056 9.36645e-08 ; scaled +HC NL 1 0.000454112 1.87329e-07 +HC_ NL 1 0.000321106 1.32462e-07 ; scaled +HC NL_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NL_ 1 0.000227056 9.36645e-08 ; scaled +HC NR 1 0.000454112 1.87329e-07 +HC_ NR 1 0.000321106 1.32462e-07 ; scaled +HC NR_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NR_ 1 0.000227056 9.36645e-08 ; scaled +HC NZ 1 0.000454112 1.87329e-07 +HC_ NZ 1 0.000321106 1.32462e-07 ; scaled +HC NZ_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NZ_ 1 0.000227056 9.36645e-08 ; scaled +HC NE 1 0.000454112 1.87329e-07 +HC_ NE 1 0.000321106 1.32462e-07 ; scaled +HC NE_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NE_ 1 0.000227056 9.36645e-08 ; scaled +HC C 1 0.000445096 2.73306e-07 +HC_ C 1 0.00031473 1.93257e-07 ; scaled +HC C_ 1 0.00031473 1.93257e-07 ; scaled +HC_ C_ 1 0.000222548 1.36653e-07 ; scaled +HC CH0 1 0.000450432 1.76259e-06 +HC_ CH0 1 0.000318504 1.24634e-06 ; scaled +HC CH0_ 1 0.000318504 1.24634e-06 ; scaled +HC_ CH0_ 1 0.000225216 8.81295e-07 ; scaled +HC CH1 1 0.00071668 1.21155e-06 +HC_ CH1 1 0.000506769 8.56695e-07 ; scaled +HC CH1_ 1 0.000506769 8.56695e-07 ; scaled +HC_ CH1_ 1 0.00035834 6.05775e-07 ; scaled +HC CH2 1 0.000795064 7.16844e-07 +HC_ CH2 1 0.000562195 5.06885e-07 ; scaled +HC CH2_ 1 0.000562195 5.06885e-07 ; 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scaled +F_ P_ 1 0.00208322 2.8902e-06 ; scaled +F AR 1 0.002716428 2.7369636e-06 +F_ AR 1 0.0019208 1.93533e-06 ; scaled +F AR_ 1 0.0019208 1.93533e-06 ; scaled +F_ AR_ 1 0.00135821 1.36848e-06 ; scaled +CL O 1 0.0044525672 3.911e-06 +CL_ O 1 0.00314844 2.76549e-06 ; scaled +CL O_ 1 0.00314844 2.76549e-06 ; scaled +CL_ O_ 1 0.00222628 1.9555e-06 ; scaled +CL OM 1 0.0044525672 3.3677621e-06 +CL_ OM 1 0.00314844 2.38137e-06 ; scaled +CL OM_ 1 0.00314844 2.38137e-06 ; scaled +CL_ OM_ 1 0.00222628 1.68388e-06 ; scaled +CL OA 1 0.0044525672 4.798797e-06 +CL_ OA 1 0.00314844 3.39326e-06 ; scaled +CL OA_ 1 0.00314844 3.39326e-06 ; scaled +CL_ OA_ 1 0.00222628 2.3994e-06 ; scaled +CL OE 1 0.0044525672 4.3021e-06 +CL_ OE 1 0.00314844 3.04204e-06 ; scaled +CL OE_ 1 0.00314844 3.04204e-06 ; scaled +CL_ OE_ 1 0.00222628 2.15105e-06 ; scaled +CL OW 1 0.0047895992 6.347553e-06 +CL_ OW 1 0.00338676 4.4884e-06 ; scaled +CL OW_ 1 0.00338676 4.4884e-06 ; scaled +CL_ OW_ 1 0.0023948 3.17378e-06 ; scaled +CL N 1 0.0046210832 7.599073e-06 +CL_ N 1 0.0032676 5.37336e-06 ; scaled +CL N_ 1 0.0032676 5.37336e-06 ; scaled +CL_ N_ 1 0.00231054 3.79954e-06 ; scaled +CL NT 1 0.0046210832 8.79975e-06 +CL_ NT 1 0.0032676 6.22236e-06 ; scaled +CL NT_ 1 0.0032676 6.22236e-06 ; scaled +CL_ NT_ 1 0.00231054 4.39987e-06 ; scaled +CL NL 1 0.0046210832 1.1998948e-05 +CL_ NL 1 0.0032676 8.48454e-06 ; scaled +CL NL_ 1 0.0032676 8.48454e-06 ; scaled +CL_ NL_ 1 0.00231054 5.99947e-06 ; scaled +CL NR 1 0.0046210832 7.200151e-06 +CL_ NR 1 0.0032676 5.09128e-06 ; scaled +CL NR_ 1 0.0032676 5.09128e-06 ; scaled +CL_ NR_ 1 0.00231054 3.60008e-06 ; scaled +CL NZ 1 0.0046210832 8.400828e-06 +CL_ NZ 1 0.0032676 5.94028e-06 ; scaled +CL NZ_ 1 0.0032676 5.94028e-06 ; scaled +CL_ NZ_ 1 0.00231054 4.20041e-06 ; scaled +CL NE 1 0.0046210832 7.759424e-06 +CL_ NE 1 0.0032676 5.48674e-06 ; scaled +CL NE_ 1 0.0032676 5.48674e-06 ; scaled +CL_ NE_ 1 0.00231054 3.87971e-06 ; scaled +CL C 1 0.0045293356 8.690242e-06 +CL_ C 1 0.00320272 6.14493e-06 ; scaled +CL C_ 1 0.00320272 6.14493e-06 ; scaled +CL_ C_ 1 0.00226467 4.34512e-06 ; scaled +CL CH0 1 0.0045836352 5.604463e-05 +CL_ CH0 1 0.00324112 3.96295e-05 ; scaled +CL CH0_ 1 0.00324112 3.96295e-05 ; scaled +CL_ CH0_ 1 0.00229182 2.80223e-05 ; scaled +CL CH1 1 0.007292998 3.852335e-05 +CL_ CH1 1 0.00515693 2.72401e-05 ; scaled +CL CH1_ 1 0.00515693 2.72401e-05 ; scaled +CL_ CH1_ 1 0.0036465 1.92617e-05 ; scaled +CL CH2 1 0.0080906404 2.2793308e-05 +CL_ CH2 1 0.00572095 1.61173e-05 ; scaled +CL CH2_ 1 0.00572095 1.61173e-05 ; scaled +CL_ CH2_ 1 0.00404532 1.13967e-05 ; scaled +CL CH3 1 0.009179441 2.0188582e-05 +CL_ CH3 1 0.00649084 1.42755e-05 ; scaled +CL CH3_ 1 0.00649084 1.42755e-05 ; scaled +CL_ CH3_ 1 0.00458972 1.00943e-05 ; scaled +CL CH4 1 0.010747576 2.2926282e-05 +CL_ CH4 1 0.00759968 1.62113e-05 ; scaled +CL CH4_ 1 0.00759968 1.62113e-05 ; scaled +CL_ CH4_ 1 0.00537379 1.14631e-05 ; scaled +CL CH2r 1 0.0080176168 2.0716567e-05 +CL_ CH2r 1 0.00566931 1.46488e-05 ; scaled +CL CH2r_ 1 0.00566931 1.46488e-05 ; scaled +CL_ CH2r_ 1 0.00400881 1.03583e-05 ; scaled +CL CR1 1 0.006951285 1.5205968e-05 +CL_ CR1 1 0.0049153 1.07522e-05 ; scaled +CL CR1_ 1 0.0049153 1.07522e-05 ; scaled +CL_ CR1_ 1 0.00347564 7.60298e-06 ; scaled +CL HC 1 0.000861304 4.81053e-07 +CL_ HC 1 0.000609034 3.40156e-07 ; scaled +CL HC_ 1 0.000609034 3.40156e-07 ; scaled +CL_ HC_ 1 0.000430652 2.40527e-07 ; scaled +CL H 1 0 0 +CL_ H 1 0 0 ; scaled +CL H_ 1 0 0 ; scaled +CL_ H_ 1 0 0 ; scaled +CL DUM 1 0 0 +CL_ DUM 1 0 0 ; scaled +CL DUM_ 1 0 0 ; scaled +CL_ DUM_ 1 0 0 ; scaled +CL S 1 0.0093545104 1.4142176e-05 +CL_ S 1 0.00661464 1e-05 ; scaled +CL S_ 1 0.00661464 1e-05 ; scaled +CL_ S_ 1 0.00467726 7.07109e-06 ; scaled +CL CU1+ 1 0.001914529 8.79975e-07 +CL_ CU1+ 1 0.00135378 6.22236e-07 ; scaled +CL CU1+_ 1 0.00135378 6.22236e-07 ; scaled +CL_ CU1+_ 1 0.000957265 4.39987e-07 ; scaled +CL CU2+ 1 0.001914529 1.5999901e-06 +CL_ CU2+ 1 0.00135378 1.13136e-06 ; scaled +CL CU2+_ 1 0.00135378 1.13136e-06 ; scaled +CL_ CU2+_ 1 0.000957265 7.99995e-07 ; scaled +CL FE 1 0 0 +CL_ FE 1 0 0 ; scaled +CL FE_ 1 0 0 ; scaled +CL_ FE_ 1 0 0 ; scaled +CL ZN2+ 1 0.001914529 3.7999276e-07 +CL_ ZN2+ 1 0.00135378 2.68695e-07 ; scaled +CL ZN2+_ 1 0.00135378 2.68695e-07 ; scaled +CL_ ZN2+_ 1 0.000957265 1.89996e-07 ; scaled +CL MG2+ 1 0.0007564496 2.2832418e-07 +CL_ MG2+ 1 0.000534891 1.6145e-07 ; scaled +CL MG2+_ 1 0.000534891 1.6145e-07 ; scaled +CL_ MG2+_ 1 0.000378225 1.14162e-07 ; scaled +CL CA2+ 1 0.002967754 2.7599927e-06 +CL_ CA2+ 1 0.00209852 1.95161e-06 ; scaled +CL CA2+_ 1 0.00209852 1.95161e-06 ; scaled +CL_ CA2+_ 1 0.00148388 1.38e-06 ; scaled +CL P 1 0.011365468 1.8424721e-05 +CL_ P 1 0.0080366 1.30282e-05 ; scaled +CL P_ 1 0.0080366 1.30282e-05 ; scaled +CL_ P_ 1 0.00568273 9.21236e-06 ; scaled +CL AR 1 0.007410023 1.2272718e-05 +CL_ AR 1 0.00523968 8.67812e-06 ; scaled +CL AR_ 1 0.00523968 8.67812e-06 ; scaled +CL_ AR_ 1 0.00370501 6.13636e-06 ; scaled +CL F 1 0.0032130384 3.4111742e-06 +CL_ F 1 0.00227196 2.41206e-06 ; scaled +CL F_ 1 0.00227196 2.41206e-06 ; scaled +CL_ F_ 1 0.00160652 1.70559e-06 ; scaled +BR O 1 0.007909228 8.092e-06 +BR_ O 1 0.00559267 5.72191e-06 ; scaled +BR O_ 1 0.00559267 5.72191e-06 ; scaled +BR_ O_ 1 0.00395461 4.046e-06 ; scaled +BR OM 1 0.007909228 6.9680212e-06 +BR_ OM 1 0.00559267 4.92714e-06 ; scaled +BR OM_ 1 0.00559267 4.92714e-06 ; scaled +BR_ OM_ 1 0.00395461 3.48401e-06 ; scaled +BR OA 1 0.007909228 9.928884e-06 +BR_ OA 1 0.00559267 7.02078e-06 ; scaled +BR OA_ 1 0.00559267 7.02078e-06 ; scaled +BR_ OA_ 1 0.00395461 4.96444e-06 ; scaled +BR OE 1 0.007909228 8.9012e-06 +BR_ OE 1 0.00559267 6.2941e-06 ; scaled +BR OE_ 1 0.00559267 6.2941e-06 ; scaled +BR_ OE_ 1 0.00395461 4.4506e-06 ; scaled +BR OW 1 0.008507908 1.3133316e-05 +BR_ OW 1 0.006016 9.28666e-06 ; scaled +BR OW_ 1 0.006016 9.28666e-06 ; scaled +BR_ OW_ 1 0.00425395 6.56666e-06 ; scaled +BR N 1 0.008208568 1.5722756e-05 +BR_ N 1 0.00580433 1.11177e-05 ; scaled +BR N_ 1 0.00580433 1.11177e-05 ; scaled +BR_ N_ 1 0.00410428 7.86138e-06 ; scaled +BR NT 1 0.008208568 1.8207e-05 +BR_ NT 1 0.00580433 1.28743e-05 ; scaled +BR NT_ 1 0.00580433 1.28743e-05 ; scaled +BR_ NT_ 1 0.00410428 9.1035e-06 ; scaled +BR NL 1 0.008208568 2.4826256e-05 +BR_ NL 1 0.00580433 1.75548e-05 ; scaled +BR NL_ 1 0.00580433 1.75548e-05 ; scaled +BR_ NL_ 1 0.00410428 1.24131e-05 ; scaled +BR NR 1 0.008208568 1.4897372e-05 +BR_ NR 1 0.00580433 1.0534e-05 ; scaled +BR NR_ 1 0.00580433 1.0534e-05 ; scaled +BR_ NR_ 1 0.00410428 7.44869e-06 ; scaled +BR NZ 1 0.008208568 1.7381616e-05 +BR_ NZ 1 0.00580433 1.22907e-05 ; scaled +BR NZ_ 1 0.00580433 1.22907e-05 ; scaled +BR_ NZ_ 1 0.00410428 8.69081e-06 ; scaled +BR NE 1 0.008208568 1.6054528e-05 +BR_ NE 1 0.00580433 1.13523e-05 ; scaled +BR NE_ 1 0.00580433 1.13523e-05 ; scaled +BR_ NE_ 1 0.00410428 8.02726e-06 ; scaled +BR C 1 0.008045594 1.7980424e-05 +BR_ C 1 0.00568909 1.27141e-05 ; scaled +BR C_ 1 0.00568909 1.27141e-05 ; scaled +BR_ C_ 1 0.0040228 8.99021e-06 ; scaled +BR CH0 1 0.008142048 0.00011595836 +BR_ CH0 1 0.0057573 8.19949e-05 ; scaled +BR CH0_ 1 0.0057573 8.19949e-05 ; scaled +BR_ CH0_ 1 0.00407102 5.79792e-05 ; scaled +BR CH1 1 0.01295477 7.97062e-05 +BR_ CH1 1 0.00916041 5.63608e-05 ; scaled +BR CH1_ 1 0.00916041 5.63608e-05 ; scaled +BR_ CH1_ 1 0.00647738 3.98531e-05 ; scaled +BR CH2 1 0.014371646 4.7160176e-05 +BR_ CH2 1 0.0101623 3.33473e-05 ; scaled +BR CH2_ 1 0.0101623 3.33473e-05 ; scaled +BR_ CH2_ 1 0.00718582 2.35801e-05 ; scaled +BR CH3 1 0.016305715 4.1770904e-05 +BR_ CH3 1 0.0115299 2.95365e-05 ; scaled +BR CH3_ 1 0.0115299 2.95365e-05 ; scaled +BR_ CH3_ 1 0.00815286 2.08855e-05 ; scaled +BR CH4 1 0.01909124 4.7435304e-05 +BR_ CH4 1 0.0134995 3.35418e-05 ; scaled +BR CH4_ 1 0.0134995 3.35418e-05 ; scaled +BR_ CH4_ 1 0.00954562 2.37177e-05 ; scaled +BR CH2r 1 0.014241932 4.2863324e-05 +BR_ CH2r 1 0.0100706 3.03089e-05 ; scaled +BR CH2r_ 1 0.0100706 3.03089e-05 ; scaled +BR_ CH2r_ 1 0.00712097 2.14317e-05 ; scaled +BR CR1 1 0.012347775 3.1461696e-05 +BR_ CR1 1 0.0087312 2.22468e-05 ; scaled +BR CR1_ 1 0.0087312 2.22468e-05 ; scaled +BR_ CR1_ 1 0.00617389 1.57308e-05 ; scaled +BR HC 1 0.00152996 9.95316e-07 +BR_ HC 1 0.00108185 7.03795e-07 ; scaled +BR HC_ 1 0.00108185 7.03795e-07 ; scaled +BR_ HC_ 1 0.00076498 4.97658e-07 ; scaled +BR H 1 0 0 +BR_ H 1 0 0 ; scaled +BR H_ 1 0 0 ; scaled +BR_ H_ 1 0 0 ; scaled +BR DUM 1 0 0 +BR_ DUM 1 0 0 ; scaled +BR DUM_ 1 0 0 ; scaled +BR_ DUM_ 1 0 0 ; scaled +BR S 1 0.016616696 2.9260672e-05 +BR_ S 1 0.0117498 2.06904e-05 ; scaled +BR S_ 1 0.0117498 2.06904e-05 ; scaled +BR_ S_ 1 0.00830835 1.46303e-05 ; scaled +BR CU1+ 1 0.003400835 1.8207e-06 +BR_ CU1+ 1 0.00240475 1.28743e-06 ; scaled +BR CU1+_ 1 0.00240475 1.28743e-06 ; scaled +BR_ CU1+_ 1 0.00170042 9.1035e-07 ; scaled +BR CU2+ 1 0.003400835 3.3104372e-06 +BR_ CU2+ 1 0.00240475 2.34083e-06 ; scaled +BR CU2+_ 1 0.00240475 2.34083e-06 ; scaled +BR_ CU2+_ 1 0.00170042 1.65522e-06 ; scaled +BR FE 1 0 0 +BR_ FE 1 0 0 ; scaled +BR FE_ 1 0 0 ; scaled +BR_ FE_ 1 0 0 ; scaled +BR ZN2+ 1 0.003400835 7.8621872e-07 +BR_ ZN2+ 1 0.00240475 5.55941e-07 ; scaled +BR ZN2+_ 1 0.00240475 5.55941e-07 ; scaled +BR_ ZN2+_ 1 0.00170042 3.93109e-07 ; scaled +BR MG2+ 1 0.001343704 4.7241096e-07 +BR_ MG2+ 1 0.000950142 3.34045e-07 ; scaled +BR MG2+_ 1 0.000950142 3.34045e-07 ; scaled +BR_ MG2+_ 1 0.000671852 2.36205e-07 ; scaled +BR CA2+ 1 0.00527171 5.7105244e-06 +BR_ CA2+ 1 0.00372766 4.03795e-06 ; scaled +BR CA2+_ 1 0.00372766 4.03795e-06 ; scaled +BR_ CA2+_ 1 0.00263585 2.85526e-06 ; scaled +BR P 1 0.02018882 3.8121412e-05 +BR_ P 1 0.0142757 2.69559e-05 ; scaled +BR P_ 1 0.0142757 2.69559e-05 ; scaled +BR_ P_ 1 0.0100944 1.90607e-05 ; scaled +BR AR 1 0.013162645 2.5392696e-05 +BR_ AR 1 0.0093074 1.79553e-05 ; scaled +BR AR_ 1 0.0093074 1.79553e-05 ; scaled +BR_ AR_ 1 0.00658132 1.26963e-05 ; scaled +BR F 1 0.005707416 7.0578424e-06 +BR_ F 1 0.00403575 4.99065e-06 ; scaled +BR F_ 1 0.00403575 4.99065e-06 ; scaled +BR_ F_ 1 0.00285371 3.52892e-06 ; scaled +BR CL 1 0.015569006 3.1647812e-05 +BR_ CL 1 0.0110089 2.23784e-05 ; scaled +BR CL_ 1 0.0110089 2.23784e-05 ; scaled +BR_ CL_ 1 0.0077845 1.58239e-05 ; scaled +CMet O 1 0.0044806276 4.4e-06 +CMet_ O 1 0.00316828 3.11127e-06 ; scaled +CMet O_ 1 0.00316828 3.11127e-06 ; scaled +CMet_ O_ 1 0.00224031 2.2e-06 ; scaled +CMet OM 1 0.0044806276 3.78884e-06 +CMet_ OM 1 0.00316828 2.67911e-06 ; scaled +CMet OM_ 1 0.00316828 2.67911e-06 ; scaled +CMet_ OM_ 1 0.00224031 1.89442e-06 ; scaled +CMet OA 1 0.0044806276 4.84e-06 +CMet_ OA 1 0.00316828 3.4224e-06 ; scaled +CMet OA_ 1 0.00316828 3.4224e-06 ; scaled +CMet_ OA_ 1 0.00224031 2.42e-06 ; scaled +CMet OE 1 0.0044806276 4.84e-06 +CMet_ OE 1 0.00316828 3.4224e-06 ; scaled +CMet OE_ 1 0.00316828 3.4224e-06 ; scaled +CMet_ OE_ 1 0.00224031 2.42e-06 ; scaled +CMet OW 1 0.0048197836 7.1412e-06 +CMet_ OW 1 0.0034081 5.04959e-06 ; scaled +CMet OW_ 1 0.0034081 5.04959e-06 ; scaled +CMet_ OW_ 1 0.00240989 3.5706e-06 ; scaled +CMet N 1 0.0046502056 6.7012e-06 +CMet_ N 1 0.00328819 4.73846e-06 ; scaled +CMet N_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ N_ 1 0.0023251 3.3506e-06 ; scaled +CMet NT 1 0.0046502056 6.7012e-06 +CMet_ NT 1 0.00328819 4.73846e-06 ; scaled +CMet NT_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NT_ 1 0.0023251 3.3506e-06 ; scaled +CMet NL 1 0.0046502056 6.7012e-06 +CMet_ NL 1 0.00328819 4.73846e-06 ; scaled +CMet NL_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NL_ 1 0.0023251 3.3506e-06 ; scaled +CMet NR 1 0.0046502056 6.7012e-06 +CMet_ NR 1 0.00328819 4.73846e-06 ; scaled +CMet NR_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NR_ 1 0.0023251 3.3506e-06 ; scaled +CMet NZ 1 0.0046502056 6.7012e-06 +CMet_ NZ 1 0.00328819 4.73846e-06 ; scaled +CMet NZ_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NZ_ 1 0.0023251 3.3506e-06 ; scaled +CMet NE 1 0.0046502056 6.7012e-06 +CMet_ NE 1 0.00328819 4.73846e-06 ; scaled +CMet NE_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NE_ 1 0.0023251 3.3506e-06 ; scaled +CMet C 1 0.0045578798 9.7768e-06 +CMet_ C 1 0.00322291 6.91324e-06 ; scaled +CMet C_ 1 0.00322291 6.91324e-06 ; scaled +CMet_ C_ 1 0.00227894 4.8884e-06 ; scaled +CMet CH0 1 0.0046125216 6.3052e-05 +CMet_ CH0 1 0.00326155 4.45845e-05 ; scaled +CMet CH0_ 1 0.00326155 4.45845e-05 ; 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scaled +CMet_ CR1_ 1 0.00349755 8.5536e-06 ; scaled +CMet HC 1 0.000866732 5.412e-07 +CMet_ HC 1 0.000612872 3.82686e-07 ; scaled +CMet HC_ 1 0.000612872 3.82686e-07 ; scaled +CMet_ HC_ 1 0.000433366 2.706e-07 ; scaled +CMet H 1 0 0 +CMet_ H 1 0 0 ; scaled +CMet H_ 1 0 0 ; scaled +CMet_ H_ 1 0 0 ; scaled +CMet DUM 1 0 0 +CMet_ DUM 1 0 0 ; scaled +CMet DUM_ 1 0 0 ; scaled +CMet_ DUM_ 1 0 0 ; scaled +CMet S 1 0.0094134632 1.59104e-05 +CMet_ S 1 0.00665632 1.12504e-05 ; scaled +CMet S_ 1 0.00665632 1.12504e-05 ; scaled +CMet_ S_ 1 0.00470673 7.9552e-06 ; scaled +CMet CU1+ 1 0.0019265945 3.14996e-07 +CMet_ CU1+ 1 0.00136231 2.22736e-07 ; scaled +CMet CU1+_ 1 0.00136231 2.22736e-07 ; scaled +CMet_ CU1+_ 1 0.000963297 1.57498e-07 ; scaled +CMet CU2+ 1 0.0019265945 3.14996e-07 +CMet_ CU2+ 1 0.00136231 2.22736e-07 ; scaled +CMet CU2+_ 1 0.00136231 2.22736e-07 ; scaled +CMet_ CU2+_ 1 0.000963297 1.57498e-07 ; scaled +CMet FE 1 0 0 +CMet_ FE 1 0 0 ; scaled +CMet FE_ 1 0 0 ; scaled +CMet_ FE_ 1 0 0 ; 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scaled +NA+_ FE_ 1 0 0 ; scaled +NA+ ZN2+ 1 0.00017360005 1.40882e-08 +NA+_ ZN2+ 1 0.000122754 9.96186e-09 ; scaled +NA+ ZN2+_ 1 0.000122754 9.96186e-09 ; scaled +NA+_ ZN2+_ 1 8.68e-05 7.0441e-09 ; scaled +NA+ MG2+ 1 6.859112e-05 8.4651e-09 +NA+_ MG2+ 1 4.85012e-05 5.98573e-09 ; scaled +NA+ MG2+_ 1 4.85012e-05 5.98573e-09 ; scaled +NA+_ MG2+_ 1 3.42956e-05 4.23255e-09 ; scaled +NA+ CA2+ 1 0.0002691013 1.023265e-07 +NA+_ CA2+ 1 0.000190283 7.23558e-08 ; scaled +NA+ CA2+_ 1 0.000190283 7.23558e-08 ; scaled +NA+_ CA2+_ 1 0.000134551 5.11632e-08 ; scaled +NA+ P 1 0.0010305646 6.83095e-07 +NA+_ P 1 0.000728719 4.83021e-07 ; scaled +NA+ P_ 1 0.000728719 4.83021e-07 ; scaled +NA+_ P_ 1 0.000515282 3.41548e-07 ; scaled +NA+ AR 1 0.00067190435 4.5501e-07 +NA+_ AR 1 0.000475108 3.21741e-07 ; scaled +NA+ AR_ 1 0.000475108 3.21741e-07 ; scaled +NA+_ AR_ 1 0.000335952 2.27505e-07 ; scaled +NA+ F 1 0.00029134248 1.77915e-07 +NA+_ F 1 0.00020601 1.25805e-07 ; scaled +NA+ F_ 1 0.00020601 1.25805e-07 ; 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scaled +CLChl H_ 1 0 0 ; scaled +CLChl_ H_ 1 0 0 ; scaled +CLChl DUM 1 0 0 +CLChl_ DUM 1 0 0 ; scaled +CLChl DUM_ 1 0 0 ; scaled +CLChl_ DUM_ 1 0 0 ; scaled +CLChl S 1 0.0091068087 1.3415722e-05 +CLChl_ S 1 0.00643949 9.48635e-06 ; scaled +CLChl S_ 1 0.00643949 9.48635e-06 ; scaled +CLChl_ S_ 1 0.0045534 6.70786e-06 ; scaled +CLChl CU1+ 1 0.0018638335 2.6560606e-07 +CLChl_ CU1+ 1 0.00131793 1.87812e-07 ; scaled +CLChl CU1+_ 1 0.00131793 1.87812e-07 ; scaled +CLChl_ CU1+_ 1 0.000931917 1.32803e-07 ; scaled +CLChl CU2+ 1 0.0018638335 2.6560606e-07 +CLChl_ CU2+ 1 0.00131793 1.87812e-07 ; scaled +CLChl CU2+_ 1 0.00131793 1.87812e-07 ; scaled +CLChl_ CU2+_ 1 0.000931917 1.32803e-07 ; scaled +CLChl FE 1 0 0 +CLChl_ FE 1 0 0 ; scaled +CLChl FE_ 1 0 0 ; scaled +CLChl_ FE_ 1 0 0 ; scaled +CLChl ZN2+ 1 0.0018638335 3.6047332e-07 +CLChl_ ZN2+ 1 0.00131793 2.54893e-07 ; scaled +CLChl ZN2+_ 1 0.00131793 2.54893e-07 ; scaled +CLChl_ ZN2+_ 1 0.000931917 1.80237e-07 ; scaled +CLChl MG2+ 1 0.00073641928 2.1659564e-07 +CLChl_ MG2+ 1 0.000520727 1.53156e-07 ; scaled +CLChl MG2+_ 1 0.000520727 1.53156e-07 ; scaled +CLChl_ MG2+_ 1 0.00036821 1.08298e-07 ; scaled +CLChl CA2+ 1 0.0028891697 2.6182176e-06 +CLChl_ CA2+ 1 0.00204295 1.85136e-06 ; scaled +CLChl CA2+_ 1 0.00204295 1.85136e-06 ; scaled +CLChl_ CA2+_ 1 0.00144458 1.30911e-06 ; scaled +CLChl P 1 0.011064517 1.7478281e-05 +CLChl_ P 1 0.0078238 1.2359e-05 ; scaled +CLChl P_ 1 0.0078238 1.2359e-05 ; scaled +CLChl_ P_ 1 0.00553226 8.73914e-06 ; scaled +CLChl AR 1 0.0072138101 1.1642294e-05 +CLChl_ AR 1 0.00510093 8.23235e-06 ; scaled +CLChl AR_ 1 0.00510093 8.23235e-06 ; scaled +CLChl_ AR_ 1 0.00360691 5.82115e-06 ; scaled +CLChl F 1 0.0031279591 3.2359492e-06 +CLChl_ F 1 0.0022118 2.28816e-06 ; scaled +CLChl F_ 1 0.0022118 2.28816e-06 ; scaled +CLChl_ F_ 1 0.00156398 1.61797e-06 ; scaled +CLChl CL 1 0.0085326204 1.4510201e-05 +CLChl_ CL 1 0.00603347 1.02603e-05 ; scaled +CLChl CL_ 1 0.00603347 1.02603e-05 ; scaled +CLChl_ CL_ 1 0.00426631 7.2551e-06 ; scaled +CLChl BR 1 0.015156748 3.0022129e-05 +CLChl_ BR 1 0.0107174 2.12289e-05 ; scaled +CLChl BR_ 1 0.0107174 2.12289e-05 ; scaled +CLChl_ BR_ 1 0.00757837 1.50111e-05 ; scaled +CLChl CMet 1 0.0085863936 1.632444e-05 +CLChl_ CMet 1 0.0060715 1.15431e-05 ; scaled +CLChl CMet_ 1 0.0060715 1.15431e-05 ; scaled +CLChl_ CMet_ 1 0.0042932 8.16222e-06 ; scaled +CLChl OMet 1 0.004334666 5.6579025e-06 +CLChl_ OMet 1 0.00306507 4.00074e-06 ; scaled +CLChl OMet_ 1 0.00306507 4.00074e-06 ; scaled +CLChl_ OMet_ 1 0.00216733 2.82895e-06 ; scaled +CLChl NA+ 1 0.00077369595 5.379645e-07 +CLChl_ NA+ 1 0.000547086 3.80398e-07 ; scaled +CLChl NA+_ 1 0.000547086 3.80398e-07 ; scaled +CLChl_ NA+_ 1 0.000386848 2.68982e-07 ; scaled +CLChl CL- 1 0.010709067 3.8362434e-05 +CLChl_ CL- 1 0.00757245 2.71263e-05 ; scaled +CLChl CL-_ 1 0.00757245 2.71263e-05 ; scaled +CLChl_ CL-_ 1 0.00535453 1.91812e-05 ; scaled +CLChl CChl 1 0.0046754 7.4813e-06 +CLChl_ CChl 1 0.00330601 5.29008e-06 ; scaled +CLChl CChl_ 1 0.00330601 5.29008e-06 ; scaled +CLChl_ CChl_ 1 0.0023377 3.74065e-06 ; scaled +HChl O 1 0.0002920184 6.5574e-08 +HChl_ O 1 0.000206488 4.63678e-08 ; scaled +HChl O_ 1 0.000206488 4.63678e-08 ; scaled +HChl_ O_ 1 0.000146009 3.2787e-08 ; scaled +HChl OM 1 0.0002920184 5.6465771e-08 +HChl_ OM 1 0.000206488 3.99273e-08 ; scaled +HChl OM_ 1 0.000206488 3.99273e-08 ; scaled +HChl_ OM_ 1 0.000146009 2.82329e-08 ; scaled +HChl OA 1 0.0002920184 7.21314e-08 +HChl_ OA 1 0.000206488 5.10046e-08 ; scaled +HChl OA_ 1 0.000206488 5.10046e-08 ; scaled +HChl_ OA_ 1 0.000146009 3.60657e-08 ; scaled +HChl OE 1 0.0002920184 7.21314e-08 +HChl_ OE 1 0.000206488 5.10046e-08 ; scaled +HChl OE_ 1 0.000206488 5.10046e-08 ; scaled +HChl_ OE_ 1 0.000146009 3.60657e-08 ; scaled +HChl OW 1 0.0003141224 1.064266e-07 +HChl_ OW 1 0.000222118 7.5255e-08 ; scaled +HChl OW_ 1 0.000222118 7.5255e-08 ; scaled +HChl_ OW_ 1 0.000157061 5.32133e-08 ; scaled +HChl N 1 0.0003030704 9.9869202e-08 +HChl_ N 1 0.000214303 7.06182e-08 ; scaled +HChl N_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ N_ 1 0.000151535 4.99346e-08 ; scaled +HChl NT 1 0.0003030704 9.9869202e-08 +HChl_ NT 1 0.000214303 7.06182e-08 ; scaled +HChl NT_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NT_ 1 0.000151535 4.99346e-08 ; scaled +HChl NL 1 0.0003030704 9.9869202e-08 +HChl_ NL 1 0.000214303 7.06182e-08 ; scaled +HChl NL_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NL_ 1 0.000151535 4.99346e-08 ; scaled +HChl NR 1 0.0003030704 9.9869202e-08 +HChl_ NR 1 0.000214303 7.06182e-08 ; scaled +HChl NR_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NR_ 1 0.000151535 4.99346e-08 ; scaled +HChl NZ 1 0.0003030704 9.9869202e-08 +HChl_ NZ 1 0.000214303 7.06182e-08 ; scaled +HChl NZ_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NZ_ 1 0.000151535 4.99346e-08 ; scaled +HChl NE 1 0.0003030704 9.9869202e-08 +HChl_ NE 1 0.000214303 7.06182e-08 ; scaled +HChl NE_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NE_ 1 0.000151535 4.99346e-08 ; scaled +HChl C 1 0.0002970532 1.4570543e-07 +HChl_ C 1 0.000210048 1.03029e-07 ; scaled +HChl C_ 1 0.000210048 1.03029e-07 ; scaled +HChl_ C_ 1 0.000148527 7.28527e-08 ; scaled +HChl CH0 1 0.0003006144 9.3967542e-07 +HChl_ CH0 1 0.000212566 6.64451e-07 ; scaled +HChl CH0_ 1 0.000212566 6.64451e-07 ; scaled +HChl_ CH0_ 1 0.000150307 4.69838e-07 ; scaled +HChl CH1 1 0.000478306 6.459039e-07 +HChl_ CH1 1 0.000338213 4.56723e-07 ; scaled +HChl CH1_ 1 0.000338213 4.56723e-07 ; scaled +HChl_ CH1_ 1 0.000239153 3.22952e-07 ; scaled +HChl CH2 1 0.0005306188 3.8216527e-07 +HChl_ CH2 1 0.000375204 2.70232e-07 ; scaled +HChl CH2_ 1 0.000375204 2.70232e-07 ; scaled +HChl_ CH2_ 1 0.000265309 1.91083e-07 ; scaled +HChl CH3 1 0.000602027 3.3849299e-07 +HChl_ CH3 1 0.000425697 2.39351e-07 ; scaled +HChl CH3_ 1 0.000425697 2.39351e-07 ; scaled +HChl_ CH3_ 1 0.000301013 1.69246e-07 ; scaled +HChl CH4 1 0.000704872 3.8439479e-07 +HChl_ CH4 1 0.00049842 2.71808e-07 ; scaled +HChl CH4_ 1 0.00049842 2.71808e-07 ; scaled +HChl_ CH4_ 1 0.000352436 1.92197e-07 ; scaled +HChl CH2r 1 0.0005258296 3.4734548e-07 +HChl_ CH2r 1 0.000371818 2.4561e-07 ; scaled +HChl CH2r_ 1 0.000371818 2.4561e-07 ; scaled +HChl_ CH2r_ 1 0.000262915 1.73673e-07 ; scaled +HChl CR1 1 0.000455895 2.5495171e-07 +HChl_ CR1 1 0.000322366 1.80278e-07 ; scaled +HChl CR1_ 1 0.000322366 1.80278e-07 ; scaled +HChl_ CR1_ 1 0.000227947 1.27476e-07 ; scaled +HChl HC 1 5.6488e-05 8.065602e-09 +HChl_ HC 1 3.9943e-05 5.70324e-09 ; scaled +HChl HC_ 1 3.9943e-05 5.70324e-09 ; scaled +HChl_ HC_ 1 2.8244e-05 4.0328e-09 ; scaled +HChl H 1 0 0 +HChl_ H 1 0 0 ; scaled +HChl H_ 1 0 0 ; scaled +HChl_ H_ 1 0 0 ; scaled +HChl DUM 1 0 0 +HChl_ DUM 1 0 0 ; scaled +HChl DUM_ 1 0 0 ; scaled +HChl_ DUM_ 1 0 0 ; scaled +HChl S 1 0.0006135088 2.3711558e-07 +HChl_ S 1 0.000433816 1.67666e-07 ; scaled +HChl S_ 1 0.000433816 1.67666e-07 ; scaled +HChl_ S_ 1 0.000306754 1.18558e-07 ; scaled +HChl CU1+ 1 0.000125563 4.6944427e-09 +HChl_ CU1+ 1 8.87864e-05 3.31947e-09 ; scaled +HChl CU1+_ 1 8.87864e-05 3.31947e-09 ; scaled +HChl_ CU1+_ 1 6.27815e-05 2.34722e-09 ; scaled +HChl CU2+ 1 0.000125563 4.6944427e-09 +HChl_ CU2+ 1 8.87864e-05 3.31947e-09 ; scaled +HChl CU2+_ 1 8.87864e-05 3.31947e-09 ; scaled +HChl_ CU2+_ 1 6.27815e-05 2.34722e-09 ; scaled +HChl FE 1 0 0 +HChl_ FE 1 0 0 ; scaled +HChl FE_ 1 0 0 ; scaled +HChl_ FE_ 1 0 0 ; scaled +HChl ZN2+ 1 0.000125563 6.3711698e-09 +HChl_ ZN2+ 1 8.87864e-05 4.5051e-09 ; scaled +HChl ZN2+_ 1 8.87864e-05 4.5051e-09 ; scaled +HChl_ ZN2+_ 1 6.27815e-05 3.18558e-09 ; scaled +HChl MG2+ 1 4.96112e-05 3.8282101e-09 +HChl_ MG2+ 1 3.50804e-05 2.70695e-09 ; scaled +HChl MG2+_ 1 3.50804e-05 2.70695e-09 ; scaled +HChl_ MG2+_ 1 2.48056e-05 1.91411e-09 ; scaled +HChl CA2+ 1 0.000194638 4.6275572e-08 +HChl_ CA2+ 1 0.00013763 3.27218e-08 ; scaled +HChl CA2+_ 1 0.00013763 3.27218e-08 ; scaled +HChl_ CA2+_ 1 9.7319e-05 2.31378e-08 ; scaled +HChl P 1 0.000745396 3.0891911e-07 +HChl_ P 1 0.000527075 2.18439e-07 ; scaled +HChl P_ 1 0.000527075 2.18439e-07 ; scaled +HChl_ P_ 1 0.000372698 1.5446e-07 ; scaled +HChl AR 1 0.000485981 2.0577121e-07 +HChl_ AR 1 0.00034364 1.45502e-07 ; scaled +HChl AR_ 1 0.00034364 1.45502e-07 ; scaled +HChl_ AR_ 1 0.000242991 1.02886e-07 ; scaled +HChl F 1 0.0002107248 5.7193643e-08 +HChl_ F 1 0.000149005 4.0442e-08 ; scaled +HChl F_ 1 0.000149005 4.0442e-08 ; scaled +HChl_ F_ 1 0.000105362 2.85968e-08 ; scaled +HChl CL 1 0.0005748268 2.5645991e-07 +HChl_ CL 1 0.000406464 1.81345e-07 ; scaled +HChl CL_ 1 0.000406464 1.81345e-07 ; scaled +HChl_ CL_ 1 0.000287413 1.2823e-07 ; scaled +HChl BR 1 0.001021082 5.3062481e-07 +HChl_ BR 1 0.000722014 3.75208e-07 ; scaled +HChl BR_ 1 0.000722014 3.75208e-07 ; scaled +HChl_ BR_ 1 0.000510541 2.65312e-07 ; scaled +HChl CMet 1 0.0005784494 2.885256e-07 +HChl_ CMet 1 0.000409025 2.04018e-07 ; scaled +HChl CMet_ 1 0.000409025 2.04018e-07 ; scaled +HChl_ CMet_ 1 0.000289225 1.44263e-07 ; scaled +HChl OMet 1 0.0002920184 1.0000035e-07 +HChl_ OMet 1 0.000206488 7.07109e-08 ; scaled +HChl OMet_ 1 0.000206488 7.07109e-08 ; scaled +HChl_ OMet_ 1 0.000146009 5.00002e-08 ; scaled +HChl NA+ 1 5.212246e-05 9.50823e-09 +HChl_ NA+ 1 3.68561e-05 6.72333e-09 ; scaled +HChl NA+_ 1 3.68561e-05 6.72333e-09 ; scaled +HChl_ NA+_ 1 2.60612e-05 4.75412e-09 ; scaled +HChl CL- 1 0.00072145 6.7803516e-07 +HChl_ CL- 1 0.000510142 4.79443e-07 ; scaled +HChl CL-_ 1 0.000510142 4.79443e-07 ; scaled +HChl_ CL-_ 1 0.000360725 3.39018e-07 ; scaled +HChl CChl 1 0.0003622 0.1745e-06 +HChl_ CChl 1 0.000256114 1.2339e-07 ; scaled +HChl CChl_ 1 0.000256114 1.2339e-07 ; scaled +HChl_ CChl_ 1 0.0001811 8.725e-08 ; scaled +HChl CLChl 1 0.0006493 0.3266e-06 +HChl_ CLChl 1 0.000459124 2.30941e-07 ; scaled +HChl CLChl_ 1 0.000459124 2.30941e-07 ; scaled +HChl_ CLChl_ 1 0.00032465 1.633e-07 ; scaled +SDmso O 1 0.0048877412 4.6366e-06 +SDmso_ O 1 0.00345615 3.27857e-06 ; scaled +SDmso O_ 1 0.00345615 3.27857e-06 ; scaled +SDmso_ O_ 1 0.00244387 2.3183e-06 ; scaled +SDmso OM 1 0.0048877412 3.9925763e-06 +SDmso_ OM 1 0.00345615 2.82318e-06 ; scaled +SDmso OM_ 1 0.00345615 2.82318e-06 ; scaled +SDmso_ OM_ 1 0.00244387 1.99629e-06 ; scaled +SDmso OA 1 0.0048877412 5.10026e-06 +SDmso_ OA 1 0.00345615 3.60643e-06 ; scaled +SDmso OA_ 1 0.00345615 3.60643e-06 ; scaled +SDmso_ OA_ 1 0.00244387 2.55013e-06 ; scaled +SDmso OE 1 0.0048877412 5.10026e-06 +SDmso_ OE 1 0.00345615 3.60643e-06 ; scaled +SDmso OE_ 1 0.00345615 3.60643e-06 ; scaled +SDmso_ OE_ 1 0.00244387 2.55013e-06 ; scaled +SDmso OW 1 0.0052577132 7.5252018e-06 +SDmso_ OW 1 0.00371776 5.32112e-06 ; scaled +SDmso OW_ 1 0.00371776 5.32112e-06 ; scaled +SDmso_ OW_ 1 0.00262886 3.7626e-06 ; scaled +SDmso N 1 0.0050727272 7.0615418e-06 +SDmso_ N 1 0.00358696 4.99326e-06 ; scaled +SDmso N_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ N_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NT 1 0.0050727272 7.0615418e-06 +SDmso_ NT 1 0.00358696 4.99326e-06 ; scaled +SDmso NT_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NT_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NL 1 0.0050727272 7.0615418e-06 +SDmso_ NL 1 0.00358696 4.99326e-06 ; scaled +SDmso NL_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NL_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NR 1 0.0050727272 7.0615418e-06 +SDmso_ NR 1 0.00358696 4.99326e-06 ; scaled +SDmso NR_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NR_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NZ 1 0.0050727272 7.0615418e-06 +SDmso_ NZ 1 0.00358696 4.99326e-06 ; scaled +SDmso NZ_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NZ_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NE 1 0.0050727272 7.0615418e-06 +SDmso_ NE 1 0.00358696 4.99326e-06 ; scaled +SDmso NE_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NE_ 1 0.00253636 3.53077e-06 ; scaled +SDmso C 1 0.0049720126 1.0302525e-05 +SDmso_ C 1 0.00351574 7.28499e-06 ; scaled +SDmso C_ 1 0.00351574 7.28499e-06 ; scaled +SDmso_ C_ 1 0.00248601 5.15126e-06 ; scaled +SDmso CH0 1 0.0050316192 6.6442478e-05 +SDmso_ CH0 1 0.00355789 4.69819e-05 ; scaled +SDmso CH0_ 1 0.00355789 4.69819e-05 ; scaled +SDmso_ CH0_ 1 0.00251581 3.32212e-05 ; scaled +SDmso CH1 1 0.008005783 4.567051e-05 +SDmso_ CH1 1 0.00566094 3.22939e-05 ; scaled +SDmso CH1_ 1 0.00566094 3.22939e-05 ; scaled +SDmso_ CH1_ 1 0.00400289 2.28353e-05 ; scaled +SDmso CH2 1 0.0088813834 2.7022105e-05 +SDmso_ CH2 1 0.00628009 1.91075e-05 ; scaled +SDmso CH2_ 1 0.00628009 1.91075e-05 ; scaled +SDmso_ CH2_ 1 0.00444069 1.35111e-05 ; scaled +SDmso CH3 1 0.010076599 2.3934129e-05 +SDmso_ CH3 1 0.00712523 1.6924e-05 ; scaled +SDmso CH3_ 1 0.00712523 1.6924e-05 ; scaled +SDmso_ CH3_ 1 0.0050383 1.19671e-05 ; scaled +SDmso CH4 1 0.011797996 2.7179749e-05 +SDmso_ CH4 1 0.00834244 1.9219e-05 ; scaled +SDmso CH4_ 1 0.00834244 1.9219e-05 ; scaled +SDmso_ CH4_ 1 0.005899 1.35899e-05 ; scaled +SDmso CH2r 1 0.0088012228 2.456007e-05 +SDmso_ CH2r 1 0.0062234 1.73666e-05 ; scaled +SDmso CH2r_ 1 0.0062234 1.73666e-05 ; scaled +SDmso_ CH2r_ 1 0.00440061 1.228e-05 ; scaled +SDmso CR1 1 0.0076306725 1.8027101e-05 +SDmso_ CR1 1 0.0053957 1.27471e-05 ; scaled +SDmso CR1_ 1 0.0053957 1.27471e-05 ; scaled +SDmso_ CR1_ 1 0.00381534 9.01355e-06 ; scaled +SDmso HC 1 0.000945484 5.703018e-07 +SDmso_ HC 1 0.000668558 4.03264e-07 ; scaled +SDmso HC_ 1 0.000668558 4.03264e-07 ; scaled +SDmso_ HC_ 1 0.000472742 2.85151e-07 ; scaled +SDmso H 1 0 0 +SDmso_ H 1 0 0 ; scaled +SDmso H_ 1 0 0 ; scaled +SDmso_ H_ 1 0 0 ; scaled +SDmso DUM 1 0 0 +SDmso_ DUM 1 0 0 ; scaled +SDmso DUM_ 1 0 0 ; scaled +SDmso_ DUM_ 1 0 0 ; scaled +SDmso S 1 0.010268778 1.6765946e-05 +SDmso_ S 1 0.00726112 1.18553e-05 ; scaled +SDmso S_ 1 0.00726112 1.18553e-05 ; scaled +SDmso_ S_ 1 0.00513439 8.38297e-06 ; scaled +SDmso CU1+ 1 0.0021016465 3.3193419e-07 +SDmso_ CU1+ 1 0.00148609 2.34713e-07 ; scaled +SDmso CU1+_ 1 0.00148609 2.34713e-07 ; scaled +SDmso_ CU1+_ 1 0.00105082 1.65967e-07 ; scaled +SDmso CU2+ 1 0.0021016465 3.3193419e-07 +SDmso_ CU2+ 1 0.00148609 2.34713e-07 ; scaled +SDmso CU2+_ 1 0.00148609 2.34713e-07 ; scaled +SDmso_ CU2+_ 1 0.00105082 1.65967e-07 ; scaled +SDmso FE 1 0 0 +SDmso_ FE 1 0 0 ; scaled +SDmso FE_ 1 0 0 ; scaled +SDmso_ FE_ 1 0 0 ; scaled +SDmso ZN2+ 1 0.0021016465 4.5049206e-07 +SDmso_ ZN2+ 1 0.00148609 3.18546e-07 ; scaled +SDmso ZN2+_ 1 0.00148609 3.18546e-07 ; scaled +SDmso_ ZN2+_ 1 0.00105082 2.25246e-07 ; scaled +SDmso MG2+ 1 0.0008303816 2.7068471e-07 +SDmso_ MG2+ 1 0.000587168 1.91403e-07 ; scaled +SDmso MG2+_ 1 0.000587168 1.91403e-07 ; scaled +SDmso_ MG2+_ 1 0.000415191 1.35342e-07 ; scaled +SDmso CA2+ 1 0.003257809 3.2720486e-06 +SDmso_ CA2+ 1 0.00230362 2.31369e-06 ; scaled +SDmso CA2+_ 1 0.00230362 2.31369e-06 ; scaled +SDmso_ CA2+_ 1 0.0016289 1.63602e-06 ; scaled +SDmso P 1 0.012476278 2.1843023e-05 +SDmso_ P 1 0.00882206 1.54453e-05 ; scaled +SDmso P_ 1 0.00882206 1.54453e-05 ; scaled +SDmso_ P_ 1 0.00623814 1.09215e-05 ; scaled +SDmso AR 1 0.0081342455 1.4549651e-05 +SDmso_ AR 1 0.00575178 1.02882e-05 ; scaled +SDmso AR_ 1 0.00575178 1.02882e-05 ; scaled +SDmso_ AR_ 1 0.00406712 7.27483e-06 ; scaled +SDmso F 1 0.0035270664 4.0440425e-06 +SDmso_ F 1 0.00249401 2.85957e-06 ; scaled +SDmso F_ 1 0.00249401 2.85957e-06 ; scaled +SDmso_ F_ 1 0.00176353 2.02202e-06 ; scaled +SDmso CL 1 0.0096213274 1.8133743e-05 +SDmso_ CL 1 0.00680331 1.28225e-05 ; scaled +SDmso CL_ 1 0.00680331 1.28225e-05 ; scaled +SDmso_ CL_ 1 0.00481066 9.06687e-06 ; scaled +SDmso BR 1 0.017090651 3.7519367e-05 +SDmso_ BR 1 0.0120849 2.65302e-05 ; scaled +SDmso BR_ 1 0.0120849 2.65302e-05 ; scaled +SDmso_ BR_ 1 0.00854533 1.87597e-05 ; scaled +SDmso CMet 1 0.0096819617 2.040104e-05 +SDmso_ CMet 1 0.00684618 1.44257e-05 ; scaled +SDmso CMet_ 1 0.00684618 1.44257e-05 ; scaled +SDmso_ CMet_ 1 0.00484098 1.02005e-05 ; scaled +SDmso OMet 1 0.0048877412 7.070815e-06 +SDmso_ OMet 1 0.00345615 4.99982e-06 ; scaled +SDmso OMet_ 1 0.00345615 4.99982e-06 ; scaled +SDmso_ OMet_ 1 0.00244387 3.53541e-06 ; scaled +SDmso NA+ 1 0.00087241453 6.72307e-07 +SDmso_ NA+ 1 0.00061689 4.75393e-07 ; scaled +SDmso NA+_ 1 0.00061689 4.75393e-07 ; scaled +SDmso_ NA+_ 1 0.000436207 3.36153e-07 ; scaled +SDmso CL- 1 0.012075475 4.7942444e-05 +SDmso_ CL- 1 0.00853865 3.39004e-05 ; scaled +SDmso CL-_ 1 0.00853865 3.39004e-05 ; scaled +SDmso_ CL-_ 1 0.00603774 2.39712e-05 ; scaled +SDmso CChl 1 0.0052712788 9.3473856e-06 +SDmso_ CChl 1 0.00372736 6.6096e-06 ; scaled +SDmso CChl_ 1 0.00372736 6.6096e-06 ; scaled +SDmso_ CChl_ 1 0.00263564 4.67369e-06 ; scaled +SDmso CLChl 1 0.0093665606 1.720225e-05 +SDmso_ CLChl 1 0.00662316 1.21638e-05 ; scaled +SDmso CLChl_ 1 0.00662316 1.21638e-05 ; scaled +SDmso_ CLChl_ 1 0.00468328 8.60112e-06 ; scaled +SDmso HChl 1 0.0006310078 3.0404041e-07 +SDmso_ HChl 1 0.00044619 2.14989e-07 ; scaled +SDmso HChl_ 1 0.00044619 2.14989e-07 ; scaled +SDmso_ HChl_ 1 0.000315504 1.5202e-07 ; scaled +CDmso O 1 0.004663258 5.162e-06 +CDmso_ O 1 0.00329742 3.65009e-06 ; scaled +CDmso O_ 1 0.00329742 3.65009e-06 ; scaled +CDmso_ O_ 1 0.00233163 2.581e-06 ; scaled +CDmso OM 1 0.004663258 4.4449982e-06 +CDmso_ OM 1 0.00329742 3.14309e-06 ; scaled +CDmso OM_ 1 0.00329742 3.14309e-06 ; scaled +CDmso_ OM_ 1 0.00233163 2.2225e-06 ; scaled +CDmso OA 1 0.004663258 5.6782e-06 +CDmso_ OA 1 0.00329742 4.01509e-06 ; scaled +CDmso OA_ 1 0.00329742 4.01509e-06 ; scaled +CDmso_ OA_ 1 0.00233163 2.8391e-06 ; scaled +CDmso OE 1 0.004663258 5.6782e-06 +CDmso_ OE 1 0.00329742 4.01509e-06 ; scaled +CDmso OE_ 1 0.00329742 4.01509e-06 ; scaled +CDmso_ OE_ 1 0.00233163 2.8391e-06 ; scaled +CDmso OW 1 0.005016238 8.377926e-06 +CDmso_ OW 1 0.00354702 5.92409e-06 ; scaled +CDmso OW_ 1 0.00354702 5.92409e-06 ; scaled +CDmso_ OW_ 1 0.00250812 4.18896e-06 ; scaled +CDmso N 1 0.004839748 7.861726e-06 +CDmso_ N 1 0.00342222 5.55908e-06 ; scaled +CDmso N_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ N_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NT 1 0.004839748 7.861726e-06 +CDmso_ NT 1 0.00342222 5.55908e-06 ; scaled +CDmso NT_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NT_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NL 1 0.004839748 7.861726e-06 +CDmso_ NL 1 0.00342222 5.55908e-06 ; scaled +CDmso NL_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NL_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NR 1 0.004839748 7.861726e-06 +CDmso_ NR 1 0.00342222 5.55908e-06 ; scaled +CDmso NR_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NR_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NZ 1 0.004839748 7.861726e-06 +CDmso_ NZ 1 0.00342222 5.55908e-06 ; scaled +CDmso NZ_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NZ_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NE 1 0.004839748 7.861726e-06 +CDmso_ NE 1 0.00342222 5.55908e-06 ; scaled +CDmso NE_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NE_ 1 0.00241987 3.93086e-06 ; scaled +CDmso C 1 0.004743659 1.1469964e-05 +CDmso_ C 1 0.00335427 8.11049e-06 ; scaled +CDmso C_ 1 0.00335427 8.11049e-06 ; scaled +CDmso_ C_ 1 0.00237183 5.73498e-06 ; scaled +CDmso CH0 1 0.004800528 7.397146e-05 +CDmso_ CH0 1 0.00339449 5.23057e-05 ; scaled +CDmso CH0_ 1 0.00339449 5.23057e-05 ; scaled +CDmso_ CH0_ 1 0.00240026 3.69857e-05 ; scaled +CDmso CH1 1 0.007638095 5.08457e-05 +CDmso_ CH1 1 0.00540095 3.59533e-05 ; scaled +CDmso CH1_ 1 0.00540095 3.59533e-05 ; scaled +CDmso_ CH1_ 1 0.00381905 2.54229e-05 ; scaled +CDmso CH2 1 0.008473481 3.0084136e-05 +CDmso_ CH2 1 0.00599166 2.12727e-05 ; scaled +CDmso CH2_ 1 0.00599166 2.12727e-05 ; scaled +CDmso_ CH2_ 1 0.00423674 1.50421e-05 ; scaled +CDmso CH3 1 0.0096138025 2.6646244e-05 +CDmso_ CH3 1 0.00679798 1.88417e-05 ; scaled +CDmso CH3_ 1 0.00679798 1.88417e-05 ; scaled +CDmso_ CH3_ 1 0.0048069 1.33231e-05 ; scaled +CDmso CH4 1 0.01125614 3.0259644e-05 +CDmso_ CH4 1 0.00795929 2.13968e-05 ; scaled +CDmso CH4_ 1 0.00795929 2.13968e-05 ; scaled +CDmso_ CH4_ 1 0.00562807 1.51298e-05 ; scaled +CDmso CH2r 1 0.008397002 2.7343114e-05 +CDmso_ CH2r 1 0.00593758 1.93345e-05 ; scaled +CDmso CH2r_ 1 0.00593758 1.93345e-05 ; scaled +CDmso_ CH2r_ 1 0.0041985 1.36716e-05 ; scaled +CDmso CR1 1 0.0072802125 2.0069856e-05 +CDmso_ CR1 1 0.00514789 1.41915e-05 ; scaled +CDmso CR1_ 1 0.00514789 1.41915e-05 ; scaled +CDmso_ CR1_ 1 0.00364011 1.00349e-05 ; scaled +CDmso HC 1 0.00090206 6.34926e-07 +CDmso_ HC 1 0.000637853 4.4896e-07 ; scaled +CDmso HC_ 1 0.000637853 4.4896e-07 ; scaled +CDmso_ HC_ 1 0.00045103 3.17463e-07 ; scaled +CDmso H 1 0 0 +CDmso_ H 1 0 0 ; scaled +CDmso H_ 1 0 0 ; scaled +CDmso_ H_ 1 0 0 ; scaled +CDmso DUM 1 0 0 +CDmso_ DUM 1 0 0 ; scaled +CDmso DUM_ 1 0 0 ; scaled +CDmso_ DUM_ 1 0 0 ; scaled +CDmso S 1 0.009797156 1.8665792e-05 +CDmso_ S 1 0.00692764 1.31987e-05 ; scaled +CDmso S_ 1 0.00692764 1.31987e-05 ; scaled +CDmso_ S_ 1 0.00489858 9.3329e-06 ; scaled +CDmso CU1+ 1 0.0020051225 3.6954758e-07 +CDmso_ CU1+ 1 0.00141784 2.6131e-07 ; scaled +CDmso CU1+_ 1 0.00141784 2.6131e-07 ; scaled +CDmso_ CU1+_ 1 0.00100256 1.84774e-07 ; scaled +CDmso CU2+ 1 0.0020051225 3.6954758e-07 +CDmso_ CU2+ 1 0.00141784 2.6131e-07 ; scaled +CDmso CU2+_ 1 0.00141784 2.6131e-07 ; scaled +CDmso_ CU2+_ 1 0.00100256 1.84774e-07 ; scaled +CDmso FE 1 0 0 +CDmso_ FE 1 0 0 ; scaled +CDmso FE_ 1 0 0 ; scaled +CDmso_ FE_ 1 0 0 ; scaled +CDmso ZN2+ 1 0.0020051225 5.0153992e-07 +CDmso_ ZN2+ 1 0.00141784 3.54642e-07 ; scaled +CDmso ZN2+_ 1 0.00141784 3.54642e-07 ; scaled +CDmso_ ZN2+_ 1 0.00100256 2.5077e-07 ; scaled +CDmso MG2+ 1 0.000792244 3.0135756e-07 +CDmso_ MG2+ 1 0.000560201 2.13092e-07 ; scaled +CDmso MG2+_ 1 0.000560201 2.13092e-07 ; scaled +CDmso_ MG2+_ 1 0.000396122 1.50679e-07 ; scaled +CDmso CA2+ 1 0.003108185 3.6428234e-06 +CDmso_ CA2+ 1 0.00219782 2.57587e-06 ; scaled +CDmso CA2+_ 1 0.00219782 2.57587e-06 ; scaled +CDmso_ CA2+_ 1 0.00155409 1.82141e-06 ; scaled +CDmso P 1 0.01190327 2.4318182e-05 +CDmso_ P 1 0.00841688 1.71956e-05 ; scaled +CDmso P_ 1 0.00841688 1.71956e-05 ; scaled +CDmso_ P_ 1 0.00595164 1.21591e-05 ; scaled +CDmso AR 1 0.0077606575 1.6198356e-05 +CDmso_ AR 1 0.00548761 1.1454e-05 ; scaled +CDmso AR_ 1 0.00548761 1.1454e-05 ; scaled +CDmso_ AR_ 1 0.00388033 8.09918e-06 ; scaled +CDmso F 1 0.003365076 4.5022964e-06 +CDmso_ F 1 0.00237947 3.1836e-06 ; scaled +CDmso F_ 1 0.00237947 3.1836e-06 ; scaled +CDmso_ F_ 1 0.00168254 2.25115e-06 ; scaled +CDmso CL 1 0.009179441 2.0188582e-05 +CDmso_ CL 1 0.00649084 1.42755e-05 ; scaled +CDmso CL_ 1 0.00649084 1.42755e-05 ; scaled +CDmso_ CL_ 1 0.00458972 1.00943e-05 ; scaled +CDmso BR 1 0.016305715 4.1770904e-05 +CDmso_ BR 1 0.0115299 2.95365e-05 ; scaled +CDmso BR_ 1 0.0115299 2.95365e-05 ; scaled +CDmso_ BR_ 1 0.00815286 2.08855e-05 ; scaled +CDmso CMet 1 0.0092372905 2.27128e-05 +CDmso_ CMet 1 0.00653175 1.60604e-05 ; scaled +CDmso CMet_ 1 0.00653175 1.60604e-05 ; scaled +CDmso_ CMet_ 1 0.00461865 1.13564e-05 ; scaled +CDmso OMet 1 0.004663258 7.87205e-06 +CDmso_ OMet 1 0.00329742 5.56638e-06 ; scaled +CDmso OMet_ 1 0.00329742 5.56638e-06 ; scaled +CDmso_ OMet_ 1 0.00233163 3.93603e-06 ; scaled +CDmso NA+ 1 0.00083234645 7.4849e-07 +CDmso_ NA+ 1 0.000588558 5.29262e-07 ; scaled +CDmso NA+_ 1 0.000588558 5.29262e-07 ; scaled +CDmso_ NA+_ 1 0.000416173 3.74245e-07 ; scaled +CDmso CL- 1 0.011520875 5.337508e-05 +CDmso_ CL- 1 0.00814649 3.77419e-05 ; scaled +CDmso CL-_ 1 0.00814649 3.77419e-05 ; scaled +CDmso_ CL-_ 1 0.00576044 2.66875e-05 ; scaled +CDmso CChl 1 0.0050291806 1.0406592e-05 +CDmso_ CChl 1 0.00355617 7.35857e-06 ; scaled +CDmso CChl_ 1 0.00355617 7.35857e-06 ; scaled +CDmso_ CChl_ 1 0.00251459 5.2033e-06 ; scaled +CDmso CLChl 1 0.0089363751 1.9151536e-05 +CDmso_ CLChl 1 0.00631897 1.35422e-05 ; scaled +CDmso CLChl_ 1 0.00631897 1.35422e-05 ; scaled +CDmso_ CLChl_ 1 0.00446819 9.57577e-06 ; scaled +CDmso HChl 1 0.000602027 3.3849299e-07 +CDmso_ HChl 1 0.000425697 2.39351e-07 ; scaled +CDmso HChl_ 1 0.000425697 2.39351e-07 ; scaled +CDmso_ HChl_ 1 0.000301013 1.69246e-07 ; scaled +CDmso SDmso 1 0.010076599 2.3934129e-05 +CDmso_ SDmso 1 0.00712523 1.6924e-05 ; scaled +CDmso SDmso_ 1 0.00712523 1.6924e-05 ; scaled +CDmso_ SDmso_ 1 0.0050383 1.19671e-05 ; scaled +ODmso O 1 0.0022663291 8.6686e-07 +ODmso_ O 1 0.00160254 6.12963e-07 ; scaled +ODmso O_ 1 0.00160254 6.12963e-07 ; scaled +ODmso_ O_ 1 0.00113316 4.3343e-07 ; scaled +ODmso OM 1 0.0022663291 7.4645315e-07 +ODmso_ OM 1 0.00160254 5.27822e-07 ; scaled +ODmso OM_ 1 0.00160254 5.27822e-07 ; scaled +ODmso_ OM_ 1 0.00113316 3.73227e-07 ; scaled +ODmso OA 1 0.0022663291 1.380375e-06 +ODmso_ OA 1 0.00160254 9.76073e-07 ; scaled +ODmso OA_ 1 0.00160254 9.76073e-07 ; scaled +ODmso_ OA_ 1 0.00113316 6.90188e-07 ; scaled +ODmso OE 1 0.0022663291 9.53546e-07 +ODmso_ OE 1 0.00160254 6.74259e-07 ; scaled +ODmso OE_ 1 0.00160254 6.74259e-07 ; scaled +ODmso_ OE_ 1 0.00113316 4.76773e-07 ; scaled +ODmso OW 1 0.0024378763 1.825875e-06 +ODmso_ OW 1 0.00172384 1.29109e-06 ; scaled +ODmso OW_ 1 0.00172384 1.29109e-06 ; scaled +ODmso_ OW_ 1 0.00121894 9.12937e-07 ; scaled +ODmso N 1 0.0023521027 2.185875e-06 +ODmso_ N 1 0.00166319 1.54565e-06 ; scaled +ODmso N_ 1 0.00166319 1.54565e-06 ; scaled +ODmso_ N_ 1 0.00117605 1.09294e-06 ; scaled +ODmso NT 1 0.0023521027 2.53125e-06 +ODmso_ NT 1 0.00166319 1.78986e-06 ; scaled +ODmso NT_ 1 0.00166319 1.78986e-06 ; scaled +ODmso_ NT_ 1 0.00117605 1.26563e-06 ; scaled +ODmso NL 1 0.0023521027 3.4515e-06 +ODmso_ NL 1 0.00166319 2.44058e-06 ; scaled +ODmso NL_ 1 0.00166319 2.44058e-06 ; scaled +ODmso_ NL_ 1 0.00117605 1.72575e-06 ; scaled +ODmso NR 1 0.0023521027 2.071125e-06 +ODmso_ NR 1 0.00166319 1.46451e-06 ; scaled +ODmso NR_ 1 0.00166319 1.46451e-06 ; scaled +ODmso_ NR_ 1 0.00117605 1.03556e-06 ; scaled +ODmso NZ 1 0.0023521027 2.4165e-06 +ODmso_ NZ 1 0.00166319 1.70872e-06 ; scaled +ODmso NZ_ 1 0.00166319 1.70872e-06 ; scaled +ODmso_ NZ_ 1 0.00117605 1.20825e-06 ; scaled +ODmso NE 1 0.0023521027 2.232e-06 +ODmso_ NE 1 0.00166319 1.57826e-06 ; scaled +ODmso NE_ 1 0.00166319 1.57826e-06 ; scaled +ODmso_ NE_ 1 0.00117605 1.116e-06 ; scaled +ODmso C 1 0.0023054038 1.9261629e-06 +ODmso_ C 1 0.00163017 1.362e-06 ; scaled +ODmso C_ 1 0.00163017 1.362e-06 ; scaled +ODmso_ C_ 1 0.0011527 9.63081e-07 ; scaled +ODmso CH0 1 0.0023330419 1.2422104e-05 +ODmso_ CH0 1 0.00164971 8.78375e-06 ; scaled +ODmso CH0_ 1 0.00164971 8.78375e-06 ; scaled +ODmso_ CH0_ 1 0.00116652 6.21105e-06 ; scaled +ODmso CH1 1 0.0037120908 8.538571e-06 +ODmso_ CH1 1 0.00262484 6.03768e-06 ; scaled +ODmso CH1_ 1 0.00262484 6.03768e-06 ; scaled +ODmso_ CH1_ 1 0.00185605 4.26929e-06 ; scaled +ODmso CH2 1 0.0041180858 5.0520601e-06 +ODmso_ CH2 1 0.00291193 3.57235e-06 ; scaled +ODmso CH2_ 1 0.00291193 3.57235e-06 ; scaled +ODmso_ CH2_ 1 0.00205904 2.52603e-06 ; scaled +ODmso CH3 1 0.0046722786 4.4747313e-06 +ODmso_ CH3 1 0.0033038 3.16411e-06 ; scaled +ODmso CH3_ 1 0.0033038 3.16411e-06 ; scaled +ODmso_ CH3_ 1 0.00233614 2.23737e-06 ; scaled +ODmso CH4 1 0.0054704496 5.0815333e-06 +ODmso_ CH4 1 0.00386819 3.59319e-06 ; scaled +ODmso CH4_ 1 0.00386819 3.59319e-06 ; scaled +ODmso_ CH4_ 1 0.00273522 2.54077e-06 ; scaled +ODmso CH2r 1 0.0040809173 4.5917574e-06 +ODmso_ CH2r 1 0.00288564 3.24686e-06 ; scaled +ODmso CH2r_ 1 0.00288564 3.24686e-06 ; scaled +ODmso_ CH2r_ 1 0.00204046 2.29588e-06 ; scaled +ODmso CR1 1 0.003538161 3.3703517e-06 +ODmso_ CR1 1 0.00250186 2.3832e-06 ; scaled +ODmso CR1_ 1 0.00250186 2.3832e-06 ; scaled +ODmso_ CR1_ 1 0.00176908 1.68518e-06 ; scaled +ODmso HC 1 0.0004383984 1.0662378e-07 +ODmso_ HC 1 0.000309994 7.53944e-08 ; scaled +ODmso HC_ 1 0.000309994 7.53944e-08 ; scaled +ODmso_ HC_ 1 0.000219199 5.33119e-08 ; scaled +ODmso H 1 0 0 +ODmso_ H 1 0 0 ; scaled +ODmso H_ 1 0 0 ; scaled +ODmso_ H_ 1 0 0 ; scaled +ODmso DUM 1 0 0 +ODmso_ DUM 1 0 0 ; scaled +ODmso DUM_ 1 0 0 ; scaled +ODmso_ DUM_ 1 0 0 ; scaled +ODmso S 1 0.0047613878 3.1345658e-06 +ODmso_ S 1 0.00336681 2.21647e-06 ; scaled +ODmso S_ 1 0.00336681 2.21647e-06 ; scaled +ODmso_ S_ 1 0.00238069 1.56728e-06 ; scaled +ODmso CU1+ 1 0.0009744834 2.53125e-07 +ODmso_ CU1+ 1 0.000689064 1.78986e-07 ; scaled +ODmso CU1+_ 1 0.000689064 1.78986e-07 ; scaled +ODmso_ CU1+_ 1 0.000487242 1.26563e-07 ; scaled +ODmso CU2+ 1 0.0009744834 4.602375e-07 +ODmso_ CU2+ 1 0.000689064 3.25437e-07 ; scaled +ODmso CU2+_ 1 0.000689064 3.25437e-07 ; scaled +ODmso_ CU2+_ 1 0.000487242 2.30119e-07 ; scaled +ODmso FE 1 0 0 +ODmso_ FE 1 0 0 ; scaled +ODmso FE_ 1 0 0 ; scaled +ODmso_ FE_ 1 0 0 ; scaled +ODmso ZN2+ 1 0.0009744834 1.09305e-07 +ODmso_ ZN2+ 1 0.000689064 7.72903e-08 ; scaled +ODmso ZN2+_ 1 0.000689064 7.72903e-08 ; scaled +ODmso_ ZN2+_ 1 0.000487242 5.46525e-08 ; scaled +ODmso MG2+ 1 0.00038502816 6.56775e-08 +ODmso_ MG2+ 1 0.000272256 4.6441e-08 ; scaled +ODmso MG2+_ 1 0.000272256 4.6441e-08 ; scaled +ODmso_ MG2+_ 1 0.000192514 3.28388e-08 ; scaled +ODmso CA2+ 1 0.0015105684 7.939125e-07 +ODmso_ CA2+ 1 0.00106813 5.61381e-07 ; scaled +ODmso CA2+_ 1 0.00106813 5.61381e-07 ; scaled +ODmso_ CA2+_ 1 0.000755284 3.96956e-07 ; scaled +ODmso P 1 0.0057849528 5.299875e-06 +ODmso_ P 1 0.00409058 3.74758e-06 ; scaled +ODmso P_ 1 0.00409058 3.74758e-06 ; scaled +ODmso_ P_ 1 0.00289248 2.64994e-06 ; scaled +ODmso AR 1 0.0037716558 2.7202067e-06 +ODmso_ AR 1 0.00266696 1.92348e-06 ; scaled +ODmso AR_ 1 0.00266696 1.92348e-06 ; scaled +ODmso_ AR_ 1 0.00188583 1.3601e-06 ; scaled +ODmso F 1 0.0016354166 7.5607529e-07 +ODmso_ F 1 0.00115641 5.34626e-07 ; scaled +ODmso F_ 1 0.00115641 5.34626e-07 ; scaled +ODmso_ F_ 1 0.000817708 3.78038e-07 ; scaled +ODmso CL 1 0.0044611802 3.3902895e-06 +ODmso_ CL 1 0.00315453 2.3973e-06 ; scaled +ODmso CL_ 1 0.00315453 2.3973e-06 ; scaled +ODmso_ CL_ 1 0.00223059 1.69514e-06 ; scaled +ODmso BR 1 0.0079245276 7.0146311e-06 +ODmso_ BR 1 0.00560349 4.96009e-06 ; scaled +ODmso BR_ 1 0.00560349 4.96009e-06 ; scaled +ODmso_ BR_ 1 0.00396226 3.50732e-06 ; scaled +ODmso CMet 1 0.0044892949 3.814184e-06 +ODmso_ CMet 1 0.00317441 2.69704e-06 ; scaled +ODmso CMet_ 1 0.00317441 2.69704e-06 ; scaled +ODmso_ CMet_ 1 0.00224465 1.90709e-06 ; scaled +ODmso OMet 1 0.0022663291 1.715625e-06 +ODmso_ OMet 1 0.00160254 1.21313e-06 ; scaled +ODmso OMet_ 1 0.00160254 1.21313e-06 ; scaled +ODmso_ OMet_ 1 0.00113316 8.57812e-07 ; scaled +ODmso NA+ 1 0.00040451783 1.63125e-07 +ODmso_ NA+ 1 0.000286037 1.15347e-07 ; scaled +ODmso NA+_ 1 0.000286037 1.15347e-07 ; scaled +ODmso_ NA+_ 1 0.000202259 8.15625e-08 ; scaled +ODmso CL- 1 0.00559911 8.9633324e-06 +ODmso_ CL- 1 0.00395917 6.33803e-06 ; scaled +ODmso CL-_ 1 0.00395917 6.33803e-06 ; scaled +ODmso_ CL-_ 1 0.00279956 4.48167e-06 ; scaled +ODmso CChl 1 0.0024441664 1.7475898e-06 +ODmso_ CChl 1 0.00172829 1.23573e-06 ; scaled +ODmso CChl_ 1 0.00172829 1.23573e-06 ; scaled +ODmso_ CChl_ 1 0.00122208 8.73795e-07 ; scaled +ODmso CLChl 1 0.0043430509 3.2161373e-06 +ODmso_ CLChl 1 0.003071 2.27415e-06 ; scaled +ODmso CLChl_ 1 0.003071 2.27415e-06 ; scaled +ODmso_ CLChl_ 1 0.00217153 1.60807e-06 ; scaled +ODmso HChl 1 0.00029258328 5.6843478e-08 +ODmso_ HChl 1 0.000206888 4.01944e-08 ; scaled +ODmso HChl_ 1 0.000206888 4.01944e-08 ; scaled +ODmso_ HChl_ 1 0.000146292 2.84217e-08 ; scaled +ODmso SDmso 1 0.004897196 4.0192831e-06 +ODmso_ SDmso 1 0.00346284 2.84206e-06 ; scaled +ODmso SDmso_ 1 0.00346284 2.84206e-06 ; scaled +ODmso_ SDmso_ 1 0.0024486 2.00964e-06 ; scaled +ODmso CDmso 1 0.0046722786 4.4747313e-06 +ODmso_ CDmso 1 0.0033038 3.16411e-06 ; scaled +ODmso CDmso_ 1 0.0033038 3.16411e-06 ; scaled +ODmso_ CDmso_ 1 0.00233614 2.23737e-06 ; scaled +CCl4 O 1 0.0024394475 2.7568e-06 +CCl4_ O 1 0.00172495 1.94935e-06 ; scaled +CCl4 O_ 1 0.00172495 1.94935e-06 ; scaled +CCl4_ O_ 1 0.00121972 1.3784e-06 ; scaled +CCl4 OM 1 0.0024394475 2.3738805e-06 +CCl4_ OM 1 0.00172495 1.67859e-06 ; scaled +CCl4 OM_ 1 0.00172495 1.67859e-06 ; scaled +CCl4_ OM_ 1 0.00121972 1.18694e-06 ; scaled +CCl4 OA 1 0.0024394475 3.03248e-06 +CCl4_ OA 1 0.00172495 2.14429e-06 ; scaled +CCl4 OA_ 1 0.00172495 2.14429e-06 ; scaled +CCl4_ OA_ 1 0.00121972 1.51624e-06 ; scaled +CCl4 OE 1 0.0024394475 3.03248e-06 +CCl4_ OE 1 0.00172495 2.14429e-06 ; scaled +CCl4 OE_ 1 0.00172495 2.14429e-06 ; scaled +CCl4_ OE_ 1 0.00121972 1.51624e-06 ; scaled +CCl4 OW 1 0.0026240987 4.4742864e-06 +CCl4_ OW 1 0.00185552 3.1638e-06 ; scaled +CCl4 OW_ 1 0.00185552 3.1638e-06 ; scaled +CCl4_ OW_ 1 0.00131205 2.23714e-06 ; scaled +CCl4 N 1 0.0025317731 4.1986064e-06 +CCl4_ N 1 0.00179023 2.96886e-06 ; scaled +CCl4 N_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ N_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NT 1 0.0025317731 4.1986064e-06 +CCl4_ NT 1 0.00179023 2.96886e-06 ; scaled +CCl4 NT_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NT_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NL 1 0.0025317731 4.1986064e-06 +CCl4_ NL 1 0.00179023 2.96886e-06 ; scaled +CCl4 NL_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NL_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NR 1 0.0025317731 4.1986064e-06 +CCl4_ NR 1 0.00179023 2.96886e-06 ; scaled +CCl4 NR_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NR_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NZ 1 0.0025317731 4.1986064e-06 +CCl4_ NZ 1 0.00179023 2.96886e-06 ; scaled +CCl4 NZ_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NZ_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NE 1 0.0025317731 4.1986064e-06 +CCl4_ NE 1 0.00179023 2.96886e-06 ; scaled +CCl4 NE_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NE_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 C 1 0.002481507 6.1256096e-06 +CCl4_ C 1 0.00175469 4.33146e-06 ; scaled +CCl4 C_ 1 0.00175469 4.33146e-06 ; scaled +CCl4_ C_ 1 0.00124075 3.0628e-06 ; scaled +CCl4 CH0 1 0.0025112563 3.9504944e-05 +CCl4_ CH0 1 0.00177573 2.79342e-05 ; scaled +CCl4 CH0_ 1 0.00177573 2.79342e-05 ; scaled +CCl4_ CH0_ 1 0.00125563 1.97525e-05 ; scaled +CCl4 CH1 1 0.0039956468 2.715448e-05 +CCl4_ CH1 1 0.00282535 1.92011e-05 ; scaled +CCl4 CH1_ 1 0.00282535 1.92011e-05 ; scaled +CCl4_ CH1_ 1 0.00199782 1.35772e-05 ; scaled +CCl4 CH2 1 0.0044326546 1.606663e-05 +CCl4_ CH2 1 0.00313436 1.13608e-05 ; scaled +CCl4 CH2_ 1 0.00313436 1.13608e-05 ; scaled +CCl4_ CH2_ 1 0.00221633 8.03331e-06 ; scaled +CCl4 CH3 1 0.0050291806 1.4230602e-05 +CCl4_ CH3 1 0.00355617 1.00626e-05 ; scaled +CCl4 CH3_ 1 0.00355617 1.00626e-05 ; scaled +CCl4_ CH3_ 1 0.00251459 7.1153e-06 ; scaled +CCl4 CH4 1 0.0058883216 1.6160362e-05 +CCl4_ CH4 1 0.00416367 1.14271e-05 ; scaled +CCl4 CH4_ 1 0.00416367 1.14271e-05 ; scaled +CCl4_ CH4_ 1 0.00294416 8.08018e-06 ; scaled +CCl4 CH2r 1 0.0043926469 1.460277e-05 +CCl4_ CH2r 1 0.00310607 1.03257e-05 ; scaled +CCl4 CH2r_ 1 0.00310607 1.03257e-05 ; scaled +CCl4_ CH2r_ 1 0.00219632 7.30138e-06 ; scaled +CCl4 CR1 1 0.003808431 1.0718438e-05 +CCl4_ CR1 1 0.00269297 7.57908e-06 ; scaled +CCl4 CR1_ 1 0.00269297 7.57908e-06 ; scaled +CCl4_ CR1_ 1 0.00190422 5.35922e-06 ; scaled +CCl4 HC 1 0.0004718864 3.390864e-07 +CCl4_ HC 1 0.000333674 2.3977e-07 ; scaled +CCl4 HC_ 1 0.000333674 2.3977e-07 ; scaled +CCl4_ HC_ 1 0.000235943 1.69543e-07 ; scaled +CCl4 H 1 0 0 +CCl4_ H 1 0 0 ; scaled +CCl4 H_ 1 0 0 ; scaled +CCl4_ H_ 1 0 0 ; scaled +CCl4 DUM 1 0 0 +CCl4_ DUM 1 0 0 ; scaled +CCl4 DUM_ 1 0 0 ; scaled +CCl4_ DUM_ 1 0 0 ; scaled +CCl4 S 1 0.0051250966 9.9685888e-06 +CCl4_ S 1 0.00362399 7.04886e-06 ; scaled +CCl4 S_ 1 0.00362399 7.04886e-06 ; scaled +CCl4_ S_ 1 0.00256255 4.98429e-06 ; scaled +CCl4 CU1+ 1 0.0010489214 1.9735931e-07 +CCl4_ CU1+ 1 0.000741699 1.39554e-07 ; scaled +CCl4 CU1+_ 1 0.000741699 1.39554e-07 ; scaled +CCl4_ CU1+_ 1 0.000524461 9.86797e-08 ; scaled +CCl4 CU2+ 1 0.0010489214 1.9735931e-07 +CCl4_ CU2+ 1 0.000741699 1.39554e-07 ; scaled +CCl4 CU2+_ 1 0.000741699 1.39554e-07 ; scaled +CCl4_ CU2+_ 1 0.000524461 9.86797e-08 ; scaled +CCl4 FE 1 0 0 +CCl4_ FE 1 0 0 ; scaled +CCl4 FE_ 1 0 0 ; scaled +CCl4_ FE_ 1 0 0 ; scaled +CCl4 ZN2+ 1 0.0010489214 2.6785069e-07 +CCl4_ ZN2+ 1 0.000741699 1.89399e-07 ; scaled +CCl4 ZN2+_ 1 0.000741699 1.89399e-07 ; scaled +CCl4_ ZN2+_ 1 0.000524461 1.33925e-07 ; scaled +CCl4 MG2+ 1 0.00041443936 1.6094198e-07 +CCl4_ MG2+ 1 0.000293053 1.13803e-07 ; scaled +CCl4 MG2+_ 1 0.000293053 1.13803e-07 ; scaled +CCl4_ MG2+_ 1 0.00020722 8.0471e-08 ; scaled +CCl4 CA2+ 1 0.0016259564 1.9454738e-06 +CCl4_ CA2+ 1 0.00114972 1.37566e-06 ; scaled +CCl4 CA2+_ 1 0.00114972 1.37566e-06 ; scaled +CCl4_ CA2+_ 1 0.000812978 9.72737e-07 ; scaled +CCl4 P 1 0.0062268488 1.2987285e-05 +CCl4_ P 1 0.00440305 9.1834e-06 ; scaled +CCl4 P_ 1 0.00440305 9.1834e-06 ; scaled +CCl4_ P_ 1 0.00311342 6.49364e-06 ; scaled +CCl4 AR 1 0.0040597618 8.6508384e-06 +CCl4_ AR 1 0.00287069 6.11707e-06 ; scaled +CCl4 AR_ 1 0.00287069 6.11707e-06 ; scaled +CCl4_ AR_ 1 0.00202988 4.32542e-06 ; scaled +CCl4 F 1 0.0017603414 2.404481e-06 +CCl4_ F 1 0.00124475 1.70022e-06 ; scaled +CCl4 F_ 1 0.00124475 1.70022e-06 ; scaled +CCl4_ F_ 1 0.000880171 1.20224e-06 ; scaled +CCl4 CL 1 0.004801957 1.0781845e-05 +CCl4_ CL 1 0.0033955 7.62392e-06 ; scaled +CCl4 CL_ 1 0.0033955 7.62392e-06 ; scaled +CCl4_ CL_ 1 0.00240098 5.39092e-06 ; scaled +CCl4 BR 1 0.0085298596 2.2308026e-05 +CCl4_ BR 1 0.00603152 1.57742e-05 ; scaled +CCl4 BR_ 1 0.00603152 1.57742e-05 ; scaled +CCl4_ BR_ 1 0.00426493 1.1154e-05 ; scaled +CCl4 CMet 1 0.0048322193 1.212992e-05 +CCl4_ CMet 1 0.0034169 8.57715e-06 ; scaled +CCl4 CMet_ 1 0.0034169 8.57715e-06 ; scaled +CCl4_ CMet_ 1 0.00241611 6.06496e-06 ; scaled +CCl4 OMet 1 0.0024394475 4.20412e-06 +CCl4_ OMet 1 0.00172495 2.97276e-06 ; scaled +CCl4 OMet_ 1 0.00172495 2.97276e-06 ; scaled +CCl4_ OMet_ 1 0.00121972 2.10206e-06 ; scaled +CCl4 NA+ 1 0.00043541779 3.99736e-07 +CCl4_ NA+ 1 0.000307887 2.82656e-07 ; scaled +CCl4 NA+_ 1 0.000307887 2.82656e-07 ; scaled +CCl4_ NA+_ 1 0.000217709 1.99868e-07 ; scaled +CCl4 CL- 1 0.00602681 2.8505312e-05 +CCl4_ CL- 1 0.0042616 2.01563e-05 ; scaled +CCl4 CL-_ 1 0.0042616 2.01563e-05 ; scaled +CCl4_ CL-_ 1 0.0030134 1.42527e-05 ; scaled +CCl4 CChl 1 0.0026308693 5.5577088e-06 +CCl4_ CChl 1 0.00186031 3.92989e-06 ; scaled +CCl4 CChl_ 1 0.00186031 3.92989e-06 ; scaled +CCl4_ CChl_ 1 0.00131543 2.77885e-06 ; scaled +CCl4 CLChl 1 0.0046748042 1.0228004e-05 +CCl4_ CLChl 1 0.00330559 7.23229e-06 ; scaled +CCl4 CLChl_ 1 0.00330559 7.23229e-06 ; scaled +CCl4_ CLChl_ 1 0.0023374 5.114e-06 ; scaled +CCl4 HChl 1 0.00031493288 1.807744e-07 +CCl4_ HChl 1 0.000222691 1.27827e-07 ; scaled +CCl4 HChl_ 1 0.000222691 1.27827e-07 ; scaled +CCl4_ HChl_ 1 0.000157466 9.03872e-08 ; scaled +CCl4 SDmso 1 0.0052712788 1.2782179e-05 +CCl4_ SDmso 1 0.00372736 9.03837e-06 ; scaled +CCl4 SDmso_ 1 0.00372736 9.03837e-06 ; scaled +CCl4_ SDmso_ 1 0.00263564 6.39109e-06 ; scaled +CCl4 CDmso 1 0.0050291806 1.4230602e-05 +CCl4_ CDmso 1 0.00355617 1.00626e-05 ; scaled +CCl4 CDmso_ 1 0.00355617 1.00626e-05 ; scaled +CCl4_ CDmso_ 1 0.00251459 7.1153e-06 ; scaled +CCl4 ODmso 1 0.0024441664 2.3897596e-06 +CCl4_ ODmso 1 0.00172829 1.68982e-06 ; scaled +CCl4 ODmso_ 1 0.00172829 1.68982e-06 ; scaled +CCl4_ ODmso_ 1 0.00122208 1.19488e-06 ; scaled +CLCl4 O 1 0.0041472796 3.5732e-06 +CLCl4_ O 1 0.00293257 2.52663e-06 ; scaled +CLCl4 O_ 1 0.00293257 2.52663e-06 ; scaled +CLCl4_ O_ 1 0.00207364 1.7866e-06 ; scaled +CLCl4 OM 1 0.0041472796 3.0768825e-06 +CLCl4_ OM 1 0.00293257 2.17568e-06 ; scaled +CLCl4 OM_ 1 0.00293257 2.17568e-06 ; scaled +CLCl4_ OM_ 1 0.00207364 1.53844e-06 ; scaled +CLCl4 OA 1 0.0041472796 3.93052e-06 +CLCl4_ OA 1 0.00293257 2.7793e-06 ; scaled +CLCl4 OA_ 1 0.00293257 2.7793e-06 ; scaled +CLCl4_ OA_ 1 0.00207364 1.96526e-06 ; scaled +CLCl4 OE 1 0.0041472796 3.93052e-06 +CLCl4_ OE 1 0.00293257 2.7793e-06 ; scaled +CLCl4 OE_ 1 0.00293257 2.7793e-06 ; scaled +CLCl4_ OE_ 1 0.00207364 1.96526e-06 ; scaled +CLCl4 OW 1 0.0044612032 5.7993036e-06 +CLCl4_ OW 1 0.00315455 4.10073e-06 ; scaled +CLCl4 OW_ 1 0.00315455 4.10073e-06 ; scaled +CLCl4_ OW_ 1 0.0022306 2.89965e-06 ; scaled +CLCl4 N 1 0.0043042414 5.4419836e-06 +CLCl4_ N 1 0.00304356 3.84806e-06 ; scaled +CLCl4 N_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ N_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NT 1 0.0043042414 5.4419836e-06 +CLCl4_ NT 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NT_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NT_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NL 1 0.0043042414 5.4419836e-06 +CLCl4_ NL 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NL_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NL_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NR 1 0.0043042414 5.4419836e-06 +CLCl4_ NR 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NR_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NR_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NZ 1 0.0043042414 5.4419836e-06 +CLCl4_ NZ 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NZ_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NZ_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NE 1 0.0043042414 5.4419836e-06 +CLCl4_ NE 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NE_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NE_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 C 1 0.0042187844 7.9396504e-06 +CLCl4_ C 1 0.00298313 5.61418e-06 ; scaled +CLCl4 C_ 1 0.00298313 5.61418e-06 ; scaled +CLCl4_ C_ 1 0.00210939 3.96983e-06 ; scaled +CLCl4 CH0 1 0.004269361 5.1203956e-05 +CLCl4_ CH0 1 0.00301889 3.62067e-05 ; scaled +CLCl4 CH0_ 1 0.00301889 3.62067e-05 ; scaled +CLCl4_ CH0_ 1 0.00213468 2.5602e-05 ; scaled +CLCl4 CH1 1 0.0067929579 3.519602e-05 +CLCl4_ CH1 1 0.00480335 2.48873e-05 ; scaled +CLCl4 CH1_ 1 0.00480335 2.48873e-05 ; scaled +CLCl4_ CH1_ 1 0.00339648 1.7598e-05 ; scaled +CLCl4 CH2 1 0.0075359104 2.082461e-05 +CLCl4_ CH2 1 0.00532869 1.47252e-05 ; scaled +CLCl4 CH2_ 1 0.00532869 1.47252e-05 ; scaled +CLCl4_ CH2_ 1 0.00376796 1.04123e-05 ; scaled +CLCl4 CH3 1 0.008550058 1.8444858e-05 +CLCl4_ CH3 1 0.0060458 1.30425e-05 ; scaled +CLCl4 CH3_ 1 0.0060458 1.30425e-05 ; scaled +CLCl4_ CH3_ 1 0.00427503 9.22243e-06 ; scaled +CLCl4 CH4 1 0.010010675 2.0946098e-05 +CLCl4_ CH4 1 0.00707862 1.48111e-05 ; scaled +CLCl4 CH4_ 1 0.00707862 1.48111e-05 ; scaled +CLCl4_ CH4_ 1 0.00500534 1.0473e-05 ; scaled +CLCl4 CH2r 1 0.0074678936 1.892724e-05 +CLCl4_ CH2r 1 0.0052806 1.33836e-05 ; scaled +CLCl4 CH2r_ 1 0.0052806 1.33836e-05 ; scaled +CLCl4_ CH2r_ 1 0.00373395 9.46362e-06 ; scaled +CLCl4 CR1 1 0.0064746742 1.3892602e-05 +CLCl4_ CR1 1 0.00457829 9.82355e-06 ; scaled +CLCl4 CR1_ 1 0.00457829 9.82355e-06 ; scaled +CLCl4_ CR1_ 1 0.00323734 6.9463e-06 ; scaled +CLCl4 HC 1 0.0008022492 4.395036e-07 +CLCl4_ HC 1 0.000567276 3.10776e-07 ; scaled +CLCl4 HC_ 1 0.000567276 3.10776e-07 ; scaled +CLCl4_ HC_ 1 0.000401125 2.19752e-07 ; scaled +CLCl4 H 1 0 0 +CLCl4_ H 1 0 0 ; scaled +CLCl4 H_ 1 0 0 ; scaled +CLCl4_ H_ 1 0 0 ; scaled +CLCl4 DUM 1 0 0 +CLCl4_ DUM 1 0 0 ; scaled +CLCl4 DUM_ 1 0 0 ; scaled +CLCl4_ DUM_ 1 0 0 ; scaled +CLCl4 S 1 0.0087131239 1.2920691e-05 +CLCl4_ S 1 0.00616111 9.13631e-06 ; scaled +CLCl4 S_ 1 0.00616111 9.13631e-06 ; scaled +CLCl4_ S_ 1 0.00435656 6.46035e-06 ; scaled +CLCl4 CU1+ 1 0.0017832604 2.5580539e-07 +CLCl4_ CU1+ 1 0.00126096 1.80882e-07 ; scaled +CLCl4 CU1+_ 1 0.00126096 1.80882e-07 ; scaled +CLCl4_ CU1+_ 1 0.00089163 1.27903e-07 ; scaled +CLCl4 CU2+ 1 0.0017832604 2.5580539e-07 +CLCl4_ CU2+ 1 0.00126096 1.80882e-07 ; scaled +CLCl4 CU2+_ 1 0.00126096 1.80882e-07 ; scaled +CLCl4_ CU2+_ 1 0.00089163 1.27903e-07 ; scaled +CLCl4 FE 1 0 0 +CLCl4_ FE 1 0 0 ; scaled +CLCl4 FE_ 1 0 0 ; scaled +CLCl4_ FE_ 1 0 0 ; scaled +CLCl4 ZN2+ 1 0.0017832604 3.4717211e-07 +CLCl4_ ZN2+ 1 0.00126096 2.45488e-07 ; scaled +CLCl4 ZN2+_ 1 0.00126096 2.45488e-07 ; scaled +CLCl4_ ZN2+_ 1 0.00089163 1.73586e-07 ; scaled +CLCl4 MG2+ 1 0.00070458408 2.0860342e-07 +CLCl4_ MG2+ 1 0.000498216 1.47505e-07 ; scaled +CLCl4 MG2+_ 1 0.000498216 1.47505e-07 ; scaled +CLCl4_ MG2+_ 1 0.000352292 1.04302e-07 ; scaled +CLCl4 CA2+ 1 0.0027642717 2.5216072e-06 +CLCl4_ CA2+ 1 0.00195464 1.78305e-06 ; scaled +CLCl4 CA2+_ 1 0.00195464 1.78305e-06 ; scaled +CLCl4_ CA2+_ 1 0.00138214 1.2608e-06 ; scaled +CLCl4 P 1 0.010586201 1.6833345e-05 +CLCl4_ P 1 0.00748557 1.1903e-05 ; scaled +CLCl4 P_ 1 0.00748557 1.1903e-05 ; scaled +CLCl4_ P_ 1 0.0052931 8.41667e-06 ; scaled +CLCl4 AR 1 0.0069019592 1.1212702e-05 +CLCl4_ AR 1 0.00488042 7.92858e-06 ; scaled +CLCl4 AR_ 1 0.00488042 7.92858e-06 ; scaled +CLCl4_ AR_ 1 0.00345098 5.60635e-06 ; scaled +CLCl4 F 1 0.0029927383 3.116545e-06 +CLCl4_ F 1 0.00211619 2.20373e-06 ; scaled +CLCl4 F_ 1 0.00211619 2.20373e-06 ; scaled +CLCl4_ F_ 1 0.00149637 1.55827e-06 ; scaled +CLCl4 CL 1 0.0081637576 1.3974785e-05 +CLCl4_ CL 1 0.00577265 9.88167e-06 ; scaled +CLCl4 CL_ 1 0.00577265 9.88167e-06 ; scaled +CLCl4_ CL_ 1 0.00408188 6.98739e-06 ; scaled +CLCl4 BR 1 0.014501526 2.8914334e-05 +CLCl4_ BR 1 0.0102541 2.04455e-05 ; scaled +CLCl4 BR_ 1 0.0102541 2.04455e-05 ; scaled +CLCl4_ BR_ 1 0.00725076 1.44572e-05 ; scaled +CLCl4 CMet 1 0.0082152062 1.572208e-05 +CLCl4_ CMet 1 0.00580903 1.11172e-05 ; scaled +CLCl4 CMet_ 1 0.00580903 1.11172e-05 ; scaled +CLCl4_ CMet_ 1 0.0041076 7.86104e-06 ; scaled +CLCl4 OMet 1 0.0041472796 5.44913e-06 +CLCl4_ OMet 1 0.00293257 3.85312e-06 ; scaled +CLCl4 OMet_ 1 0.00293257 3.85312e-06 ; scaled +CLCl4_ OMet_ 1 0.00207364 2.72456e-06 ; scaled +CLCl4 NA+ 1 0.00074024929 5.18114e-07 +CLCl4_ NA+ 1 0.000523435 3.66362e-07 ; scaled +CLCl4 NA+_ 1 0.000523435 3.66362e-07 ; scaled +CLCl4_ NA+_ 1 0.000370125 2.59057e-07 ; scaled +CLCl4 CL- 1 0.010246117 3.6946888e-05 +CLCl4_ CL- 1 0.0072451 2.61254e-05 ; scaled +CLCl4 CL-_ 1 0.0072451 2.61254e-05 ; scaled +CLCl4_ CL-_ 1 0.00512306 1.84734e-05 ; scaled +CLCl4 CChl 1 0.0044727137 7.2035712e-06 +CLCl4_ CChl 1 0.00316269 5.09369e-06 ; scaled +CLCl4 CChl_ 1 0.00316269 5.09369e-06 ; scaled +CLCl4_ CChl_ 1 0.00223636 3.60179e-06 ; scaled +CLCl4 CLChl 1 0.0079475863 1.3256929e-05 +CLCl4_ CLChl 1 0.00561979 9.37406e-06 ; scaled +CLCl4 CLChl_ 1 0.00561979 9.37406e-06 ; scaled +CLCl4_ CLChl_ 1 0.00397379 6.62846e-06 ; scaled +CLCl4 HChl 1 0.00053541414 2.3430902e-07 +CLCl4_ HChl 1 0.000378595 1.65681e-07 ; scaled +CLCl4 HChl_ 1 0.000378595 1.65681e-07 ; scaled +CLCl4_ HChl_ 1 0.000267707 1.17155e-07 ; scaled +CLCl4 SDmso 1 0.0089616468 1.6567499e-05 +CLCl4_ SDmso 1 0.00633684 1.1715e-05 ; scaled +CLCl4 SDmso_ 1 0.00633684 1.1715e-05 ; scaled +CLCl4_ SDmso_ 1 0.00448082 8.28375e-06 ; scaled +CLCl4 CDmso 1 0.008550058 1.8444858e-05 +CLCl4_ CDmso 1 0.0060458 1.30425e-05 ; scaled +CLCl4 CDmso_ 1 0.0060458 1.30425e-05 ; scaled +CLCl4_ CDmso_ 1 0.00427503 9.22243e-06 ; scaled +CLCl4 ODmso 1 0.0041553021 3.0974642e-06 +CLCl4_ ODmso 1 0.00293824 2.19024e-06 ; scaled +CLCl4 ODmso_ 1 0.00293824 2.19024e-06 ; scaled +CLCl4_ ODmso_ 1 0.00207765 1.54873e-06 ; scaled +CLCl4 CCl4 1 0.0044727137 9.8505978e-06 +CLCl4_ CCl4 1 0.00316269 6.96542e-06 ; scaled +CLCl4 CCl4_ 1 0.00316269 6.96542e-06 ; scaled +CLCl4_ CCl4_ 1 0.00223636 4.9253e-06 ; scaled +FTFE O 1 0.0016322592 1e-06 +FTFE_ O 1 0.00115418 7.07107e-07 ; scaled +FTFE O_ 1 0.00115418 7.07107e-07 ; scaled +FTFE_ O_ 1 0.00081613 5e-07 ; scaled +FTFE OM 1 0.0016322592 8.611e-07 +FTFE_ OM 1 0.00115418 6.0889e-07 ; scaled +FTFE OM_ 1 0.00115418 6.0889e-07 ; scaled +FTFE_ OM_ 1 0.00081613 4.3055e-07 ; scaled +FTFE OA 1 0.0016322592 1.227e-06 +FTFE_ OA 1 0.00115418 8.6762e-07 ; scaled +FTFE OA_ 1 0.00115418 8.6762e-07 ; scaled +FTFE_ OA_ 1 0.00081613 6.135e-07 ; scaled +FTFE OE 1 0.0016322592 1.1e-06 +FTFE_ OE 1 0.00115418 7.77817e-07 ; scaled +FTFE OE_ 1 0.00115418 7.77817e-07 ; scaled +FTFE_ OE_ 1 0.00081613 5.5e-07 ; scaled +FTFE OW 1 0.0017558112 1.623e-06 +FTFE_ OW 1 0.00124155 1.14763e-06 ; scaled +FTFE OW_ 1 0.00124155 1.14763e-06 ; scaled +FTFE_ OW_ 1 0.000877906 8.115e-07 ; scaled +FTFE N 1 0.0016940352 1.943e-06 +FTFE_ N 1 0.00119786 1.37391e-06 ; scaled +FTFE N_ 1 0.00119786 1.37391e-06 ; scaled +FTFE_ N_ 1 0.000847018 9.715e-07 ; scaled +FTFE NT 1 0.0016940352 2.25e-06 +FTFE_ NT 1 0.00119786 1.59099e-06 ; scaled +FTFE NT_ 1 0.00119786 1.59099e-06 ; scaled +FTFE_ NT_ 1 0.000847018 1.125e-06 ; scaled +FTFE NL 1 0.0016940352 3.068e-06 +FTFE_ NL 1 0.00119786 2.1694e-06 ; scaled +FTFE NL_ 1 0.00119786 2.1694e-06 ; scaled +FTFE_ NL_ 1 0.000847018 1.534e-06 ; scaled +FTFE NR 1 0.0016940352 1.841e-06 +FTFE_ NR 1 0.00119786 1.30178e-06 ; scaled +FTFE NR_ 1 0.00119786 1.30178e-06 ; scaled +FTFE_ NR_ 1 0.000847018 9.205e-07 ; scaled +FTFE NZ 1 0.0016940352 2.148e-06 +FTFE_ NZ 1 0.00119786 1.51887e-06 ; scaled +FTFE NZ_ 1 0.00119786 1.51887e-06 ; scaled +FTFE_ NZ_ 1 0.000847018 1.074e-06 ; scaled +FTFE NE 1 0.0016940352 1.984e-06 +FTFE_ NE 1 0.00119786 1.4029e-06 ; scaled +FTFE NE_ 1 0.00119786 1.4029e-06 ; scaled +FTFE_ NE_ 1 0.000847018 9.92e-07 ; scaled +FTFE C 1 0.0016604016 2.222e-06 +FTFE_ C 1 0.00117408 1.57119e-06 ; scaled +FTFE C_ 1 0.00117408 1.57119e-06 ; scaled +FTFE_ C_ 1 0.000830201 1.111e-06 ; scaled +FTFE CH0 1 0.0016803072 1.433e-05 +FTFE_ CH0 1 0.00118816 1.01328e-05 ; scaled +FTFE CH0_ 1 0.00118816 1.01328e-05 ; scaled +FTFE_ CH0_ 1 0.000840154 7.165e-06 ; scaled +FTFE CH1 1 0.002673528 9.85e-06 +FTFE_ CH1 1 0.00189047 6.965e-06 ; scaled +FTFE CH1_ 1 0.00189047 6.965e-06 ; scaled +FTFE_ CH1_ 1 0.00133676 4.925e-06 ; scaled +FTFE CH2 1 0.0029659344 5.828e-06 +FTFE_ CH2 1 0.00209723 4.12102e-06 ; scaled +FTFE CH2_ 1 0.00209723 4.12102e-06 ; scaled +FTFE_ CH2_ 1 0.00148297 2.914e-06 ; scaled +FTFE CH3 1 0.003365076 5.162e-06 +FTFE_ CH3 1 0.00237947 3.65009e-06 ; scaled +FTFE CH3_ 1 0.00237947 3.65009e-06 ; scaled +FTFE_ CH3_ 1 0.00168254 2.581e-06 ; scaled +FTFE CH4 1 0.003939936 5.862e-06 +FTFE_ CH4 1 0.00278596 4.14506e-06 ; scaled +FTFE CH4_ 1 0.00278596 4.14506e-06 ; scaled +FTFE_ CH4_ 1 0.00196997 2.931e-06 ; scaled +FTFE CH2r 1 0.0029391648 5.297e-06 +FTFE_ CH2r 1 0.0020783 3.74554e-06 ; scaled +FTFE CH2r_ 1 0.0020783 3.74554e-06 ; scaled +FTFE_ CH2r_ 1 0.00146958 2.6485e-06 ; scaled +FTFE CR1 1 0.00254826 3.888e-06 +FTFE_ CR1 1 0.00180189 2.74923e-06 ; scaled +FTFE CR1_ 1 0.00180189 2.74923e-06 ; scaled +FTFE_ CR1_ 1 0.00127413 1.944e-06 ; scaled +FTFE HC 1 0.000315744 1.23e-07 +FTFE_ HC 1 0.000223265 8.69741e-08 ; scaled +FTFE HC_ 1 0.000223265 8.69741e-08 ; scaled +FTFE_ HC_ 1 0.000157872 6.15e-08 ; scaled +FTFE H 1 0 0 +FTFE_ H 1 0 0 ; scaled +FTFE H_ 1 0 0 ; scaled +FTFE_ H_ 1 0 0 ; scaled +FTFE DUM 1 0 0 +FTFE_ DUM 1 0 0 ; scaled +FTFE DUM_ 1 0 0 ; scaled +FTFE_ DUM_ 1 0 0 ; scaled +FTFE S 1 0.0034292544 3.616e-06 +FTFE_ S 1 0.00242485 2.5569e-06 ; scaled +FTFE S_ 1 0.00242485 2.5569e-06 ; scaled +FTFE_ S_ 1 0.00171463 1.808e-06 ; scaled +FTFE CU1+ 1 0.000701844 2.25e-07 +FTFE_ CU1+ 1 0.000496279 1.59099e-07 ; scaled +FTFE CU1+_ 1 0.000496279 1.59099e-07 ; scaled +FTFE_ CU1+_ 1 0.000350922 1.125e-07 ; scaled +FTFE CU2+ 1 0.000701844 4.091e-07 +FTFE_ CU2+ 1 0.000496279 2.89277e-07 ; scaled +FTFE CU2+_ 1 0.000496279 2.89277e-07 ; scaled +FTFE_ CU2+_ 1 0.000350922 2.0455e-07 ; scaled +FTFE FE 1 0 0 +FTFE_ FE 1 0 0 ; scaled +FTFE FE_ 1 0 0 ; scaled +FTFE_ FE_ 1 0 0 ; scaled +FTFE ZN2+ 1 0.000701844 9.716e-08 +FTFE_ ZN2+ 1 0.000496279 6.87025e-08 ; scaled +FTFE ZN2+_ 1 0.000496279 6.87025e-08 ; scaled +FTFE_ ZN2+_ 1 0.000350922 4.858e-08 ; scaled +FTFE MG2+ 1 0.0002773056 5.838e-08 +FTFE_ MG2+ 1 0.000196085 4.12809e-08 ; scaled +FTFE MG2+_ 1 0.000196085 4.12809e-08 ; scaled +FTFE_ MG2+_ 1 0.000138653 2.919e-08 ; scaled +FTFE CA2+ 1 0.001087944 7.057e-07 +FTFE_ CA2+ 1 0.000769293 4.99005e-07 ; scaled +FTFE CA2+_ 1 0.000769293 4.99005e-07 ; scaled +FTFE_ CA2+_ 1 0.000543972 3.5285e-07 ; scaled +FTFE P 1 0.004166448 4.711e-06 +FTFE_ P 1 0.00294612 3.33118e-06 ; scaled +FTFE P_ 1 0.00294612 3.33118e-06 ; scaled +FTFE_ P_ 1 0.00208322 2.3555e-06 ; scaled +FTFE AR 1 0.002716428 3.138e-06 +FTFE_ AR 1 0.0019208 2.2189e-06 ; scaled +FTFE AR_ 1 0.0019208 2.2189e-06 ; scaled +FTFE_ AR_ 1 0.00135821 1.569e-06 ; scaled +FTFE F 1 0.0011778624 8.722e-07 +FTFE_ F 1 0.000832874 6.16739e-07 ; scaled +FTFE F_ 1 0.000832874 6.16739e-07 ; scaled +FTFE_ F_ 1 0.000588931 4.361e-07 ; scaled +FTFE CL 1 0.0032130384 3.911e-06 +FTFE_ CL 1 0.00227196 2.76549e-06 ; scaled +FTFE CL_ 1 0.00227196 2.76549e-06 ; scaled +FTFE_ CL_ 1 0.00160652 1.9555e-06 ; scaled +FTFE BR 1 0.005707416 8.092e-06 +FTFE_ BR 1 0.00403575 5.72191e-06 ; scaled +FTFE BR_ 1 0.00403575 5.72191e-06 ; scaled +FTFE_ BR_ 1 0.00285371 4.046e-06 ; scaled +FTFE CMet 1 0.0032332872 4.4e-06 +FTFE_ CMet 1 0.00228628 3.11127e-06 ; scaled +FTFE CMet_ 1 0.00228628 3.11127e-06 ; scaled +FTFE_ CMet_ 1 0.00161664 2.2e-06 ; scaled +FTFE OMet 1 0.0016322592 1.525e-06 +FTFE_ OMet 1 0.00115418 1.07834e-06 ; scaled +FTFE OMet_ 1 0.00115418 1.07834e-06 ; scaled +FTFE_ OMet_ 1 0.00081613 7.625e-07 ; scaled +FTFE NA+ 1 0.00029134248 1.45e-07 +FTFE_ NA+ 1 0.00020601 1.0253e-07 ; scaled +FTFE NA+_ 1 0.00020601 1.0253e-07 ; scaled +FTFE_ NA+_ 1 0.000145671 7.25e-08 ; scaled +FTFE CL- 1 0.0040326 1.034e-05 +FTFE_ CL- 1 0.00285148 7.31148e-06 ; scaled +FTFE CL-_ 1 0.00285148 7.31148e-06 ; scaled +FTFE_ CL-_ 1 0.0020163 5.17e-06 ; scaled +FTFE CChl 1 0.0017603414 2.016e-06 +FTFE_ CChl 1 0.00124475 1.42553e-06 ; scaled +FTFE CChl_ 1 0.00124475 1.42553e-06 ; scaled +FTFE_ CChl_ 1 0.000880171 1.008e-06 ; 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scaled +C N_ 1 0.0016886 1.68994e-06 ; scaled +C_ N_ 1 0.00119402 1.19497e-06 ; scaled +C NT 1 0.0023880368 2.389937e-06 +C_ NT 1 0.0016886 1.68994e-06 ; scaled +C NT_ 1 0.0016886 1.68994e-06 ; scaled +C_ NT_ 1 0.00119402 1.19497e-06 ; scaled +C NL 1 0.0023880368 2.389937e-06 +C_ NL 1 0.0016886 1.68994e-06 ; scaled +C NL_ 1 0.0016886 1.68994e-06 ; scaled +C_ NL_ 1 0.00119402 1.19497e-06 ; scaled +C NR 1 0.0023880368 2.389937e-06 +C_ NR 1 0.0016886 1.68994e-06 ; scaled +C NR_ 1 0.0016886 1.68994e-06 ; scaled +C_ NR_ 1 0.00119402 1.19497e-06 ; scaled +C NZ 1 0.0023880368 2.389937e-06 +C_ NZ 1 0.0016886 1.68994e-06 ; scaled +C NZ_ 1 0.0016886 1.68994e-06 ; scaled +C_ NZ_ 1 0.00119402 1.19497e-06 ; scaled +C NE 1 0.0023880368 2.389937e-06 +C_ NE 1 0.0016886 1.68994e-06 ; scaled +C NE_ 1 0.0016886 1.68994e-06 ; scaled +C_ NE_ 1 0.00119402 1.19497e-06 ; scaled +C C 1 0.0023406244 3.374569e-06 +C_ C 1 0.00165507 2.38618e-06 ; scaled +C C_ 1 0.00165507 2.38618e-06 ; scaled +C_ C_ 1 0.00117031 1.68728e-06 ; 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scaled +CH0 NT_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NT_ 1 0.00119402 1.19497e-06 ; scaled +CH0 NL 1 0.0023880368 2.389937e-06 +CH0_ NL 1 0.0016886 1.68994e-06 ; scaled +CH0 NL_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NL_ 1 0.00119402 1.19497e-06 ; scaled +CH0 NR 1 0.0023880368 2.389937e-06 +CH0_ NR 1 0.0016886 1.68994e-06 ; scaled +CH0 NR_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NR_ 1 0.00119402 1.19497e-06 ; scaled +CH0 NZ 1 0.0023880368 2.389937e-06 +CH0_ NZ 1 0.0016886 1.68994e-06 ; scaled +CH0 NZ_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NZ_ 1 0.00119402 1.19497e-06 ; scaled +CH0 NE 1 0.0023880368 2.389937e-06 +CH0_ NE 1 0.0016886 1.68994e-06 ; scaled +CH0 NE_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NE_ 1 0.00119402 1.19497e-06 ; scaled +CH0 C 1 0.0023406244 3.374569e-06 +CH0_ C 1 0.00165507 2.38618e-06 ; scaled +CH0 C_ 1 0.00165507 2.38618e-06 ; scaled +CH0_ C_ 1 0.00117031 1.68728e-06 ; scaled +CH0 CH0 1 0.0023406244 3.374569e-06 +CH0_ CH0 1 0.00165507 2.38618e-06 ; scaled +CH0 CH0_ 1 0.00165507 2.38618e-06 ; scaled +CH0_ CH0_ 1 0.00117031 1.68728e-06 ; scaled +CH1 O 1 0.0025663376 1.6645063e-06 +CH1_ O 1 0.00181467 1.17698e-06 ; scaled +CH1 O_ 1 0.00181467 1.17698e-06 ; scaled +CH1_ O_ 1 0.00128317 8.32253e-07 ; scaled +CH1 OM 1 0.0025663376 1.6645063e-06 +CH1_ OM 1 0.00181467 1.17698e-06 ; scaled +CH1 OM_ 1 0.00181467 1.17698e-06 ; scaled +CH1_ OM_ 1 0.00128317 8.32253e-07 ; scaled +CH1 OA 1 0.0025663376 2.174625e-06 +CH1_ OA 1 0.00181467 1.53769e-06 ; scaled +CH1 OA_ 1 0.00181467 1.53769e-06 ; scaled +CH1_ OA_ 1 0.00128317 1.08731e-06 ; scaled +CH1 OE 1 0.0025663376 2.174625e-06 +CH1_ OE 1 0.00181467 1.53769e-06 ; scaled +CH1 OE_ 1 0.00181467 1.53769e-06 ; scaled +CH1_ OE_ 1 0.00128317 1.08731e-06 ; scaled +CH1 OW 1 0.0027605936 3.137259e-06 +CH1_ OW 1 0.00195203 2.21838e-06 ; scaled +CH1 OW_ 1 0.00195203 2.21838e-06 ; scaled +CH1_ OW_ 1 0.0013803 1.56863e-06 ; scaled +CH1 N 1 0.0026634656 2.514833e-06 +CH1_ N 1 0.00188335 1.77826e-06 ; scaled +CH1 N_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ N_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NT 1 0.0026634656 2.514833e-06 +CH1_ NT 1 0.00188335 1.77826e-06 ; scaled +CH1 NT_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NT_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NL 1 0.0026634656 2.514833e-06 +CH1_ NL 1 0.00188335 1.77826e-06 ; scaled +CH1 NL_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NL_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NR 1 0.0026634656 2.514833e-06 +CH1_ NR 1 0.00188335 1.77826e-06 ; scaled +CH1 NR_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NR_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NZ 1 0.0026634656 2.514833e-06 +CH1_ NZ 1 0.00188335 1.77826e-06 ; scaled +CH1 NZ_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NZ_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NE 1 0.0026634656 2.514833e-06 +CH1_ NE 1 0.00188335 1.77826e-06 ; scaled +CH1 NE_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NE_ 1 0.00133173 1.25742e-06 ; scaled +CH1 C 1 0.0026105848 3.550921e-06 +CH1_ C 1 0.00184596 2.51088e-06 ; scaled +CH1 C_ 1 0.00184596 2.51088e-06 ; scaled +CH1_ C_ 1 0.00130529 1.77546e-06 ; scaled +CH1 CH0 1 0.0026105848 3.550921e-06 +CH1_ CH0 1 0.00184596 2.51088e-06 ; scaled +CH1 CH0_ 1 0.00184596 2.51088e-06 ; scaled +CH1_ CH0_ 1 0.00130529 1.77546e-06 ; scaled +CH1 CH1 1 0.0029116816 3.736489e-06 +CH1_ CH1 1 0.00205887 2.6421e-06 ; scaled +CH1 CH1_ 1 0.00205887 2.6421e-06 ; scaled +CH1_ CH1_ 1 0.00145584 1.86824e-06 ; scaled +CH2 O 1 0.0032687988 1.8751283e-06 +CH2_ O 1 0.00231139 1.32592e-06 ; scaled +CH2 O_ 1 0.00231139 1.32592e-06 ; scaled +CH2_ O_ 1 0.0016344 9.37564e-07 ; scaled +CH2 OM 1 0.0032687988 1.8751283e-06 +CH2_ OM 1 0.00231139 1.32592e-06 ; scaled +CH2 OM_ 1 0.00231139 1.32592e-06 ; scaled +CH2_ OM_ 1 0.0016344 9.37564e-07 ; scaled +CH2 OA 1 0.0032687988 2.4497959e-06 +CH2_ OA 1 0.00231139 1.73227e-06 ; scaled +CH2 OA_ 1 0.00231139 1.73227e-06 ; scaled +CH2_ OA_ 1 0.0016344 1.2249e-06 ; scaled +CH2 OE 1 0.0032687988 2.4497959e-06 +CH2_ OE 1 0.00231139 1.73227e-06 ; scaled +CH2 OE_ 1 0.00231139 1.73227e-06 ; scaled +CH2_ OE_ 1 0.0016344 1.2249e-06 ; scaled +CH2 OW 1 0.0035162268 3.534239e-06 +CH2_ OW 1 0.00248635 2.49908e-06 ; scaled +CH2 OW_ 1 0.00248635 2.49908e-06 ; scaled +CH2_ OW_ 1 0.00175811 1.76712e-06 ; scaled +CH2 N 1 0.0033925128 2.8330529e-06 +CH2_ N 1 0.00239887 2.00327e-06 ; scaled +CH2 N_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ N_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NT 1 0.0033925128 2.8330529e-06 +CH2_ NT 1 0.00239887 2.00327e-06 ; scaled +CH2 NT_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NT_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NL 1 0.0033925128 2.8330529e-06 +CH2_ NL 1 0.00239887 2.00327e-06 ; scaled +CH2 NL_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NL_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NR 1 0.0033925128 2.8330529e-06 +CH2_ NR 1 0.00239887 2.00327e-06 ; scaled +CH2 NR_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NR_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NZ 1 0.0033925128 2.8330529e-06 +CH2_ NZ 1 0.00239887 2.00327e-06 ; scaled +CH2 NZ_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NZ_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NE 1 0.0033925128 2.8330529e-06 +CH2_ NE 1 0.00239887 2.00327e-06 ; scaled +CH2 NE_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NE_ 1 0.00169626 1.41653e-06 ; scaled +CH2 C 1 0.0033251574 4.0002446e-06 +CH2_ C 1 0.00235124 2.8286e-06 ; scaled +CH2 C_ 1 0.00235124 2.8286e-06 ; scaled +CH2_ C_ 1 0.00166258 2.00012e-06 ; scaled +CH2 CH0 1 0.0033251574 4.0002446e-06 +CH2_ CH0 1 0.00235124 2.8286e-06 ; scaled +CH2 CH0_ 1 0.00235124 2.8286e-06 ; scaled +CH2_ CH0_ 1 0.00166258 2.00012e-06 ; scaled +CH2 CH1 1 0.0037086708 4.2092938e-06 +CH2_ CH1 1 0.00262243 2.97642e-06 ; scaled +CH2 CH1_ 1 0.00262243 2.97642e-06 ; scaled +CH2_ CH1_ 1 0.00185434 2.10465e-06 ; scaled +CH2 CH2 1 0.0047238129 4.7419261e-06 +CH2_ CH2 1 0.00334024 3.35305e-06 ; scaled +CH2 CH2_ 1 0.00334024 3.35305e-06 ; scaled +CH2_ CH2_ 1 0.00236191 2.37096e-06 ; scaled +CH3 O 1 0.0039370168 2.1146739e-06 +CH3_ O 1 0.00278389 1.4953e-06 ; scaled +CH3 O_ 1 0.00278389 1.4953e-06 ; scaled +CH3_ O_ 1 0.00196851 1.05734e-06 ; scaled +CH3 OM 1 0.0039370168 2.1146739e-06 +CH3_ OM 1 0.00278389 1.4953e-06 ; scaled +CH3 OM_ 1 0.00278389 1.4953e-06 ; scaled +CH3_ OM_ 1 0.00196851 1.05734e-06 ; scaled +CH3 OA 1 0.0039370168 2.7627548e-06 +CH3_ OA 1 0.00278389 1.95356e-06 ; scaled +CH3 OA_ 1 0.00278389 1.95356e-06 ; scaled +CH3_ OA_ 1 0.00196851 1.38138e-06 ; scaled +CH3 OE 1 0.0039370168 2.7627548e-06 +CH3_ OE 1 0.00278389 1.95356e-06 ; scaled +CH3 OE_ 1 0.00278389 1.95356e-06 ; scaled +CH3_ OE_ 1 0.00196851 1.38138e-06 ; scaled +CH3 OW 1 0.0042350248 3.9857342e-06 +CH3_ OW 1 0.00299461 2.81834e-06 ; scaled +CH3 OW_ 1 0.00299461 2.81834e-06 ; scaled +CH3_ OW_ 1 0.00211751 1.99287e-06 ; scaled +CH3 N 1 0.0040860208 3.1949724e-06 +CH3_ N 1 0.00288925 2.25919e-06 ; scaled +CH3 N_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ N_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NT 1 0.0040860208 3.1949724e-06 +CH3_ NT 1 0.00288925 2.25919e-06 ; scaled +CH3 NT_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NT_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NL 1 0.0040860208 3.1949724e-06 +CH3_ NL 1 0.00288925 2.25919e-06 ; scaled +CH3 NL_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NL_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NR 1 0.0040860208 3.1949724e-06 +CH3_ NR 1 0.00288925 2.25919e-06 ; scaled +CH3 NR_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NR_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NZ 1 0.0040860208 3.1949724e-06 +CH3_ NZ 1 0.00288925 2.25919e-06 ; scaled +CH3 NZ_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NZ_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NE 1 0.0040860208 3.1949724e-06 +CH3_ NE 1 0.00288925 2.25919e-06 ; scaled +CH3 NE_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NE_ 1 0.00204301 1.59749e-06 ; scaled +CH3 C 1 0.0040048964 4.5112715e-06 +CH3_ C 1 0.00283189 3.18995e-06 ; scaled +CH3 C_ 1 0.00283189 3.18995e-06 ; scaled +CH3_ C_ 1 0.00200245 2.25564e-06 ; scaled +CH3 CH0 1 0.0040048964 4.5112715e-06 +CH3_ CH0 1 0.00283189 3.18995e-06 ; scaled +CH3 CH0_ 1 0.00283189 3.18995e-06 ; scaled +CH3_ CH0_ 1 0.00200245 2.25564e-06 ; scaled +CH3 CH1 1 0.0044668088 4.7470266e-06 +CH3_ CH1 1 0.00315851 3.35665e-06 ; scaled +CH3 CH1_ 1 0.00315851 3.35665e-06 ; scaled +CH3_ CH1_ 1 0.0022334 2.37351e-06 ; scaled +CH3 CH2 1 0.0056894694 5.347702e-06 +CH3_ CH2 1 0.00402306 3.7814e-06 ; scaled +CH3 CH2_ 1 0.00402306 3.7814e-06 ; scaled +CH3_ CH2_ 1 0.00284473 2.67385e-06 ; scaled +CH3 CH3 1 0.0068525284 6.0308652e-06 +CH3_ CH3 1 0.00484547 4.26447e-06 ; scaled +CH3 CH3_ 1 0.00484547 4.26447e-06 ; scaled +CH3_ CH3_ 1 0.00342626 3.01543e-06 ; scaled +CH4 O 1 0.005459888 5.0477682e-06 +CH4_ O 1 0.00386072 3.56931e-06 ; scaled +CH4 O_ 1 0.00386072 3.56931e-06 ; scaled +CH4_ O_ 1 0.00272994 2.52388e-06 ; scaled +CH4 OM 1 0.005459888 5.0477682e-06 +CH4_ OM 1 0.00386072 3.56931e-06 ; scaled +CH4 OM_ 1 0.00386072 3.56931e-06 ; scaled +CH4_ OM_ 1 0.00272994 2.52388e-06 ; scaled +CH4 OA 1 0.005459888 6.59475e-06 +CH4_ OA 1 0.00386072 4.66319e-06 ; scaled +CH4 OA_ 1 0.00386072 4.66319e-06 ; scaled +CH4_ OA_ 1 0.00272994 3.29737e-06 ; scaled +CH4 OE 1 0.005459888 6.59475e-06 +CH4_ OE 1 0.00386072 4.66319e-06 ; scaled +CH4 OE_ 1 0.00386072 4.66319e-06 ; scaled +CH4_ OE_ 1 0.00272994 3.29737e-06 ; scaled +CH4 OW 1 0.005873168 9.514026e-06 +CH4_ OW 1 0.00415296 6.72743e-06 ; scaled +CH4 OW_ 1 0.00415296 6.72743e-06 ; scaled +CH4_ OW_ 1 0.00293658 4.75701e-06 ; scaled +CH4 N 1 0.005666528 7.626462e-06 +CH4_ N 1 0.00400684 5.39272e-06 ; scaled +CH4 N_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ N_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NT 1 0.005666528 7.626462e-06 +CH4_ NT 1 0.00400684 5.39272e-06 ; scaled +CH4 NT_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NT_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NL 1 0.005666528 7.626462e-06 +CH4_ NL 1 0.00400684 5.39272e-06 ; scaled +CH4 NL_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NL_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NR 1 0.005666528 7.626462e-06 +CH4_ NR 1 0.00400684 5.39272e-06 ; scaled +CH4 NR_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NR_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NZ 1 0.005666528 7.626462e-06 +CH4_ NZ 1 0.00400684 5.39272e-06 ; scaled +CH4 NZ_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NZ_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NE 1 0.005666528 7.626462e-06 +CH4_ NE 1 0.00400684 5.39272e-06 ; scaled +CH4 NE_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NE_ 1 0.00283326 3.81323e-06 ; scaled +CH4 C 1 0.005554024 1.0768494e-05 +CH4_ C 1 0.00392729 7.61448e-06 ; scaled +CH4 C_ 1 0.00392729 7.61448e-06 ; scaled +CH4_ C_ 1 0.00277701 5.38425e-06 ; scaled +CH4 CH0 1 0.005554024 1.0768494e-05 +CH4_ CH0 1 0.00392729 7.61448e-06 ; scaled +CH4 CH0_ 1 0.00392729 7.61448e-06 ; scaled +CH4_ CH0_ 1 0.00277701 5.38425e-06 ; scaled +CH4 CH1 1 0.006194608 1.1331246e-05 +CH4_ CH1 1 0.00438025 8.0124e-06 ; scaled +CH4 CH1_ 1 0.00438025 8.0124e-06 ; scaled +CH4_ CH1_ 1 0.0030973 5.66562e-06 ; scaled +CH4 CH2 1 0.007890204 1.276507e-05 +CH4_ CH2 1 0.00557922 9.02627e-06 ; scaled +CH4 CH2_ 1 0.00557922 9.02627e-06 ; scaled +CH4_ CH2_ 1 0.0039451 6.38254e-06 ; scaled +CH4 CH3 1 0.009503144 1.4395794e-05 +CH4_ CH3 1 0.00671974 1.01794e-05 ; scaled +CH4 CH3_ 1 0.00671974 1.01794e-05 ; scaled +CH4_ CH3_ 1 0.00475157 7.1979e-06 ; scaled +CH4 CH4 1 0.01317904 3.4363044e-05 +CH4_ CH4 1 0.00931899 2.42983e-05 ; scaled +CH4 CH4_ 1 0.00931899 2.42983e-05 ; scaled +CH4_ CH4_ 1 0.00658952 1.71815e-05 ; scaled +CH2r O 1 0.0032687988 1.8751283e-06 +CH2r_ O 1 0.00231139 1.32592e-06 ; scaled +CH2r O_ 1 0.00231139 1.32592e-06 ; scaled +CH2r_ O_ 1 0.0016344 9.37564e-07 ; scaled +CH2r OM 1 0.0032687988 1.8751283e-06 +CH2r_ OM 1 0.00231139 1.32592e-06 ; scaled +CH2r OM_ 1 0.00231139 1.32592e-06 ; scaled +CH2r_ OM_ 1 0.0016344 9.37564e-07 ; scaled +CH2r OA 1 0.0032687988 2.4497959e-06 +CH2r_ OA 1 0.00231139 1.73227e-06 ; scaled +CH2r OA_ 1 0.00231139 1.73227e-06 ; scaled +CH2r_ OA_ 1 0.0016344 1.2249e-06 ; scaled +CH2r OE 1 0.0032687988 2.4497959e-06 +CH2r_ OE 1 0.00231139 1.73227e-06 ; scaled +CH2r OE_ 1 0.00231139 1.73227e-06 ; scaled +CH2r_ OE_ 1 0.0016344 1.2249e-06 ; scaled +CH2r OW 1 0.0035162268 3.534239e-06 +CH2r_ OW 1 0.00248635 2.49908e-06 ; scaled +CH2r OW_ 1 0.00248635 2.49908e-06 ; scaled +CH2r_ OW_ 1 0.00175811 1.76712e-06 ; scaled +CH2r N 1 0.0033925128 2.8330529e-06 +CH2r_ N 1 0.00239887 2.00327e-06 ; scaled +CH2r N_ 1 0.00239887 2.00327e-06 ; scaled +CH2r_ N_ 1 0.00169626 1.41653e-06 ; scaled +CH2r NT 1 0.0033925128 2.8330529e-06 +CH2r_ NT 1 0.00239887 2.00327e-06 ; 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scaled +BR_ OE_ 1 0.00395461 4.55175e-06 ; scaled +BR OW 1 0.008507908 1.3133316e-05 +BR_ OW 1 0.006016 9.28666e-06 ; scaled +BR OW_ 1 0.006016 9.28666e-06 ; scaled +BR_ OW_ 1 0.00425395 6.56666e-06 ; scaled +BR N 1 0.008208568 1.0527692e-05 +BR_ N 1 0.00580433 7.4442e-06 ; scaled +BR N_ 1 0.00580433 7.4442e-06 ; scaled +BR_ N_ 1 0.00410428 5.26385e-06 ; scaled +BR NT 1 0.008208568 1.0527692e-05 +BR_ NT 1 0.00580433 7.4442e-06 ; scaled +BR NT_ 1 0.00580433 7.4442e-06 ; scaled +BR_ NT_ 1 0.00410428 5.26385e-06 ; scaled +BR NL 1 0.008208568 1.0527692e-05 +BR_ NL 1 0.00580433 7.4442e-06 ; scaled +BR NL_ 1 0.00580433 7.4442e-06 ; scaled +BR_ NL_ 1 0.00410428 5.26385e-06 ; scaled +BR NR 1 0.008208568 1.0527692e-05 +BR_ NR 1 0.00580433 7.4442e-06 ; scaled +BR NR_ 1 0.00580433 7.4442e-06 ; scaled +BR_ NR_ 1 0.00410428 5.26385e-06 ; scaled +BR NZ 1 0.008208568 1.0527692e-05 +BR_ NZ 1 0.00580433 7.4442e-06 ; scaled +BR NZ_ 1 0.00580433 7.4442e-06 ; scaled +BR_ NZ_ 1 0.00410428 5.26385e-06 ; scaled +BR NE 1 0.008208568 1.0527692e-05 +BR_ NE 1 0.00580433 7.4442e-06 ; 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scaled +NA+ CL_ 1 0.000561966 4.00997e-07 ; scaled +NA+_ CL_ 1 0.00039737 2.83548e-07 ; scaled +NA+ BR 1 0.0014117207 1.17334e-06 +NA+_ BR 1 0.000998237 8.29677e-07 ; scaled +NA+ BR_ 1 0.000998237 8.29677e-07 ; scaled +NA+_ BR_ 1 0.00070586 5.8667e-07 ; scaled +NA+ CMet 1 0.00079974869 6.38e-07 +NA+_ CMet 1 0.000565508 4.51134e-07 ; scaled +NA+ CMet_ 1 0.000565508 4.51134e-07 ; scaled +NA+_ CMet_ 1 0.000399874 3.19e-07 ; scaled +NA+ OMet 1 0.00040373684 2.21125e-07 +NA+_ OMet 1 0.000285485 1.56359e-07 ; scaled +NA+ OMet_ 1 0.000285485 1.56359e-07 ; scaled +NA+_ OMet_ 1 0.000201868 1.10562e-07 ; scaled +NA+ NA+ 1 7.2063121e-05 2.1025e-08 +NA+_ NA+ 1 5.09563e-05 1.48669e-08 ; scaled +NA+ NA+_ 1 5.09563e-05 1.48669e-08 ; scaled +NA+_ NA+_ 1 3.60316e-05 1.05125e-08 ; scaled +CL- O 1 0.0055883 8.903774e-06 +CL-_ O 1 0.00395152 6.29592e-06 ; scaled +CL- O_ 1 0.00395152 6.29592e-06 ; scaled +CL-_ O_ 1 0.00279415 4.45189e-06 ; scaled +CL- OM 1 0.0055883 8.903774e-06 +CL-_ OM 1 0.00395152 6.29592e-06 ; scaled +CL- OM_ 1 0.00395152 6.29592e-06 ; scaled +CL-_ OM_ 1 0.00279415 4.45189e-06 ; scaled +CL- OA 1 0.0055883 1.16325e-05 +CL-_ OA 1 0.00395152 8.22542e-06 ; scaled +CL- OA_ 1 0.00395152 8.22542e-06 ; scaled +CL-_ OA_ 1 0.00279415 5.81625e-06 ; scaled +CL- OE 1 0.0055883 1.16325e-05 +CL-_ OE 1 0.00395152 8.22542e-06 ; scaled +CL- OE_ 1 0.00395152 8.22542e-06 ; scaled +CL-_ OE_ 1 0.00279415 5.81625e-06 ; scaled +CL- OW 1 0.0060113 1.678182e-05 +CL-_ OW 1 0.00425063 1.18665e-05 ; scaled +CL- OW_ 1 0.00425063 1.18665e-05 ; scaled +CL-_ OW_ 1 0.00300565 8.39091e-06 ; scaled +CL- N 1 0.0057998 1.345234e-05 +CL-_ N 1 0.00410108 9.51224e-06 ; scaled +CL- N_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ N_ 1 0.0028999 6.72617e-06 ; scaled +CL- NT 1 0.0057998 1.345234e-05 +CL-_ NT 1 0.00410108 9.51224e-06 ; scaled +CL- NT_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NT_ 1 0.0028999 6.72617e-06 ; scaled +CL- NL 1 0.0057998 1.345234e-05 +CL-_ NL 1 0.00410108 9.51224e-06 ; scaled +CL- NL_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NL_ 1 0.0028999 6.72617e-06 ; scaled +CL- NR 1 0.0057998 1.345234e-05 +CL-_ NR 1 0.00410108 9.51224e-06 ; scaled +CL- NR_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NR_ 1 0.0028999 6.72617e-06 ; scaled +CL- NZ 1 0.0057998 1.345234e-05 +CL-_ NZ 1 0.00410108 9.51224e-06 ; scaled +CL- NZ_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NZ_ 1 0.0028999 6.72617e-06 ; scaled +CL- NE 1 0.0057998 1.345234e-05 +CL-_ NE 1 0.00410108 9.51224e-06 ; scaled +CL- NE_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NE_ 1 0.0028999 6.72617e-06 ; scaled +CL- C 1 0.00568465 1.899458e-05 +CL-_ C 1 0.00401965 1.34312e-05 ; scaled +CL- C_ 1 0.00401965 1.34312e-05 ; scaled +CL-_ C_ 1 0.00284233 9.49729e-06 ; scaled +CL- CH0 1 0.00568465 1.899458e-05 +CL-_ CH0 1 0.00401965 1.34312e-05 ; scaled +CL- CH0_ 1 0.00401965 1.34312e-05 ; scaled +CL-_ CH0_ 1 0.00284233 9.49729e-06 ; scaled +CL- CH1 1 0.0063403 1.998722e-05 +CL-_ CH1 1 0.00448327 1.41331e-05 ; scaled +CL- CH1_ 1 0.00448327 1.41331e-05 ; scaled +CL-_ CH1_ 1 0.00317015 9.99361e-06 ; 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scaled +CLChl_ AR_ 1 0.00360691 5.82115e-06 ; scaled +CLChl F 1 0.0031279591 3.2359492e-06 +CLChl_ F 1 0.0022118 2.28816e-06 ; scaled +CLChl F_ 1 0.0022118 2.28816e-06 ; scaled +CLChl_ F_ 1 0.00156398 1.61797e-06 ; scaled +CLChl CL 1 0.0085326204 1.4510201e-05 +CLChl_ CL 1 0.00603347 1.02603e-05 ; scaled +CLChl CL_ 1 0.00603347 1.02603e-05 ; scaled +CLChl_ CL_ 1 0.00426631 7.2551e-06 ; scaled +CLChl BR 1 0.015156748 3.0022129e-05 +CLChl_ BR 1 0.0107174 2.12289e-05 ; scaled +CLChl BR_ 1 0.0107174 2.12289e-05 ; scaled +CLChl_ BR_ 1 0.00757837 1.50111e-05 ; scaled +CLChl CMet 1 0.0085863936 1.632444e-05 +CLChl_ CMet 1 0.0060715 1.15431e-05 ; scaled +CLChl CMet_ 1 0.0060715 1.15431e-05 ; scaled +CLChl_ CMet_ 1 0.0042932 8.16222e-06 ; scaled +CLChl OMet 1 0.004334666 5.6579025e-06 +CLChl_ OMet 1 0.00306507 4.00074e-06 ; scaled +CLChl OMet_ 1 0.00306507 4.00074e-06 ; scaled +CLChl_ OMet_ 1 0.00216733 2.82895e-06 ; scaled +CLChl NA+ 1 0.00077369595 5.379645e-07 +CLChl_ NA+ 1 0.000547086 3.80398e-07 ; scaled +CLChl NA+_ 1 0.000547086 3.80398e-07 ; scaled +CLChl_ NA+_ 1 0.000386848 2.68982e-07 ; scaled +CLChl CL- 1 0.010709067 3.8362434e-05 +CLChl_ CL- 1 0.00757245 2.71263e-05 ; scaled +CLChl CL-_ 1 0.00757245 2.71263e-05 ; scaled +CLChl_ CL-_ 1 0.00535453 1.91812e-05 ; scaled +CLChl CChl 1 0.0046754 7.4813e-06 +CLChl_ CChl 1 0.00330601 5.29008e-06 ; scaled +CLChl CChl_ 1 0.00330601 5.29008e-06 ; scaled +CLChl_ CChl_ 1 0.0023377 3.74065e-06 ; scaled +CLChl CLChl 1 0.0083066819 1.3764842e-05 +CLChl_ CLChl 1 0.00587371 9.73321e-06 ; scaled +CLChl CLChl_ 1 0.00587371 9.73321e-06 ; scaled +CLChl_ CLChl_ 1 0.00415334 6.88242e-06 ; scaled +HChl O 1 0.0002920184 5.6465771e-08 +HChl_ O 1 0.000206488 3.99273e-08 ; scaled +HChl O_ 1 0.000206488 3.99273e-08 ; scaled +HChl_ O_ 1 0.000146009 2.82329e-08 ; scaled +HChl OM 1 0.0002920184 5.6465771e-08 +HChl_ OM 1 0.000206488 3.99273e-08 ; scaled +HChl OM_ 1 0.000206488 3.99273e-08 ; scaled +HChl_ OM_ 1 0.000146009 2.82329e-08 ; scaled +HChl OA 1 0.0002920184 7.377075e-08 +HChl_ OA 1 0.000206488 5.21638e-08 ; scaled +HChl OA_ 1 0.000206488 5.21638e-08 ; scaled +HChl_ OA_ 1 0.000146009 3.68854e-08 ; scaled +HChl OE 1 0.0002920184 7.377075e-08 +HChl_ OE 1 0.000206488 5.21638e-08 ; scaled +HChl OE_ 1 0.000206488 5.21638e-08 ; scaled +HChl_ OE_ 1 0.000146009 3.68854e-08 ; scaled +HChl OW 1 0.0003141224 1.064266e-07 +HChl_ OW 1 0.000222118 7.5255e-08 ; scaled +HChl OW_ 1 0.000222118 7.5255e-08 ; scaled +HChl_ OW_ 1 0.000157061 5.32133e-08 ; scaled +HChl N 1 0.0003030704 8.5311774e-08 +HChl_ N 1 0.000214303 6.03245e-08 ; scaled +HChl N_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ N_ 1 0.000151535 4.26559e-08 ; scaled +HChl NT 1 0.0003030704 8.5311774e-08 +HChl_ NT 1 0.000214303 6.03245e-08 ; scaled +HChl NT_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NT_ 1 0.000151535 4.26559e-08 ; scaled +HChl NL 1 0.0003030704 8.5311774e-08 +HChl_ NL 1 0.000214303 6.03245e-08 ; scaled +HChl NL_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NL_ 1 0.000151535 4.26559e-08 ; scaled +HChl NR 1 0.0003030704 8.5311774e-08 +HChl_ NR 1 0.000214303 6.03245e-08 ; scaled +HChl NR_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NR_ 1 0.000151535 4.26559e-08 ; scaled +HChl NZ 1 0.0003030704 8.5311774e-08 +HChl_ NZ 1 0.000214303 6.03245e-08 ; scaled +HChl NZ_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NZ_ 1 0.000151535 4.26559e-08 ; scaled +HChl NE 1 0.0003030704 8.5311774e-08 +HChl_ NE 1 0.000214303 6.03245e-08 ; scaled +HChl NE_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NE_ 1 0.000151535 4.26559e-08 ; scaled +HChl C 1 0.0002970532 1.2045944e-07 +HChl_ C 1 0.000210048 8.51777e-08 ; scaled +HChl C_ 1 0.000210048 8.51777e-08 ; scaled +HChl_ C_ 1 0.000148527 6.02297e-08 ; scaled +HChl CH0 1 0.0002970532 1.2045944e-07 +HChl_ CH0 1 0.000210048 8.51777e-08 ; scaled +HChl CH0_ 1 0.000210048 8.51777e-08 ; scaled +HChl_ CH0_ 1 0.000148527 6.02297e-08 ; scaled +HChl CH1 1 0.0003313144 1.2675454e-07 +HChl_ CH1 1 0.000234275 8.9629e-08 ; scaled +HChl CH1_ 1 0.000234275 8.9629e-08 ; scaled +HChl_ CH1_ 1 0.000165657 6.33773e-08 ; scaled +HChl CH2 1 0.0004220022 1.4279371e-07 +HChl_ CH2 1 0.000298401 1.0097e-07 ; scaled +HChl CH2_ 1 0.000298401 1.0097e-07 ; scaled +HChl_ CH2_ 1 0.000211001 7.13969e-08 ; scaled +HChl CH3 1 0.0005082692 1.6103545e-07 +HChl_ CH3 1 0.000359401 1.13869e-07 ; scaled +HChl CH3_ 1 0.000359401 1.13869e-07 ; scaled +HChl_ CH3_ 1 0.000254135 8.05177e-08 ; scaled +HChl CH4 1 0.000704872 3.8439479e-07 +HChl_ CH4 1 0.00049842 2.71808e-07 ; scaled +HChl CH4_ 1 0.00049842 2.71808e-07 ; scaled +HChl_ CH4_ 1 0.000352436 1.92197e-07 ; scaled +HChl CH2r 1 0.0004220022 1.4279371e-07 +HChl_ CH2r 1 0.000298401 1.0097e-07 ; scaled +HChl CH2r_ 1 0.000298401 1.0097e-07 ; scaled +HChl_ CH2r_ 1 0.000211001 7.13969e-08 ; scaled +HChl CR1 1 0.000456509 1.8924656e-07 +HChl_ CR1 1 0.000322801 1.33818e-07 ; scaled +HChl CR1_ 1 0.000322801 1.33818e-07 ; scaled +HChl_ CR1_ 1 0.000228255 9.46233e-08 ; scaled +HChl HC 1 5.6488e-05 8.065602e-09 +HChl_ HC 1 3.9943e-05 5.70324e-09 ; scaled +HChl HC_ 1 3.9943e-05 5.70324e-09 ; scaled +HChl_ HC_ 1 2.8244e-05 4.0328e-09 ; scaled +HChl H 1 0 0 +HChl_ H 1 0 0 ; scaled +HChl H_ 1 0 0 ; scaled +HChl_ H_ 1 0 0 ; scaled +HChl DUM 1 0 0 +HChl_ DUM 1 0 0 ; scaled +HChl DUM_ 1 0 0 ; scaled +HChl_ DUM_ 1 0 0 ; scaled +HChl S 1 0.0006135088 2.3711558e-07 +HChl_ S 1 0.000433816 1.67666e-07 ; scaled +HChl S_ 1 0.000433816 1.67666e-07 ; scaled +HChl_ S_ 1 0.000306754 1.18558e-07 ; scaled +HChl CU1+ 1 0.000125563 4.6944427e-09 +HChl_ CU1+ 1 8.87864e-05 3.31947e-09 ; scaled +HChl CU1+_ 1 8.87864e-05 3.31947e-09 ; scaled +HChl_ CU1+_ 1 6.27815e-05 2.34722e-09 ; scaled +HChl CU2+ 1 0.000125563 4.6944427e-09 +HChl_ CU2+ 1 8.87864e-05 3.31947e-09 ; scaled +HChl CU2+_ 1 8.87864e-05 3.31947e-09 ; scaled +HChl_ CU2+_ 1 6.27815e-05 2.34722e-09 ; scaled +HChl FE 1 0 0 +HChl_ FE 1 0 0 ; scaled +HChl FE_ 1 0 0 ; scaled +HChl_ FE_ 1 0 0 ; scaled +HChl ZN2+ 1 0.000125563 6.3711698e-09 +HChl_ ZN2+ 1 8.87864e-05 4.5051e-09 ; scaled +HChl ZN2+_ 1 8.87864e-05 4.5051e-09 ; scaled +HChl_ ZN2+_ 1 6.27815e-05 3.18558e-09 ; scaled +HChl MG2+ 1 4.96112e-05 3.8282101e-09 +HChl_ MG2+ 1 3.50804e-05 2.70695e-09 ; scaled +HChl MG2+_ 1 3.50804e-05 2.70695e-09 ; scaled +HChl_ MG2+_ 1 2.48056e-05 1.91411e-09 ; scaled +HChl CA2+ 1 0.000194638 4.6275572e-08 +HChl_ CA2+ 1 0.00013763 3.27218e-08 ; scaled +HChl CA2+_ 1 0.00013763 3.27218e-08 ; scaled +HChl_ CA2+_ 1 9.7319e-05 2.31378e-08 ; scaled +HChl P 1 0.000745396 3.0891911e-07 +HChl_ P 1 0.000527075 2.18439e-07 ; scaled +HChl P_ 1 0.000527075 2.18439e-07 ; scaled +HChl_ P_ 1 0.000372698 1.5446e-07 ; scaled +HChl AR 1 0.000485981 2.0577121e-07 +HChl_ AR 1 0.00034364 1.45502e-07 ; scaled +HChl AR_ 1 0.00034364 1.45502e-07 ; scaled +HChl_ AR_ 1 0.000242991 1.02886e-07 ; scaled +HChl F 1 0.0002107248 5.7193643e-08 +HChl_ F 1 0.000149005 4.0442e-08 ; scaled +HChl F_ 1 0.000149005 4.0442e-08 ; scaled +HChl_ F_ 1 0.000105362 2.85968e-08 ; scaled +HChl CL 1 0.0005748268 2.5645991e-07 +HChl_ CL 1 0.000406464 1.81345e-07 ; scaled +HChl CL_ 1 0.000406464 1.81345e-07 ; scaled +HChl_ CL_ 1 0.000287413 1.2823e-07 ; scaled +HChl BR 1 0.001021082 5.3062481e-07 +HChl_ BR 1 0.000722014 3.75208e-07 ; scaled +HChl BR_ 1 0.000722014 3.75208e-07 ; scaled +HChl_ BR_ 1 0.000510541 2.65312e-07 ; scaled +HChl CMet 1 0.0005784494 2.885256e-07 +HChl_ CMet 1 0.000409025 2.04018e-07 ; scaled +HChl CMet_ 1 0.000409025 2.04018e-07 ; scaled +HChl_ CMet_ 1 0.000289225 1.44263e-07 ; scaled +HChl OMet 1 0.0002920184 1.0000035e-07 +HChl_ OMet 1 0.000206488 7.07109e-08 ; scaled +HChl OMet_ 1 0.000206488 7.07109e-08 ; scaled +HChl_ OMet_ 1 0.000146009 5.00002e-08 ; scaled +HChl NA+ 1 5.212246e-05 9.50823e-09 +HChl_ NA+ 1 3.68561e-05 6.72333e-09 ; scaled +HChl NA+_ 1 3.68561e-05 6.72333e-09 ; scaled +HChl_ NA+_ 1 2.60612e-05 4.75412e-09 ; scaled +HChl CL- 1 0.00072145 6.7803516e-07 +HChl_ CL- 1 0.000510142 4.79443e-07 ; scaled +HChl CL-_ 1 0.000510142 4.79443e-07 ; scaled +HChl_ CL-_ 1 0.000360725 3.39018e-07 ; scaled +HChl CChl 1 0.0003622 0.1745e-06 +HChl_ CChl 1 0.000256114 1.2339e-07 ; scaled +HChl CChl_ 1 0.000256114 1.2339e-07 ; scaled +HChl_ CChl_ 1 0.0001811 8.725e-08 ; scaled +HChl CLChl 1 0.0006493 0.3266e-06 +HChl_ CLChl 1 0.000459124 2.30941e-07 ; scaled +HChl CLChl_ 1 0.000459124 2.30941e-07 ; scaled +HChl_ CLChl_ 1 0.00032465 1.633e-07 ; scaled +HChl HChl 1 3.76996e-05 4.2999495e-09 +HChl_ HChl 1 2.66576e-05 3.04052e-09 ; scaled +HChl HChl_ 1 2.66576e-05 3.04052e-09 ; scaled +HChl_ HChl_ 1 1.88498e-05 2.14997e-09 ; scaled +SDmso O 1 0.0048877412 3.9925763e-06 +SDmso_ O 1 0.00345615 2.82318e-06 ; scaled +SDmso O_ 1 0.00345615 2.82318e-06 ; scaled +SDmso_ O_ 1 0.00244387 1.99629e-06 ; scaled +SDmso OM 1 0.0048877412 3.9925763e-06 +SDmso_ OM 1 0.00345615 2.82318e-06 ; scaled +SDmso OM_ 1 0.00345615 2.82318e-06 ; scaled +SDmso_ OM_ 1 0.00244387 1.99629e-06 ; scaled +SDmso OA 1 0.0048877412 5.216175e-06 +SDmso_ OA 1 0.00345615 3.68839e-06 ; scaled +SDmso OA_ 1 0.00345615 3.68839e-06 ; scaled +SDmso_ OA_ 1 0.00244387 2.60809e-06 ; scaled +SDmso OE 1 0.0048877412 5.216175e-06 +SDmso_ OE 1 0.00345615 3.68839e-06 ; scaled +SDmso OE_ 1 0.00345615 3.68839e-06 ; scaled +SDmso_ OE_ 1 0.00244387 2.60809e-06 ; scaled +SDmso OW 1 0.0052577132 7.5252018e-06 +SDmso_ OW 1 0.00371776 5.32112e-06 ; scaled +SDmso OW_ 1 0.00371776 5.32112e-06 ; scaled +SDmso_ OW_ 1 0.00262886 3.7626e-06 ; scaled +SDmso N 1 0.0050727272 6.0322166e-06 +SDmso_ N 1 0.00358696 4.26542e-06 ; scaled +SDmso N_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ N_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NT 1 0.0050727272 6.0322166e-06 +SDmso_ NT 1 0.00358696 4.26542e-06 ; scaled +SDmso NT_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NT_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NL 1 0.0050727272 6.0322166e-06 +SDmso_ NL 1 0.00358696 4.26542e-06 ; scaled +SDmso NL_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NL_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NR 1 0.0050727272 6.0322166e-06 +SDmso_ NR 1 0.00358696 4.26542e-06 ; scaled +SDmso NR_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NR_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NZ 1 0.0050727272 6.0322166e-06 +SDmso_ NZ 1 0.00358696 4.26542e-06 ; scaled +SDmso NZ_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NZ_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NE 1 0.0050727272 6.0322166e-06 +SDmso_ NE 1 0.00358696 4.26542e-06 ; scaled +SDmso NE_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NE_ 1 0.00253636 3.01611e-06 ; scaled +SDmso C 1 0.0049720126 8.5174342e-06 +SDmso_ C 1 0.00351574 6.02274e-06 ; scaled +SDmso C_ 1 0.00351574 6.02274e-06 ; scaled +SDmso_ C_ 1 0.00248601 4.25872e-06 ; scaled +SDmso CH0 1 0.0049720126 8.5174342e-06 +SDmso_ CH0 1 0.00351574 6.02274e-06 ; scaled +SDmso CH0_ 1 0.00351574 6.02274e-06 ; scaled +SDmso_ CH0_ 1 0.00248601 4.25872e-06 ; scaled +SDmso CH1 1 0.0055454692 8.9625478e-06 +SDmso_ CH1 1 0.00392124 6.33748e-06 ; scaled +SDmso CH1_ 1 0.00392124 6.33748e-06 ; scaled +SDmso_ CH1_ 1 0.00277273 4.48127e-06 ; scaled +SDmso CH2 1 0.0070633821 1.0096643e-05 +SDmso_ CH2 1 0.00499457 7.1394e-06 ; scaled +SDmso CH2_ 1 0.00499457 7.1394e-06 ; scaled +SDmso_ CH2_ 1 0.00353169 5.04832e-06 ; scaled +SDmso CH3 1 0.0085073006 1.1386479e-05 +SDmso_ CH3 1 0.00601557 8.05146e-06 ; scaled +SDmso CH3_ 1 0.00601557 8.05146e-06 ; scaled +SDmso_ CH3_ 1 0.00425365 5.69324e-06 ; scaled +SDmso CH4 1 0.011797996 2.7179749e-05 +SDmso_ CH4 1 0.00834244 1.9219e-05 ; scaled +SDmso CH4_ 1 0.00834244 1.9219e-05 ; scaled +SDmso_ CH4_ 1 0.005899 1.35899e-05 ; scaled +SDmso CH2r 1 0.0070633821 1.0096643e-05 +SDmso_ CH2r 1 0.00499457 7.1394e-06 ; scaled +SDmso CH2r_ 1 0.00499457 7.1394e-06 ; scaled +SDmso_ CH2r_ 1 0.00353169 5.04832e-06 ; scaled +SDmso CR1 1 0.0076409495 1.3381228e-05 +SDmso_ CR1 1 0.00540297 9.46196e-06 ; scaled +SDmso CR1_ 1 0.00540297 9.46196e-06 ; scaled +SDmso_ CR1_ 1 0.00382047 6.69061e-06 ; scaled +SDmso HC 1 0.000945484 5.703018e-07 +SDmso_ HC 1 0.000668558 4.03264e-07 ; scaled +SDmso HC_ 1 0.000668558 4.03264e-07 ; scaled +SDmso_ HC_ 1 0.000472742 2.85151e-07 ; scaled +SDmso H 1 0 0 +SDmso_ H 1 0 0 ; scaled +SDmso H_ 1 0 0 ; scaled +SDmso_ H_ 1 0 0 ; scaled +SDmso DUM 1 0 0 +SDmso_ DUM 1 0 0 ; scaled +SDmso DUM_ 1 0 0 ; scaled +SDmso_ DUM_ 1 0 0 ; scaled +SDmso S 1 0.010268778 1.6765946e-05 +SDmso_ S 1 0.00726112 1.18553e-05 ; scaled +SDmso S_ 1 0.00726112 1.18553e-05 ; scaled +SDmso_ S_ 1 0.00513439 8.38297e-06 ; scaled +SDmso CU1+ 1 0.0021016465 3.3193419e-07 +SDmso_ CU1+ 1 0.00148609 2.34713e-07 ; scaled +SDmso CU1+_ 1 0.00148609 2.34713e-07 ; scaled +SDmso_ CU1+_ 1 0.00105082 1.65967e-07 ; scaled +SDmso CU2+ 1 0.0021016465 3.3193419e-07 +SDmso_ CU2+ 1 0.00148609 2.34713e-07 ; scaled +SDmso CU2+_ 1 0.00148609 2.34713e-07 ; scaled +SDmso_ CU2+_ 1 0.00105082 1.65967e-07 ; scaled +SDmso FE 1 0 0 +SDmso_ FE 1 0 0 ; scaled +SDmso FE_ 1 0 0 ; scaled +SDmso_ FE_ 1 0 0 ; scaled +SDmso ZN2+ 1 0.0021016465 4.5049206e-07 +SDmso_ ZN2+ 1 0.00148609 3.18546e-07 ; scaled +SDmso ZN2+_ 1 0.00148609 3.18546e-07 ; scaled +SDmso_ ZN2+_ 1 0.00105082 2.25246e-07 ; scaled +SDmso MG2+ 1 0.0008303816 2.7068471e-07 +SDmso_ MG2+ 1 0.000587168 1.91403e-07 ; scaled +SDmso MG2+_ 1 0.000587168 1.91403e-07 ; scaled +SDmso_ MG2+_ 1 0.000415191 1.35342e-07 ; scaled +SDmso CA2+ 1 0.003257809 3.2720486e-06 +SDmso_ CA2+ 1 0.00230362 2.31369e-06 ; scaled +SDmso CA2+_ 1 0.00230362 2.31369e-06 ; scaled +SDmso_ CA2+_ 1 0.0016289 1.63602e-06 ; scaled +SDmso P 1 0.012476278 2.1843023e-05 +SDmso_ P 1 0.00882206 1.54453e-05 ; scaled +SDmso P_ 1 0.00882206 1.54453e-05 ; scaled +SDmso_ P_ 1 0.00623814 1.09215e-05 ; scaled +SDmso AR 1 0.0081342455 1.4549651e-05 +SDmso_ AR 1 0.00575178 1.02882e-05 ; scaled +SDmso AR_ 1 0.00575178 1.02882e-05 ; scaled +SDmso_ AR_ 1 0.00406712 7.27483e-06 ; scaled +SDmso F 1 0.0035270664 4.0440425e-06 +SDmso_ F 1 0.00249401 2.85957e-06 ; scaled +SDmso F_ 1 0.00249401 2.85957e-06 ; scaled +SDmso_ F_ 1 0.00176353 2.02202e-06 ; scaled +SDmso CL 1 0.0096213274 1.8133743e-05 +SDmso_ CL 1 0.00680331 1.28225e-05 ; scaled +SDmso CL_ 1 0.00680331 1.28225e-05 ; scaled +SDmso_ CL_ 1 0.00481066 9.06687e-06 ; scaled +SDmso BR 1 0.017090651 3.7519367e-05 +SDmso_ BR 1 0.0120849 2.65302e-05 ; scaled +SDmso BR_ 1 0.0120849 2.65302e-05 ; scaled +SDmso_ BR_ 1 0.00854533 1.87597e-05 ; scaled +SDmso CMet 1 0.0096819617 2.040104e-05 +SDmso_ CMet 1 0.00684618 1.44257e-05 ; scaled +SDmso CMet_ 1 0.00684618 1.44257e-05 ; scaled +SDmso_ CMet_ 1 0.00484098 1.02005e-05 ; scaled +SDmso OMet 1 0.0048877412 7.070815e-06 +SDmso_ OMet 1 0.00345615 4.99982e-06 ; scaled +SDmso OMet_ 1 0.00345615 4.99982e-06 ; scaled +SDmso_ OMet_ 1 0.00244387 3.53541e-06 ; scaled +SDmso NA+ 1 0.00087241453 6.72307e-07 +SDmso_ NA+ 1 0.00061689 4.75393e-07 ; scaled +SDmso NA+_ 1 0.00061689 4.75393e-07 ; scaled +SDmso_ NA+_ 1 0.000436207 3.36153e-07 ; scaled +SDmso CL- 1 0.012075475 4.7942444e-05 +SDmso_ CL- 1 0.00853865 3.39004e-05 ; scaled +SDmso CL-_ 1 0.00853865 3.39004e-05 ; scaled +SDmso_ CL-_ 1 0.00603774 2.39712e-05 ; scaled +SDmso CChl 1 0.0052712788 9.3473856e-06 +SDmso_ CChl 1 0.00372736 6.6096e-06 ; scaled +SDmso CChl_ 1 0.00372736 6.6096e-06 ; scaled +SDmso_ CChl_ 1 0.00263564 4.67369e-06 ; scaled +SDmso CLChl 1 0.0093665606 1.720225e-05 +SDmso_ CLChl 1 0.00662316 1.21638e-05 ; scaled +SDmso CLChl_ 1 0.00662316 1.21638e-05 ; scaled +SDmso_ CLChl_ 1 0.00468328 8.60112e-06 ; scaled +SDmso HChl 1 0.0006310078 3.0404041e-07 +SDmso_ HChl 1 0.00044619 2.14989e-07 ; scaled +SDmso HChl_ 1 0.00044619 2.14989e-07 ; scaled +SDmso_ HChl_ 1 0.000315504 1.5202e-07 ; scaled +SDmso SDmso 1 0.010561673 2.149806e-05 +SDmso_ SDmso 1 0.00746823 1.52014e-05 ; scaled +SDmso SDmso_ 1 0.00746823 1.52014e-05 ; scaled +SDmso_ SDmso_ 1 0.00528084 1.0749e-05 ; scaled +CDmso O 1 0.004663258 4.4449982e-06 +CDmso_ O 1 0.00329742 3.14309e-06 ; scaled +CDmso O_ 1 0.00329742 3.14309e-06 ; scaled +CDmso_ O_ 1 0.00233163 2.2225e-06 ; scaled +CDmso OM 1 0.004663258 4.4449982e-06 +CDmso_ OM 1 0.00329742 3.14309e-06 ; scaled +CDmso OM_ 1 0.00329742 3.14309e-06 ; scaled +CDmso_ OM_ 1 0.00233163 2.2225e-06 ; scaled +CDmso OA 1 0.004663258 5.80725e-06 +CDmso_ OA 1 0.00329742 4.10635e-06 ; scaled +CDmso OA_ 1 0.00329742 4.10635e-06 ; scaled +CDmso_ OA_ 1 0.00233163 2.90363e-06 ; scaled +CDmso OE 1 0.004663258 5.80725e-06 +CDmso_ OE 1 0.00329742 4.10635e-06 ; scaled +CDmso OE_ 1 0.00329742 4.10635e-06 ; scaled +CDmso_ OE_ 1 0.00233163 2.90363e-06 ; scaled +CDmso OW 1 0.005016238 8.377926e-06 +CDmso_ OW 1 0.00354702 5.92409e-06 ; scaled +CDmso OW_ 1 0.00354702 5.92409e-06 ; scaled +CDmso_ OW_ 1 0.00250812 4.18896e-06 ; scaled +CDmso N 1 0.004839748 6.715762e-06 +CDmso_ N 1 0.00342222 4.74876e-06 ; scaled +CDmso N_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ N_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NT 1 0.004839748 6.715762e-06 +CDmso_ NT 1 0.00342222 4.74876e-06 ; scaled +CDmso NT_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NT_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NL 1 0.004839748 6.715762e-06 +CDmso_ NL 1 0.00342222 4.74876e-06 ; scaled +CDmso NL_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NL_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NR 1 0.004839748 6.715762e-06 +CDmso_ NR 1 0.00342222 4.74876e-06 ; scaled +CDmso NR_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NR_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NZ 1 0.004839748 6.715762e-06 +CDmso_ NZ 1 0.00342222 4.74876e-06 ; scaled +CDmso NZ_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NZ_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NE 1 0.004839748 6.715762e-06 +CDmso_ NE 1 0.00342222 4.74876e-06 ; scaled +CDmso NE_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NE_ 1 0.00241987 3.35788e-06 ; scaled +CDmso C 1 0.004743659 9.482594e-06 +CDmso_ C 1 0.00335427 6.70521e-06 ; scaled +CDmso C_ 1 0.00335427 6.70521e-06 ; scaled +CDmso_ C_ 1 0.00237183 4.7413e-06 ; scaled +CDmso CH0 1 0.004743659 9.482594e-06 +CDmso_ CH0 1 0.00335427 6.70521e-06 ; scaled +CDmso CH0_ 1 0.00335427 6.70521e-06 ; scaled +CDmso_ CH0_ 1 0.00237183 4.7413e-06 ; scaled +CDmso CH1 1 0.005290778 9.978146e-06 +CDmso_ CH1 1 0.00374115 7.05561e-06 ; scaled +CDmso CH1_ 1 0.00374115 7.05561e-06 ; scaled +CDmso_ CH1_ 1 0.00264539 4.98907e-06 ; scaled +CDmso CH2 1 0.0067389765 1.1240753e-05 +CDmso_ CH2 1 0.00476518 7.94841e-06 ; scaled +CDmso CH2_ 1 0.00476518 7.94841e-06 ; scaled +CDmso_ CH2_ 1 0.00336949 5.62038e-06 ; scaled +CDmso CH3 1 0.008116579 1.2676747e-05 +CDmso_ CH3 1 0.00573929 8.96381e-06 ; scaled +CDmso CH3_ 1 0.00573929 8.96381e-06 ; scaled +CDmso_ CH3_ 1 0.00405829 6.33837e-06 ; scaled +CDmso CH4 1 0.01125614 3.0259644e-05 +CDmso_ CH4 1 0.00795929 2.13968e-05 ; scaled +CDmso CH4_ 1 0.00795929 2.13968e-05 ; scaled +CDmso_ CH4_ 1 0.00562807 1.51298e-05 ; scaled +CDmso CH2r 1 0.0067389765 1.1240753e-05 +CDmso_ CH2r 1 0.00476518 7.94841e-06 ; scaled +CDmso CH2r_ 1 0.00476518 7.94841e-06 ; scaled +CDmso_ CH2r_ 1 0.00336949 5.62038e-06 ; scaled +CDmso CR1 1 0.0072900175 1.4897532e-05 +CDmso_ CR1 1 0.00515482 1.05341e-05 ; scaled +CDmso CR1_ 1 0.00515482 1.05341e-05 ; scaled +CDmso_ CR1_ 1 0.00364501 7.44877e-06 ; scaled +CDmso HC 1 0.00090206 6.34926e-07 +CDmso_ HC 1 0.000637853 4.4896e-07 ; scaled +CDmso HC_ 1 0.000637853 4.4896e-07 ; scaled +CDmso_ HC_ 1 0.00045103 3.17463e-07 ; scaled +CDmso H 1 0 0 +CDmso_ H 1 0 0 ; scaled +CDmso H_ 1 0 0 ; scaled +CDmso_ H_ 1 0 0 ; scaled +CDmso DUM 1 0 0 +CDmso_ DUM 1 0 0 ; scaled +CDmso DUM_ 1 0 0 ; scaled +CDmso_ DUM_ 1 0 0 ; scaled +CDmso S 1 0.009797156 1.8665792e-05 +CDmso_ S 1 0.00692764 1.31987e-05 ; scaled +CDmso S_ 1 0.00692764 1.31987e-05 ; scaled +CDmso_ S_ 1 0.00489858 9.3329e-06 ; scaled +CDmso CU1+ 1 0.0020051225 3.6954758e-07 +CDmso_ CU1+ 1 0.00141784 2.6131e-07 ; scaled +CDmso CU1+_ 1 0.00141784 2.6131e-07 ; scaled +CDmso_ CU1+_ 1 0.00100256 1.84774e-07 ; scaled +CDmso CU2+ 1 0.0020051225 3.6954758e-07 +CDmso_ CU2+ 1 0.00141784 2.6131e-07 ; scaled +CDmso CU2+_ 1 0.00141784 2.6131e-07 ; scaled +CDmso_ CU2+_ 1 0.00100256 1.84774e-07 ; scaled +CDmso FE 1 0 0 +CDmso_ FE 1 0 0 ; scaled +CDmso FE_ 1 0 0 ; scaled +CDmso_ FE_ 1 0 0 ; scaled +CDmso ZN2+ 1 0.0020051225 5.0153992e-07 +CDmso_ ZN2+ 1 0.00141784 3.54642e-07 ; scaled +CDmso ZN2+_ 1 0.00141784 3.54642e-07 ; scaled +CDmso_ ZN2+_ 1 0.00100256 2.5077e-07 ; scaled +CDmso MG2+ 1 0.000792244 3.0135756e-07 +CDmso_ MG2+ 1 0.000560201 2.13092e-07 ; scaled +CDmso MG2+_ 1 0.000560201 2.13092e-07 ; scaled +CDmso_ MG2+_ 1 0.000396122 1.50679e-07 ; scaled +CDmso CA2+ 1 0.003108185 3.6428234e-06 +CDmso_ CA2+ 1 0.00219782 2.57587e-06 ; scaled +CDmso CA2+_ 1 0.00219782 2.57587e-06 ; scaled +CDmso_ CA2+_ 1 0.00155409 1.82141e-06 ; scaled +CDmso P 1 0.01190327 2.4318182e-05 +CDmso_ P 1 0.00841688 1.71956e-05 ; scaled +CDmso P_ 1 0.00841688 1.71956e-05 ; scaled +CDmso_ P_ 1 0.00595164 1.21591e-05 ; scaled +CDmso AR 1 0.0077606575 1.6198356e-05 +CDmso_ AR 1 0.00548761 1.1454e-05 ; scaled +CDmso AR_ 1 0.00548761 1.1454e-05 ; scaled +CDmso_ AR_ 1 0.00388033 8.09918e-06 ; scaled +CDmso F 1 0.003365076 4.5022964e-06 +CDmso_ F 1 0.00237947 3.1836e-06 ; scaled +CDmso F_ 1 0.00237947 3.1836e-06 ; scaled +CDmso_ F_ 1 0.00168254 2.25115e-06 ; scaled +CDmso CL 1 0.009179441 2.0188582e-05 +CDmso_ CL 1 0.00649084 1.42755e-05 ; scaled +CDmso CL_ 1 0.00649084 1.42755e-05 ; scaled +CDmso_ CL_ 1 0.00458972 1.00943e-05 ; scaled +CDmso BR 1 0.016305715 4.1770904e-05 +CDmso_ BR 1 0.0115299 2.95365e-05 ; scaled +CDmso BR_ 1 0.0115299 2.95365e-05 ; scaled +CDmso_ BR_ 1 0.00815286 2.08855e-05 ; scaled +CDmso CMet 1 0.0092372905 2.27128e-05 +CDmso_ CMet 1 0.00653175 1.60604e-05 ; scaled +CDmso CMet_ 1 0.00653175 1.60604e-05 ; scaled +CDmso_ CMet_ 1 0.00461865 1.13564e-05 ; scaled +CDmso OMet 1 0.004663258 7.87205e-06 +CDmso_ OMet 1 0.00329742 5.56638e-06 ; scaled +CDmso OMet_ 1 0.00329742 5.56638e-06 ; scaled +CDmso_ OMet_ 1 0.00233163 3.93603e-06 ; scaled +CDmso NA+ 1 0.00083234645 7.4849e-07 +CDmso_ NA+ 1 0.000588558 5.29262e-07 ; scaled +CDmso NA+_ 1 0.000588558 5.29262e-07 ; scaled +CDmso_ NA+_ 1 0.000416173 3.74245e-07 ; scaled +CDmso CL- 1 0.011520875 5.337508e-05 +CDmso_ CL- 1 0.00814649 3.77419e-05 ; scaled +CDmso CL-_ 1 0.00814649 3.77419e-05 ; scaled +CDmso_ CL-_ 1 0.00576044 2.66875e-05 ; scaled +CDmso CChl 1 0.0050291806 1.0406592e-05 +CDmso_ CChl 1 0.00355617 7.35857e-06 ; scaled +CDmso CChl_ 1 0.00355617 7.35857e-06 ; scaled +CDmso_ CChl_ 1 0.00251459 5.2033e-06 ; scaled +CDmso CLChl 1 0.0089363751 1.9151536e-05 +CDmso_ CLChl 1 0.00631897 1.35422e-05 ; scaled +CDmso CLChl_ 1 0.00631897 1.35422e-05 ; scaled +CDmso_ CLChl_ 1 0.00446819 9.57577e-06 ; scaled +CDmso HChl 1 0.000602027 3.3849299e-07 +CDmso_ HChl 1 0.000425697 2.39351e-07 ; scaled +CDmso HChl_ 1 0.000425697 2.39351e-07 ; scaled +CDmso_ HChl_ 1 0.000301013 1.69246e-07 ; scaled +CDmso SDmso 1 0.010076599 2.3934129e-05 +CDmso_ SDmso 1 0.00712523 1.6924e-05 ; scaled +CDmso SDmso_ 1 0.00712523 1.6924e-05 ; scaled +CDmso_ SDmso_ 1 0.0050383 1.19671e-05 ; scaled +CDmso CDmso 1 0.0096138025 2.6646244e-05 +CDmso_ CDmso 1 0.00679798 1.88417e-05 ; scaled +CDmso CDmso_ 1 0.00679798 1.88417e-05 ; scaled +CDmso_ CDmso_ 1 0.0048069 1.33231e-05 ; scaled +ODmso O 1 0.0022663291 7.4645315e-07 +ODmso_ O 1 0.00160254 5.27822e-07 ; scaled +ODmso O_ 1 0.00160254 5.27822e-07 ; scaled +ODmso_ O_ 1 0.00113316 3.73227e-07 ; scaled +ODmso OM 1 0.0022663291 7.4645315e-07 +ODmso_ OM 1 0.00160254 5.27822e-07 ; scaled +ODmso OM_ 1 0.00160254 5.27822e-07 ; scaled +ODmso_ OM_ 1 0.00113316 3.73227e-07 ; scaled +ODmso OA 1 0.0022663291 9.752175e-07 +ODmso_ OA 1 0.00160254 6.89583e-07 ; scaled +ODmso OA_ 1 0.00160254 6.89583e-07 ; scaled +ODmso_ OA_ 1 0.00113316 4.87609e-07 ; scaled +ODmso OE 1 0.0022663291 9.752175e-07 +ODmso_ OE 1 0.00160254 6.89583e-07 ; scaled +ODmso OE_ 1 0.00160254 6.89583e-07 ; scaled +ODmso_ OE_ 1 0.00113316 4.87609e-07 ; scaled +ODmso OW 1 0.0024378763 1.4069138e-06 +ODmso_ OW 1 0.00172384 9.94838e-07 ; scaled +ODmso OW_ 1 0.00172384 9.94838e-07 ; scaled +ODmso_ OW_ 1 0.00121894 7.03457e-07 ; scaled +ODmso N 1 0.0023521027 1.1277849e-06 +ODmso_ N 1 0.00166319 7.97464e-07 ; scaled +ODmso N_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ N_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NT 1 0.0023521027 1.1277849e-06 +ODmso_ NT 1 0.00166319 7.97464e-07 ; scaled +ODmso NT_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NT_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NL 1 0.0023521027 1.1277849e-06 +ODmso_ NL 1 0.00166319 7.97464e-07 ; scaled +ODmso NL_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NL_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NR 1 0.0023521027 1.1277849e-06 +ODmso_ NR 1 0.00166319 7.97464e-07 ; scaled +ODmso NR_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NR_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NZ 1 0.0023521027 1.1277849e-06 +ODmso_ NZ 1 0.00166319 7.97464e-07 ; scaled +ODmso NZ_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NZ_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NE 1 0.0023521027 1.1277849e-06 +ODmso_ NE 1 0.00166319 7.97464e-07 ; scaled +ODmso NE_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NE_ 1 0.00117605 5.63892e-07 ; scaled +ODmso C 1 0.0023054038 1.5924218e-06 +ODmso_ C 1 0.00163017 1.12601e-06 ; scaled +ODmso C_ 1 0.00163017 1.12601e-06 ; scaled +ODmso_ C_ 1 0.0011527 7.96211e-07 ; scaled +ODmso CH0 1 0.0023054038 1.5924218e-06 +ODmso_ CH0 1 0.00163017 1.12601e-06 ; scaled +ODmso CH0_ 1 0.00163017 1.12601e-06 ; scaled +ODmso_ CH0_ 1 0.0011527 7.96211e-07 ; scaled +ODmso CH1 1 0.0025713019 1.6756404e-06 +ODmso_ CH1 1 0.00181819 1.18486e-06 ; scaled +ODmso CH1_ 1 0.00181819 1.18486e-06 ; scaled +ODmso_ CH1_ 1 0.00128565 8.3782e-07 ; scaled +ODmso CH2 1 0.003275122 1.8876712e-06 +ODmso_ CH2 1 0.00231586 1.33479e-06 ; scaled +ODmso CH2_ 1 0.00231586 1.33479e-06 ; scaled +ODmso_ CH2_ 1 0.00163756 9.43836e-07 ; scaled +ODmso CH3 1 0.0039446326 2.1288192e-06 +ODmso_ CH3 1 0.00278928 1.5053e-06 ; scaled +ODmso CH3_ 1 0.00278928 1.5053e-06 ; scaled +ODmso_ CH3_ 1 0.00197232 1.06441e-06 ; scaled +ODmso CH4 1 0.0054704496 5.0815333e-06 +ODmso_ CH4 1 0.00386819 3.59319e-06 ; scaled +ODmso CH4_ 1 0.00386819 3.59319e-06 ; scaled +ODmso_ CH4_ 1 0.00273522 2.54077e-06 ; scaled +ODmso CH2r 1 0.003275122 1.8876712e-06 +ODmso_ CH2r 1 0.00231586 1.33479e-06 ; scaled +ODmso CH2r_ 1 0.00231586 1.33479e-06 ; scaled +ODmso_ CH2r_ 1 0.00163756 9.43836e-07 ; scaled +ODmso CR1 1 0.0035429262 2.501758e-06 +ODmso_ CR1 1 0.00250523 1.76901e-06 ; scaled +ODmso CR1_ 1 0.00250523 1.76901e-06 ; scaled +ODmso_ CR1_ 1 0.00177146 1.25088e-06 ; scaled +ODmso HC 1 0.0004383984 1.0662378e-07 +ODmso_ HC 1 0.000309994 7.53944e-08 ; scaled +ODmso HC_ 1 0.000309994 7.53944e-08 ; scaled +ODmso_ HC_ 1 0.000219199 5.33119e-08 ; scaled +ODmso H 1 0 0 +ODmso_ H 1 0 0 ; scaled +ODmso H_ 1 0 0 ; scaled +ODmso_ H_ 1 0 0 ; scaled +ODmso DUM 1 0 0 +ODmso_ DUM 1 0 0 ; scaled +ODmso DUM_ 1 0 0 ; scaled +ODmso_ DUM_ 1 0 0 ; scaled +ODmso S 1 0.0047613878 3.1345658e-06 +ODmso_ S 1 0.00336681 2.21647e-06 ; scaled +ODmso S_ 1 0.00336681 2.21647e-06 ; scaled +ODmso_ S_ 1 0.00238069 1.56728e-06 ; scaled +ODmso CU1+ 1 0.0009744834 6.2058507e-08 +ODmso_ CU1+ 1 0.000689064 4.3882e-08 ; scaled +ODmso CU1+_ 1 0.000689064 4.3882e-08 ; scaled +ODmso_ CU1+_ 1 0.000487242 3.10293e-08 ; scaled +ODmso CU2+ 1 0.0009744834 6.2058507e-08 +ODmso_ CU2+ 1 0.000689064 4.3882e-08 ; scaled +ODmso CU2+_ 1 0.000689064 4.3882e-08 ; scaled +ODmso_ CU2+_ 1 0.000487242 3.10293e-08 ; scaled +ODmso FE 1 0 0 +ODmso_ FE 1 0 0 ; scaled +ODmso FE_ 1 0 0 ; scaled +ODmso_ FE_ 1 0 0 ; scaled +ODmso ZN2+ 1 0.0009744834 8.4224118e-08 +ODmso_ ZN2+ 1 0.000689064 5.95554e-08 ; scaled +ODmso ZN2+_ 1 0.000689064 5.95554e-08 ; scaled +ODmso_ ZN2+_ 1 0.000487242 4.21121e-08 ; scaled +ODmso MG2+ 1 0.00038502816 5.0607287e-08 +ODmso_ MG2+ 1 0.000272256 3.57848e-08 ; scaled +ODmso MG2+_ 1 0.000272256 3.57848e-08 ; scaled +ODmso_ MG2+_ 1 0.000192514 2.53036e-08 ; scaled +ODmso CA2+ 1 0.0015105684 6.117431e-07 +ODmso_ CA2+ 1 0.00106813 4.32568e-07 ; scaled +ODmso CA2+_ 1 0.00106813 4.32568e-07 ; scaled +ODmso_ CA2+_ 1 0.000755284 3.05872e-07 ; scaled +ODmso P 1 0.0057849528 4.0837775e-06 +ODmso_ P 1 0.00409058 2.88767e-06 ; scaled +ODmso P_ 1 0.00409058 2.88767e-06 ; scaled +ODmso_ P_ 1 0.00289248 2.04189e-06 ; scaled +ODmso AR 1 0.0037716558 2.7202067e-06 +ODmso_ AR 1 0.00266696 1.92348e-06 ; scaled +ODmso AR_ 1 0.00266696 1.92348e-06 ; scaled +ODmso_ AR_ 1 0.00188583 1.3601e-06 ; scaled +ODmso F 1 0.0016354166 7.5607529e-07 +ODmso_ F 1 0.00115641 5.34626e-07 ; scaled +ODmso F_ 1 0.00115641 5.34626e-07 ; scaled +ODmso_ F_ 1 0.000817708 3.78038e-07 ; scaled +ODmso CL 1 0.0044611802 3.3902895e-06 +ODmso_ CL 1 0.00315453 2.3973e-06 ; scaled +ODmso CL_ 1 0.00315453 2.3973e-06 ; scaled +ODmso_ CL_ 1 0.00223059 1.69514e-06 ; scaled +ODmso BR 1 0.0079245276 7.0146311e-06 +ODmso_ BR 1 0.00560349 4.96009e-06 ; scaled +ODmso BR_ 1 0.00560349 4.96009e-06 ; scaled +ODmso_ BR_ 1 0.00396226 3.50732e-06 ; scaled +ODmso CMet 1 0.0044892949 3.814184e-06 +ODmso_ CMet 1 0.00317441 2.69704e-06 ; scaled +ODmso CMet_ 1 0.00317441 2.69704e-06 ; scaled +ODmso_ CMet_ 1 0.00224465 1.90709e-06 ; scaled +ODmso OMet 1 0.0022663291 1.3219615e-06 +ODmso_ OMet 1 0.00160254 9.34768e-07 ; scaled +ODmso OMet_ 1 0.00160254 9.34768e-07 ; scaled +ODmso_ OMet_ 1 0.00113316 6.60981e-07 ; scaled +ODmso NA+ 1 0.00040451783 1.256947e-07 +ODmso_ NA+ 1 0.000286037 8.88796e-08 ; scaled +ODmso NA+_ 1 0.000286037 8.88796e-08 ; scaled +ODmso_ NA+_ 1 0.000202259 6.28474e-08 ; scaled +ODmso CL- 1 0.00559911 8.9633324e-06 +ODmso_ CL- 1 0.00395917 6.33803e-06 ; scaled +ODmso CL-_ 1 0.00395917 6.33803e-06 ; scaled +ODmso_ CL-_ 1 0.00279956 4.48167e-06 ; scaled +ODmso CChl 1 0.0024441664 1.7475898e-06 +ODmso_ CChl 1 0.00172829 1.23573e-06 ; scaled +ODmso CChl_ 1 0.00172829 1.23573e-06 ; scaled +ODmso_ CChl_ 1 0.00122208 8.73795e-07 ; scaled +ODmso CLChl 1 0.0043430509 3.2161373e-06 +ODmso_ CLChl 1 0.003071 2.27415e-06 ; scaled +ODmso CLChl_ 1 0.003071 2.27415e-06 ; scaled +ODmso_ CLChl_ 1 0.00217153 1.60807e-06 ; scaled +ODmso HChl 1 0.00029258328 5.6843478e-08 +ODmso_ HChl 1 0.000206888 4.01944e-08 ; scaled +ODmso HChl_ 1 0.000206888 4.01944e-08 ; scaled +ODmso_ HChl_ 1 0.000146292 2.84217e-08 ; scaled +ODmso SDmso 1 0.004897196 4.0192831e-06 +ODmso_ SDmso 1 0.00346284 2.84206e-06 ; scaled +ODmso SDmso_ 1 0.00346284 2.84206e-06 ; scaled +ODmso_ SDmso_ 1 0.0024486 2.00964e-06 ; scaled +ODmso CDmso 1 0.0046722786 4.4747313e-06 +ODmso_ CDmso 1 0.0033038 3.16411e-06 ; scaled +ODmso CDmso_ 1 0.0033038 3.16411e-06 ; scaled +ODmso_ CDmso_ 1 0.00233614 2.23737e-06 ; scaled +ODmso ODmso 1 0.0022707131 7.5144626e-07 +ODmso_ ODmso 1 0.00160564 5.31353e-07 ; scaled +ODmso ODmso_ 1 0.00160564 5.31353e-07 ; scaled +ODmso_ ODmso_ 1 0.00113536 3.75723e-07 ; scaled +CCl4 O 1 0.0024394475 2.3738805e-06 +CCl4_ O 1 0.00172495 1.67859e-06 ; scaled +CCl4 O_ 1 0.00172495 1.67859e-06 ; scaled +CCl4_ O_ 1 0.00121972 1.18694e-06 ; scaled +CCl4 OM 1 0.0024394475 2.3738805e-06 +CCl4_ OM 1 0.00172495 1.67859e-06 ; scaled +CCl4 OM_ 1 0.00172495 1.67859e-06 ; scaled +CCl4_ OM_ 1 0.00121972 1.18694e-06 ; scaled +CCl4 OA 1 0.0024394475 3.1014e-06 +CCl4_ OA 1 0.00172495 2.19302e-06 ; scaled +CCl4 OA_ 1 0.00172495 2.19302e-06 ; scaled +CCl4_ OA_ 1 0.00121972 1.5507e-06 ; scaled +CCl4 OE 1 0.0024394475 3.1014e-06 +CCl4_ OE 1 0.00172495 2.19302e-06 ; scaled +CCl4 OE_ 1 0.00172495 2.19302e-06 ; scaled +CCl4_ OE_ 1 0.00121972 1.5507e-06 ; scaled +CCl4 OW 1 0.0026240987 4.4742864e-06 +CCl4_ OW 1 0.00185552 3.1638e-06 ; scaled +CCl4 OW_ 1 0.00185552 3.1638e-06 ; scaled +CCl4_ OW_ 1 0.00131205 2.23714e-06 ; scaled +CCl4 N 1 0.0025317731 3.5865968e-06 +CCl4_ N 1 0.00179023 2.53611e-06 ; scaled +CCl4 N_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ N_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NT 1 0.0025317731 3.5865968e-06 +CCl4_ NT 1 0.00179023 2.53611e-06 ; scaled +CCl4 NT_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NT_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NL 1 0.0025317731 3.5865968e-06 +CCl4_ NL 1 0.00179023 2.53611e-06 ; scaled +CCl4 NL_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NL_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NR 1 0.0025317731 3.5865968e-06 +CCl4_ NR 1 0.00179023 2.53611e-06 ; scaled +CCl4 NR_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NR_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NZ 1 0.0025317731 3.5865968e-06 +CCl4_ NZ 1 0.00179023 2.53611e-06 ; scaled +CCl4 NZ_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NZ_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NE 1 0.0025317731 3.5865968e-06 +CCl4_ NE 1 0.00179023 2.53611e-06 ; scaled +CCl4 NE_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NE_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 C 1 0.002481507 5.0642416e-06 +CCl4_ C 1 0.00175469 3.58096e-06 ; scaled +CCl4 C_ 1 0.00175469 3.58096e-06 ; scaled +CCl4_ C_ 1 0.00124075 2.53212e-06 ; scaled +CCl4 CH0 1 0.002481507 5.0642416e-06 +CCl4_ CH0 1 0.00175469 3.58096e-06 ; scaled +CCl4 CH0_ 1 0.00175469 3.58096e-06 ; scaled +CCl4_ CH0_ 1 0.00124075 2.53212e-06 ; scaled +CCl4 CH1 1 0.0027677163 5.3288944e-06 +CCl4_ CH1 1 0.00195707 3.7681e-06 ; scaled +CCl4 CH1_ 1 0.00195707 3.7681e-06 ; scaled +CCl4_ CH1_ 1 0.00138386 2.66445e-06 ; scaled +CCl4 CH2 1 0.0035252992 6.0031978e-06 +CCl4_ CH2 1 0.00249276 4.2449e-06 ; scaled +CCl4 CH2_ 1 0.00249276 4.2449e-06 ; scaled +CCl4_ CH2_ 1 0.00176265 3.0016e-06 ; scaled +CCl4 CH3 1 0.0042459518 6.7700998e-06 +CCl4_ CH3 1 0.00300234 4.78718e-06 ; scaled +CCl4 CH3_ 1 0.00300234 4.78718e-06 ; scaled +CCl4_ CH3_ 1 0.00212298 3.38505e-06 ; scaled +CCl4 CH4 1 0.0058883216 1.6160362e-05 +CCl4_ CH4 1 0.00416367 1.14271e-05 ; scaled +CCl4 CH4_ 1 0.00416367 1.14271e-05 ; scaled +CCl4_ CH4_ 1 0.00294416 8.08018e-06 ; scaled +CCl4 CH2r 1 0.0035252992 6.0031978e-06 +CCl4_ CH2r 1 0.00249276 4.2449e-06 ; scaled +CCl4 CH2r_ 1 0.00249276 4.2449e-06 ; scaled +CCl4_ CH2r_ 1 0.00176265 3.0016e-06 ; scaled +CCl4 CR1 1 0.0038135602 7.9561248e-06 +CCl4_ CR1 1 0.00269659 5.62583e-06 ; scaled +CCl4 CR1_ 1 0.00269659 5.62583e-06 ; scaled +CCl4_ CR1_ 1 0.00190678 3.97806e-06 ; scaled +CCl4 HC 1 0.0004718864 3.390864e-07 +CCl4_ HC 1 0.000333674 2.3977e-07 ; scaled +CCl4 HC_ 1 0.000333674 2.3977e-07 ; scaled +CCl4_ HC_ 1 0.000235943 1.69543e-07 ; scaled +CCl4 H 1 0 0 +CCl4_ H 1 0 0 ; scaled +CCl4 H_ 1 0 0 ; scaled +CCl4_ H_ 1 0 0 ; scaled +CCl4 DUM 1 0 0 +CCl4_ DUM 1 0 0 ; scaled +CCl4 DUM_ 1 0 0 ; scaled +CCl4_ DUM_ 1 0 0 ; scaled +CCl4 S 1 0.0051250966 9.9685888e-06 +CCl4_ S 1 0.00362399 7.04886e-06 ; scaled +CCl4 S_ 1 0.00362399 7.04886e-06 ; scaled +CCl4_ S_ 1 0.00256255 4.98429e-06 ; scaled +CCl4 CU1+ 1 0.0010489214 1.9735931e-07 +CCl4_ CU1+ 1 0.000741699 1.39554e-07 ; scaled +CCl4 CU1+_ 1 0.000741699 1.39554e-07 ; scaled +CCl4_ CU1+_ 1 0.000524461 9.86797e-08 ; scaled +CCl4 CU2+ 1 0.0010489214 1.9735931e-07 +CCl4_ CU2+ 1 0.000741699 1.39554e-07 ; scaled +CCl4 CU2+_ 1 0.000741699 1.39554e-07 ; scaled +CCl4_ CU2+_ 1 0.000524461 9.86797e-08 ; scaled +CCl4 FE 1 0 0 +CCl4_ FE 1 0 0 ; scaled +CCl4 FE_ 1 0 0 ; scaled +CCl4_ FE_ 1 0 0 ; scaled +CCl4 ZN2+ 1 0.0010489214 2.6785069e-07 +CCl4_ ZN2+ 1 0.000741699 1.89399e-07 ; scaled +CCl4 ZN2+_ 1 0.000741699 1.89399e-07 ; scaled +CCl4_ ZN2+_ 1 0.000524461 1.33925e-07 ; scaled +CCl4 MG2+ 1 0.00041443936 1.6094198e-07 +CCl4_ MG2+ 1 0.000293053 1.13803e-07 ; scaled +CCl4 MG2+_ 1 0.000293053 1.13803e-07 ; scaled +CCl4_ MG2+_ 1 0.00020722 8.0471e-08 ; scaled +CCl4 CA2+ 1 0.0016259564 1.9454738e-06 +CCl4_ CA2+ 1 0.00114972 1.37566e-06 ; scaled +CCl4 CA2+_ 1 0.00114972 1.37566e-06 ; scaled +CCl4_ CA2+_ 1 0.000812978 9.72737e-07 ; scaled +CCl4 P 1 0.0062268488 1.2987285e-05 +CCl4_ P 1 0.00440305 9.1834e-06 ; scaled +CCl4 P_ 1 0.00440305 9.1834e-06 ; scaled +CCl4_ P_ 1 0.00311342 6.49364e-06 ; scaled +CCl4 AR 1 0.0040597618 8.6508384e-06 +CCl4_ AR 1 0.00287069 6.11707e-06 ; scaled +CCl4 AR_ 1 0.00287069 6.11707e-06 ; scaled +CCl4_ AR_ 1 0.00202988 4.32542e-06 ; scaled +CCl4 F 1 0.0017603414 2.404481e-06 +CCl4_ F 1 0.00124475 1.70022e-06 ; scaled +CCl4 F_ 1 0.00124475 1.70022e-06 ; scaled +CCl4_ F_ 1 0.000880171 1.20224e-06 ; scaled +CCl4 CL 1 0.004801957 1.0781845e-05 +CCl4_ CL 1 0.0033955 7.62392e-06 ; scaled +CCl4 CL_ 1 0.0033955 7.62392e-06 ; scaled +CCl4_ CL_ 1 0.00240098 5.39092e-06 ; scaled +CCl4 BR 1 0.0085298596 2.2308026e-05 +CCl4_ BR 1 0.00603152 1.57742e-05 ; scaled +CCl4 BR_ 1 0.00603152 1.57742e-05 ; 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scaled +CLCl4_ C_ 1 0.00210939 3.28198e-06 ; scaled +CLCl4 CH0 1 0.0042187844 6.5639684e-06 +CLCl4_ CH0 1 0.00298313 4.64143e-06 ; scaled +CLCl4 CH0_ 1 0.00298313 4.64143e-06 ; scaled +CLCl4_ CH0_ 1 0.00210939 3.28198e-06 ; scaled +CLCl4 CH1 1 0.004705366 6.9069956e-06 +CLCl4_ CH1 1 0.0033272 4.88398e-06 ; scaled +CLCl4 CH1_ 1 0.0033272 4.88398e-06 ; scaled +CLCl4_ CH1_ 1 0.00235268 3.4535e-06 ; scaled +CLCl4 CH2 1 0.0059933247 7.7809875e-06 +CLCl4_ CH2 1 0.00423792 5.50199e-06 ; scaled +CLCl4 CH2_ 1 0.00423792 5.50199e-06 ; scaled +CLCl4_ CH2_ 1 0.00299666 3.89049e-06 ; scaled +CLCl4 CH3 1 0.0072184988 8.7750002e-06 +CLCl4_ CH3 1 0.00510425 6.20486e-06 ; scaled +CLCl4 CH3_ 1 0.00510425 6.20486e-06 ; scaled +CLCl4_ CH3_ 1 0.00360925 4.3875e-06 ; scaled +CLCl4 CH4 1 0.010010675 2.0946098e-05 +CLCl4_ CH4 1 0.00707862 1.48111e-05 ; scaled +CLCl4 CH4_ 1 0.00707862 1.48111e-05 ; scaled +CLCl4_ CH4_ 1 0.00500534 1.0473e-05 ; scaled +CLCl4 CH2r 1 0.0059933247 7.7809875e-06 +CLCl4_ CH2r 1 0.00423792 5.50199e-06 ; scaled +CLCl4 CH2r_ 1 0.00423792 5.50199e-06 ; scaled +CLCl4_ CH2r_ 1 0.00299666 3.89049e-06 ; scaled +CLCl4 CR1 1 0.0064833944 1.0312255e-05 +CLCl4_ CR1 1 0.00458445 7.29187e-06 ; scaled +CLCl4 CR1_ 1 0.00458445 7.29187e-06 ; scaled +CLCl4_ CR1_ 1 0.0032417 5.15613e-06 ; scaled +CLCl4 HC 1 0.0008022492 4.395036e-07 +CLCl4_ HC 1 0.000567276 3.10776e-07 ; scaled +CLCl4 HC_ 1 0.000567276 3.10776e-07 ; scaled +CLCl4_ HC_ 1 0.000401125 2.19752e-07 ; scaled +CLCl4 H 1 0 0 +CLCl4_ H 1 0 0 ; scaled +CLCl4 H_ 1 0 0 ; scaled +CLCl4_ H_ 1 0 0 ; scaled +CLCl4 DUM 1 0 0 +CLCl4_ DUM 1 0 0 ; scaled +CLCl4 DUM_ 1 0 0 ; scaled +CLCl4_ DUM_ 1 0 0 ; scaled +CLCl4 S 1 0.0087131239 1.2920691e-05 +CLCl4_ S 1 0.00616111 9.13631e-06 ; scaled +CLCl4 S_ 1 0.00616111 9.13631e-06 ; scaled +CLCl4_ S_ 1 0.00435656 6.46035e-06 ; scaled +CLCl4 CU1+ 1 0.0017832604 2.5580539e-07 +CLCl4_ CU1+ 1 0.00126096 1.80882e-07 ; scaled +CLCl4 CU1+_ 1 0.00126096 1.80882e-07 ; scaled +CLCl4_ CU1+_ 1 0.00089163 1.27903e-07 ; scaled +CLCl4 CU2+ 1 0.0017832604 2.5580539e-07 +CLCl4_ CU2+ 1 0.00126096 1.80882e-07 ; scaled +CLCl4 CU2+_ 1 0.00126096 1.80882e-07 ; scaled +CLCl4_ CU2+_ 1 0.00089163 1.27903e-07 ; scaled +CLCl4 FE 1 0 0 +CLCl4_ FE 1 0 0 ; scaled +CLCl4 FE_ 1 0 0 ; scaled +CLCl4_ FE_ 1 0 0 ; scaled +CLCl4 ZN2+ 1 0.0017832604 3.4717211e-07 +CLCl4_ ZN2+ 1 0.00126096 2.45488e-07 ; scaled +CLCl4 ZN2+_ 1 0.00126096 2.45488e-07 ; scaled +CLCl4_ ZN2+_ 1 0.00089163 1.73586e-07 ; scaled +CLCl4 MG2+ 1 0.00070458408 2.0860342e-07 +CLCl4_ MG2+ 1 0.000498216 1.47505e-07 ; scaled +CLCl4 MG2+_ 1 0.000498216 1.47505e-07 ; scaled +CLCl4_ MG2+_ 1 0.000352292 1.04302e-07 ; scaled +CLCl4 CA2+ 1 0.0027642717 2.5216072e-06 +CLCl4_ CA2+ 1 0.00195464 1.78305e-06 ; scaled +CLCl4 CA2+_ 1 0.00195464 1.78305e-06 ; scaled +CLCl4_ CA2+_ 1 0.00138214 1.2608e-06 ; scaled +CLCl4 P 1 0.010586201 1.6833345e-05 +CLCl4_ P 1 0.00748557 1.1903e-05 ; scaled +CLCl4 P_ 1 0.00748557 1.1903e-05 ; scaled +CLCl4_ P_ 1 0.0052931 8.41667e-06 ; scaled +CLCl4 AR 1 0.0069019592 1.1212702e-05 +CLCl4_ AR 1 0.00488042 7.92858e-06 ; scaled +CLCl4 AR_ 1 0.00488042 7.92858e-06 ; scaled +CLCl4_ AR_ 1 0.00345098 5.60635e-06 ; scaled +CLCl4 F 1 0.0029927383 3.116545e-06 +CLCl4_ F 1 0.00211619 2.20373e-06 ; scaled +CLCl4 F_ 1 0.00211619 2.20373e-06 ; scaled +CLCl4_ F_ 1 0.00149637 1.55827e-06 ; scaled +CLCl4 CL 1 0.0081637576 1.3974785e-05 +CLCl4_ CL 1 0.00577265 9.88167e-06 ; scaled +CLCl4 CL_ 1 0.00577265 9.88167e-06 ; scaled +CLCl4_ CL_ 1 0.00408188 6.98739e-06 ; scaled +CLCl4 BR 1 0.014501526 2.8914334e-05 +CLCl4_ BR 1 0.0102541 2.04455e-05 ; scaled +CLCl4 BR_ 1 0.0102541 2.04455e-05 ; scaled +CLCl4_ BR_ 1 0.00725076 1.44572e-05 ; scaled +CLCl4 CMet 1 0.0082152062 1.572208e-05 +CLCl4_ CMet 1 0.00580903 1.11172e-05 ; scaled +CLCl4 CMet_ 1 0.00580903 1.11172e-05 ; scaled +CLCl4_ CMet_ 1 0.0041076 7.86104e-06 ; scaled +CLCl4 OMet 1 0.0041472796 5.44913e-06 +CLCl4_ OMet 1 0.00293257 3.85312e-06 ; scaled +CLCl4 OMet_ 1 0.00293257 3.85312e-06 ; scaled +CLCl4_ OMet_ 1 0.00207364 2.72456e-06 ; scaled +CLCl4 NA+ 1 0.00074024929 5.18114e-07 +CLCl4_ NA+ 1 0.000523435 3.66362e-07 ; 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scaled +CLCl4 CDmso 1 0.008550058 1.8444858e-05 +CLCl4_ CDmso 1 0.0060458 1.30425e-05 ; scaled +CLCl4 CDmso_ 1 0.0060458 1.30425e-05 ; scaled +CLCl4_ CDmso_ 1 0.00427503 9.22243e-06 ; scaled +CLCl4 ODmso 1 0.0041553021 3.0974642e-06 +CLCl4_ ODmso 1 0.00293824 2.19024e-06 ; scaled +CLCl4 ODmso_ 1 0.00293824 2.19024e-06 ; scaled +CLCl4_ ODmso_ 1 0.00207765 1.54873e-06 ; scaled +CLCl4 CCl4 1 0.0044727137 9.8505978e-06 +CLCl4_ CCl4 1 0.00316269 6.96542e-06 ; scaled +CLCl4 CCl4_ 1 0.00316269 6.96542e-06 ; scaled +CLCl4_ CCl4_ 1 0.00223636 4.9253e-06 ; scaled +CLCl4 CLCl4 1 0.0076040144 1.2767758e-05 +CLCl4_ CLCl4 1 0.00537685 9.02817e-06 ; scaled +CLCl4 CLCl4_ 1 0.00537685 9.02817e-06 ; scaled +CLCl4_ CLCl4_ 1 0.00380201 6.38388e-06 ; scaled +FTFE O 1 0.0016322592 8.611e-07 +FTFE_ O 1 0.00115418 6.0889e-07 ; scaled +FTFE O_ 1 0.00115418 6.0889e-07 ; scaled +FTFE_ O_ 1 0.00081613 4.3055e-07 ; scaled +FTFE OM 1 0.0016322592 8.611e-07 +FTFE_ OM 1 0.00115418 6.0889e-07 ; scaled +FTFE OM_ 1 0.00115418 6.0889e-07 ; scaled +FTFE_ OM_ 1 0.00081613 4.3055e-07 ; scaled +FTFE OA 1 0.0016322592 1.125e-06 +FTFE_ OA 1 0.00115418 7.95495e-07 ; scaled +FTFE OA_ 1 0.00115418 7.95495e-07 ; scaled +FTFE_ OA_ 1 0.00081613 5.625e-07 ; scaled +FTFE OE 1 0.0016322592 1.125e-06 +FTFE_ OE 1 0.00115418 7.95495e-07 ; scaled +FTFE OE_ 1 0.00115418 7.95495e-07 ; scaled +FTFE_ OE_ 1 0.00081613 5.625e-07 ; scaled +FTFE OW 1 0.0017558112 1.623e-06 +FTFE_ OW 1 0.00124155 1.14763e-06 ; scaled +FTFE OW_ 1 0.00124155 1.14763e-06 ; scaled +FTFE_ OW_ 1 0.000877906 8.115e-07 ; scaled +FTFE N 1 0.0016940352 1.301e-06 +FTFE_ N 1 0.00119786 9.19946e-07 ; scaled +FTFE N_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ N_ 1 0.000847018 6.505e-07 ; scaled +FTFE NT 1 0.0016940352 1.301e-06 +FTFE_ NT 1 0.00119786 9.19946e-07 ; scaled +FTFE NT_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NT_ 1 0.000847018 6.505e-07 ; scaled +FTFE NL 1 0.0016940352 1.301e-06 +FTFE_ NL 1 0.00119786 9.19946e-07 ; scaled +FTFE NL_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NL_ 1 0.000847018 6.505e-07 ; scaled +FTFE NR 1 0.0016940352 1.301e-06 +FTFE_ NR 1 0.00119786 9.19946e-07 ; scaled +FTFE NR_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NR_ 1 0.000847018 6.505e-07 ; scaled +FTFE NZ 1 0.0016940352 1.301e-06 +FTFE_ NZ 1 0.00119786 9.19946e-07 ; scaled +FTFE NZ_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NZ_ 1 0.000847018 6.505e-07 ; scaled +FTFE NE 1 0.0016940352 1.301e-06 +FTFE_ NE 1 0.00119786 9.19946e-07 ; scaled +FTFE NE_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NE_ 1 0.000847018 6.505e-07 ; scaled +FTFE C 1 0.0016604016 1.837e-06 +FTFE_ C 1 0.00117408 1.29896e-06 ; scaled +FTFE C_ 1 0.00117408 1.29896e-06 ; scaled +FTFE_ C_ 1 0.000830201 9.185e-07 ; scaled +FTFE CH0 1 0.0016604016 1.837e-06 +FTFE_ CH0 1 0.00117408 1.29896e-06 ; scaled +FTFE CH0_ 1 0.00117408 1.29896e-06 ; scaled +FTFE_ CH0_ 1 0.000830201 9.185e-07 ; scaled +FTFE CH1 1 0.0018519072 1.933e-06 +FTFE_ CH1 1 0.0013095 1.36684e-06 ; scaled +FTFE CH1_ 1 0.0013095 1.36684e-06 ; scaled +FTFE_ CH1_ 1 0.000925954 9.665e-07 ; scaled +FTFE CH2 1 0.0023588136 2.1775964e-06 +FTFE_ CH2 1 0.00166793 1.53979e-06 ; scaled +FTFE CH2_ 1 0.00166793 1.53979e-06 ; scaled +FTFE_ CH2_ 1 0.00117941 1.0888e-06 ; scaled +FTFE CH3 1 0.0028410096 2.455782e-06 +FTFE_ CH3 1 0.0020089 1.7365e-06 ; scaled +FTFE CH3_ 1 0.0020089 1.7365e-06 ; scaled +FTFE_ CH3_ 1 0.0014205 1.22789e-06 ; scaled +FTFE CH4 1 0.003939936 5.862e-06 +FTFE_ CH4 1 0.00278596 4.14506e-06 ; scaled +FTFE CH4_ 1 0.00278596 4.14506e-06 ; scaled +FTFE_ CH4_ 1 0.00196997 2.931e-06 ; scaled +FTFE CH2r 1 0.0023588136 2.1775964e-06 +FTFE_ CH2r 1 0.00166793 1.53979e-06 ; scaled +FTFE CH2r_ 1 0.00166793 1.53979e-06 ; scaled +FTFE_ CH2r_ 1 0.00117941 1.0888e-06 ; scaled +FTFE CR1 1 0.002551692 2.886e-06 +FTFE_ CR1 1 0.00180432 2.04071e-06 ; scaled +FTFE CR1_ 1 0.00180432 2.04071e-06 ; scaled +FTFE_ CR1_ 1 0.00127585 1.443e-06 ; scaled +FTFE HC 1 0.000315744 1.23e-07 +FTFE_ HC 1 0.000223265 8.69741e-08 ; scaled +FTFE HC_ 1 0.000223265 8.69741e-08 ; scaled +FTFE_ HC_ 1 0.000157872 6.15e-08 ; scaled +FTFE H 1 0 0 +FTFE_ H 1 0 0 ; scaled +FTFE H_ 1 0 0 ; scaled +FTFE_ H_ 1 0 0 ; scaled +FTFE DUM 1 0 0 +FTFE_ DUM 1 0 0 ; scaled +FTFE DUM_ 1 0 0 ; scaled +FTFE_ DUM_ 1 0 0 ; scaled +FTFE S 1 0.0034292544 3.616e-06 +FTFE_ S 1 0.00242485 2.5569e-06 ; scaled +FTFE S_ 1 0.00242485 2.5569e-06 ; scaled +FTFE_ S_ 1 0.00171463 1.808e-06 ; scaled +FTFE CU1+ 1 0.000701844 7.159e-08 +FTFE_ CU1+ 1 0.000496279 5.06218e-08 ; scaled +FTFE CU1+_ 1 0.000496279 5.06218e-08 ; scaled +FTFE_ CU1+_ 1 0.000350922 3.5795e-08 ; scaled +FTFE CU2+ 1 0.000701844 7.159e-08 +FTFE_ CU2+ 1 0.000496279 5.06218e-08 ; scaled +FTFE CU2+_ 1 0.000496279 5.06218e-08 ; scaled +FTFE_ CU2+_ 1 0.000350922 3.5795e-08 ; scaled +FTFE FE 1 0 0 +FTFE_ FE 1 0 0 ; scaled +FTFE FE_ 1 0 0 ; scaled +FTFE_ FE_ 1 0 0 ; scaled +FTFE ZN2+ 1 0.000701844 9.716e-08 +FTFE_ ZN2+ 1 0.000496279 6.87025e-08 ; scaled +FTFE ZN2+_ 1 0.000496279 6.87025e-08 ; scaled +FTFE_ ZN2+_ 1 0.000350922 4.858e-08 ; scaled +FTFE MG2+ 1 0.0002773056 5.838e-08 +FTFE_ MG2+ 1 0.000196085 4.12809e-08 ; scaled +FTFE MG2+_ 1 0.000196085 4.12809e-08 ; scaled +FTFE_ MG2+_ 1 0.000138653 2.919e-08 ; scaled +FTFE CA2+ 1 0.001087944 7.057e-07 +FTFE_ CA2+ 1 0.000769293 4.99005e-07 ; scaled +FTFE CA2+_ 1 0.000769293 4.99005e-07 ; scaled +FTFE_ CA2+_ 1 0.000543972 3.5285e-07 ; scaled +FTFE P 1 0.004166448 4.711e-06 +FTFE_ P 1 0.00294612 3.33118e-06 ; scaled +FTFE P_ 1 0.00294612 3.33118e-06 ; scaled +FTFE_ P_ 1 0.00208322 2.3555e-06 ; scaled +FTFE AR 1 0.002716428 3.138e-06 +FTFE_ AR 1 0.0019208 2.2189e-06 ; scaled +FTFE AR_ 1 0.0019208 2.2189e-06 ; scaled +FTFE_ AR_ 1 0.00135821 1.569e-06 ; scaled +FTFE F 1 0.0011778624 8.722e-07 +FTFE_ F 1 0.000832874 6.16739e-07 ; scaled +FTFE F_ 1 0.000832874 6.16739e-07 ; scaled +FTFE_ F_ 1 0.000588931 4.361e-07 ; scaled +FTFE CL 1 0.0032130384 3.911e-06 +FTFE_ CL 1 0.00227196 2.76549e-06 ; scaled +FTFE CL_ 1 0.00227196 2.76549e-06 ; scaled +FTFE_ CL_ 1 0.00160652 1.9555e-06 ; scaled +FTFE BR 1 0.005707416 8.092e-06 +FTFE_ BR 1 0.00403575 5.72191e-06 ; scaled +FTFE BR_ 1 0.00403575 5.72191e-06 ; scaled +FTFE_ BR_ 1 0.00285371 4.046e-06 ; scaled +FTFE CMet 1 0.0032332872 4.4e-06 +FTFE_ CMet 1 0.00228628 3.11127e-06 ; scaled +FTFE CMet_ 1 0.00228628 3.11127e-06 ; scaled +FTFE_ CMet_ 1 0.00161664 2.2e-06 ; scaled +FTFE OMet 1 0.0016322592 1.525e-06 +FTFE_ OMet 1 0.00115418 1.07834e-06 ; scaled +FTFE OMet_ 1 0.00115418 1.07834e-06 ; scaled +FTFE_ OMet_ 1 0.00081613 7.625e-07 ; scaled +FTFE NA+ 1 0.00029134248 1.45e-07 +FTFE_ NA+ 1 0.00020601 1.0253e-07 ; scaled +FTFE NA+_ 1 0.00020601 1.0253e-07 ; scaled +FTFE_ NA+_ 1 0.000145671 7.25e-08 ; scaled +FTFE CL- 1 0.0040326 1.034e-05 +FTFE_ CL- 1 0.00285148 7.31148e-06 ; scaled +FTFE CL-_ 1 0.00285148 7.31148e-06 ; scaled +FTFE_ CL-_ 1 0.0020163 5.17e-06 ; scaled +FTFE CChl 1 0.0017603414 2.016e-06 +FTFE_ CChl 1 0.00124475 1.42553e-06 ; scaled +FTFE CChl_ 1 0.00124475 1.42553e-06 ; scaled +FTFE_ CChl_ 1 0.000880171 1.008e-06 ; scaled +FTFE CLChl 1 0.0031279591 3.7101e-06 +FTFE_ CLChl 1 0.0022118 2.62344e-06 ; scaled +FTFE CLChl_ 1 0.0022118 2.62344e-06 ; scaled +FTFE_ CLChl_ 1 0.00156398 1.85505e-06 ; 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scaled +SI CH2_ 1 0.00589997 7.25397e-06 ; scaled +SI_ CH2_ 1 0.00417191 5.12933e-06 ; scaled +SI CH3 1 0.010049492 1.1569189e-05 +SI_ CH3 1 0.00710606 8.18065e-06 ; scaled +SI CH3_ 1 0.00710606 8.18065e-06 ; scaled +SI_ CH3_ 1 0.00502475 5.78459e-06 ; scaled +SI CH4 1 0.01393672 2.7615882e-05 +SI_ CH4 1 0.00985475 1.95274e-05 ; scaled +SI CH4_ 1 0.00985475 1.95274e-05 ; scaled +SI_ CH4_ 1 0.00696836 1.38079e-05 ; scaled +SI CH2r 1 0.008343822 1.0258657e-05 +SI_ CH2r 1 0.00589997 7.25397e-06 ; scaled +SI CH2r_ 1 0.00589997 7.25397e-06 ; scaled +SI_ CH2r_ 1 0.00417191 5.12933e-06 ; scaled +SI CR1 1 0.00902609 1.3595946e-05 +SI_ CR1 1 0.00638241 9.61379e-06 ; scaled +SI CR1_ 1 0.00638241 9.61379e-06 ; scaled +SI_ CR1_ 1 0.00451305 6.79797e-06 ; scaled +SI HC 1 0.00111688 5.79453e-07 +SI_ HC 1 0.000789753 4.09735e-07 ; scaled +SI HC_ 1 0.000789753 4.09735e-07 ; scaled +SI_ HC_ 1 0.00055844 2.89726e-07 ; scaled +SI H 1 0 0 +SI_ H 1 0 0 ; scaled +SI H_ 1 0 0 ; scaled +SI_ H_ 1 0 0 ; scaled +SI DUM 1 0 0 +SI_ DUM 1 0 0 ; 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scaled +SI CA2+_ 1 0.00272122 2.35081e-06 ; scaled +SI_ CA2+_ 1 0.00192419 1.66228e-06 ; scaled +SI P 1 0.01473796 2.2193521e-05 +SI_ P 1 0.0104213 1.56932e-05 ; scaled +SI P_ 1 0.0104213 1.56932e-05 ; scaled +SI_ P_ 1 0.00736898 1.10968e-05 ; scaled +SI AR 1 0.00960881 1.4783118e-05 +SI_ AR 1 0.00679445 1.04532e-05 ; scaled +SI AR_ 1 0.00679445 1.04532e-05 ; scaled +SI_ AR_ 1 0.00480441 7.39156e-06 ; scaled +SI F 1 0.004166448 4.1089342e-06 +SI_ F 1 0.00294612 2.90546e-06 ; scaled +SI F_ 1 0.00294612 2.90546e-06 ; scaled +SI_ F_ 1 0.00208322 2.05447e-06 ; scaled +SI CL 1 0.011365468 1.8424721e-05 +SI_ CL 1 0.0080366 1.30282e-05 ; scaled +SI CL_ 1 0.0080366 1.30282e-05 ; scaled +SI_ CL_ 1 0.00568273 9.21236e-06 ; scaled +SI BR 1 0.02018882 3.8121412e-05 +SI_ BR 1 0.0142757 2.69559e-05 ; scaled +SI BR_ 1 0.0142757 2.69559e-05 ; scaled +SI_ BR_ 1 0.0100944 1.90607e-05 ; scaled +SI CMet 1 0.011437094 2.07284e-05 +SI_ CMet 1 0.00808725 1.46572e-05 ; scaled +SI CMet_ 1 0.00808725 1.46572e-05 ; scaled +SI_ CMet_ 1 0.00571855 1.03642e-05 ; scaled +SI OMet 1 0.005773784 7.184275e-06 +SI_ OMet 1 0.00408268 5.08005e-06 ; scaled +SI OMet_ 1 0.00408268 5.08005e-06 ; scaled +SI_ OMet_ 1 0.00288689 3.59214e-06 ; scaled +SI NA+ 1 0.0010305646 6.83095e-07 +SI_ NA+ 1 0.000728719 4.83021e-07 ; scaled +SI NA+_ 1 0.000728719 4.83021e-07 ; scaled +SI_ NA+_ 1 0.000515282 3.41548e-07 ; scaled +SI CL- 1 0.0142645 4.871174e-05 +SI_ CL- 1 0.0100865 3.44444e-05 ; scaled +SI CL-_ 1 0.0100865 3.44444e-05 ; scaled +SI_ CL-_ 1 0.00713225 2.43559e-05 ; scaled +SI CChl 1 0.0062268488 9.497376e-06 +SI_ CChl 1 0.00440305 6.71566e-06 ; scaled +SI CChl_ 1 0.00440305 6.71566e-06 ; scaled +SI_ CChl_ 1 0.00311342 4.74869e-06 ; scaled +SI CLChl 1 0.011064517 1.7478281e-05 +SI_ CLChl 1 0.0078238 1.2359e-05 ; scaled +SI CLChl_ 1 0.0078238 1.2359e-05 ; scaled +SI_ CLChl_ 1 0.00553226 8.73914e-06 ; scaled +SI HChl 1 0.000745396 3.0891911e-07 +SI_ HChl 1 0.000527075 2.18439e-07 ; scaled +SI HChl_ 1 0.000527075 2.18439e-07 ; scaled +SI_ HChl_ 1 0.000372698 1.5446e-07 ; scaled +SI SDmso 1 0.012476278 2.1843023e-05 +SI_ SDmso 1 0.00882206 1.54453e-05 ; scaled +SI SDmso_ 1 0.00882206 1.54453e-05 ; scaled +SI_ SDmso_ 1 0.00623814 1.09215e-05 ; scaled +SI CDmso 1 0.01190327 2.4318182e-05 +SI_ CDmso 1 0.00841688 1.71956e-05 ; scaled +SI CDmso_ 1 0.00841688 1.71956e-05 ; scaled +SI_ CDmso_ 1 0.00595164 1.21591e-05 ; scaled +SI ODmso 1 0.0057849528 4.0837775e-06 +SI_ ODmso 1 0.00409058 2.88767e-06 ; scaled +SI ODmso_ 1 0.00409058 2.88767e-06 ; scaled +SI_ ODmso_ 1 0.00289248 2.04189e-06 ; scaled +SI CCl4 1 0.0062268488 1.2987285e-05 +SI_ CCl4 1 0.00440305 9.1834e-06 ; scaled +SI CCl4_ 1 0.00440305 9.1834e-06 ; scaled +SI_ CCl4_ 1 0.00311342 6.49364e-06 ; scaled +SI CLCl4 1 0.010586201 1.6833345e-05 +SI_ CLCl4 1 0.00748557 1.1903e-05 ; scaled +SI CLCl4_ 1 0.00748557 1.1903e-05 ; scaled +SI_ CLCl4_ 1 0.0052931 8.41667e-06 ; scaled +SI FTFE 1 0.004166448 4.711e-06 +SI_ FTFE 1 0.00294612 3.33118e-06 ; scaled +SI FTFE_ 1 0.00294612 3.33118e-06 ; scaled +SI_ FTFE_ 1 0.00208322 2.3555e-06 ; scaled +SI CTFE 1 0.005873332 8.654107e-06 +SI_ CTFE 1 0.00415307 6.11938e-06 ; scaled +SI CTFE_ 1 0.00415307 6.11938e-06 ; scaled +SI_ CTFE_ 1 0.00293667 4.32705e-06 ; scaled +SI CHTFE 1 0.010232806 2.3917747e-05 +SI_ CHTFE 1 0.00723569 1.69124e-05 ; scaled +SI CHTFE_ 1 0.00723569 1.69124e-05 ; scaled +SI_ CHTFE_ 1 0.0051164 1.19589e-05 ; scaled +SI OTFE 1 0.005773784 5.780397e-06 +SI_ OTFE 1 0.00408268 4.08736e-06 ; scaled +SI OTFE_ 1 0.00408268 4.08736e-06 ; scaled +SI_ OTFE_ 1 0.00288689 2.8902e-06 ; scaled +SI CUrea 1 0.0084865884 1.736663e-05 +SI_ CUrea 1 0.00600092 1.22801e-05 ; scaled +SI CUrea_ 1 0.00600092 1.22801e-05 ; scaled +SI_ CUrea_ 1 0.00424329 8.68331e-06 ; scaled +SI OUrea 1 0.005902468 5.9400999e-06 +SI_ OUrea 1 0.00417368 4.20028e-06 ; scaled +SI OUrea_ 1 0.00417368 4.20028e-06 ; scaled +SI_ OUrea_ 1 0.00295123 2.97005e-06 ; scaled +SI NUrea 1 0.0070294242 9.3640547e-06 +SI_ NUrea 1 0.00497055 6.62139e-06 ; scaled +SI NUrea_ 1 0.00497055 6.62139e-06 ; scaled +SI_ NUrea_ 1 0.00351471 4.68203e-06 ; scaled +SI SI 1 0.01473796 2.2193521e-05 +SI_ SI 1 0.0104213 1.56932e-05 ; scaled +SI SI_ 1 0.0104213 1.56932e-05 ; scaled +SI_ SI_ 1 0.00736898 1.10968e-05 ; scaled +; Table 2.5.2.1 +; GROMOS bond-stretching parameters +; +; +; Bond type code +; Force constant +; Ideal bond length +; Examples of usage in terms of non-bonded atom types +; +; +; ICB(H)[N] CB[N] B0[N] +; +; H - OA 750 +; +; H - N (all) 895 +; +; HC - C 700 +; +; C - O (CO in heme) 2220 +; +; C - O 1200 +; +; C - OM 1000 +; +; CR1 - NR (6-ring) 1000 +; +; H - S 750 +; +; C - NT, NL 900 +; +; C, CR1 - N, NR, CR1, C (peptide, 5-ring) 1000 +; +; C - N, NZ, NE 900 +; +; C - NR (no H) (6-ring) 1000 +; +; C - OA 900 +; +; C - NR (heme) 1000 +; +; CH2 - C, CR1 (6-ring) 800 +; +; C, CR1 - CH2, C, CR1 (6-ring) 1000 +; +; C, CR1, CH2 - NR (6-ring) 800 +; +; CHn - OA 800 +; +; CHn - OM 900 +; +; CHn - OA (sugar) 600 +; +; CHn - N, NT, NL, NZ, NE 900 +; +; CHn - NR (5-ring) 600 +; +; CHn - NR (6-ring) 800 +; +; O, OM - P 900 +; +; O - S 900 +; +; CHn - CHn (sugar) 600 +; +; C, CHn - C, CHn 800 +; +; OA - P 600 +; +; OA - SI 600 +; +; FE - C (Heme) +; +; CH3 - S 900 +; +; CH2 - S 900 +; +; CH1 - SI 600 +; +; NR - FE 120 +; +; NR (heme) - FE 120 +; +; S - S 1000 +; +; NR - FE 126 +; +; HWat - OWat 1110 +; +; HChl - CChl 700 +; +; CChl - CLChl 1200 +; +; ODmso - SDmso 900 +; +; SDmso - CDmso 890 +; +; CCl4 - CLCl4 1200 +; +; CUrea - OUrea 1000 +; +; CUrea - NUrea 900 +; +; HWat - HWat 1110 +; +; HChl - CLChl 700 +; +; CLChl - CLChl 1200 +; +; ODmso - CDmso 890 +; +; CDmso - CDmso 890 +; +; HMet - CMet 820 +; +; CLCl4 - CLCl4 1200 +; +;--- +; Table 2.5.3.1. +; GROMOS bond-angle bending parameters +; +; +; Bond-angle type code +; Force constant +; Ideal bond angle +; Example of usage in terms of non-bonded atom types +; +; +; ICT(H)[N] CT[N] (T0[N]) +; +; NR(heme) - FE - C 90 +; +; NR(heme) - FE - NR(heme) 100 +; +; H - S - CH2 95 +; +; CH2 - S - CH3 110 +; +; OA - P - OA 95 +; +; CH2 - S - S 110 +; +; NR, C, CR1(5-ring) 100 +; +; CHn - CHn - CHn, NR(6-ring) (sugar) 60 +; +; CHn, OA - CHn - OA, NR(ring) (sugar) 68 +; +; H - NL, NT - H, CHn - OA - CHn(sugar) 80 +; +; H - NL - C, CHn H - NT - CHn 90 +; +; X - OA, SI - X 95 +; +; CHn,C - CHn - C, CHn, OA, OM, N, NE 110 +; +; OM - P - OA 95 +; +; CHn - CHn - C, CHn, OA, NR, NT, NL 110 +; +; CHn - CH2 - S 110 +; +; NR(heme) - FE - NR 10 +; +; H - N - CHn 90 +; +; CHn, C - C - OA, N, NT, NL 120 +; +; H - NE - CH2 90 +; +; CH2 - N - CH1 120 +; +; CH3 - N - C, CHn - C - OM 120 +; +; H - NT, NZ, NE - C 70 +; +; H - NT, NZ - H 80 +; +; H - N - CH3, H, HC - 6-ring, H - NT - CHn 90 +; +; P, SI - OA - CHn, P 95 +; +; N, C, CR1 (6-ring, no H) 100 +; +; NZ - C - NZ, NE 120 +; +; OM - P - OM 140 +; +; O - C - CHn, C CH3 - N - CHn 120 +; +; CH1, CH2 - N - C 120 +; +; H - N - C 70 +; +; O - C - OA, N, NT, NL C - NE - CH2 120 +; +; FE - NR - CR1 (5-ring) 60 +; +; - 120 +; +; H, HC - 5-ring 90 +; +; X(noH) - 5-ring 100 +; +; OM - C - OM 120 +; +; 5, 6 ring connnection 100 +; +; SI - OA - SI 95 +; +; Fe - C - O (heme) 57 +; +; HWat - OWat - HWat 92 +; +; HChl - CChl - CLChl 105 +; +; CLChl - CChl - CLChl 131 +; +; CDmso - SDmso - CDmso 110 +; +; CDmso - SDmso - ODmso 110 +; +; HMet - OMet - CMet 95 +; +; CLCl4 - CCl4 - CLCl4 131 +; +; FTFE - CTFE - FTFE 100 +; +; HTFE - OTFE - CHTFE 85 +; +; OTFE - CHTFE - CTFE 97 +; +; CHTFE - CTFE - FTFE 95 +; +; NUrea - CUrea - NUrea 120 +; +; OUrea - CUrea - NUrea 120 +; +; Table 2.5.4.1 +; GROMOS improper (harmonic) dihedral angle parameters +; +; +; Improper dihedral-angle type code +; Force constant +; Ideal improper dihedral angle +; Example of usage +; +; +; ICQ(H)[N] CQ[N] (Q0[N]) +; +; planar groups 40 +; +; tetrahedral centres 80 +; +; heme iron 160 +; +; Table 2.5.5.1 (Note: changes with respect to the 43A1 table) +; GROMOS (trigonometric) dihedral torsional angle parameters +; +; +; Dihedral-angle type code +; Force constant +; Phase shift +; Multiplicity +; Example of usage in terms of non-bonded atom types +; +; +; ICP(H)[N] CP[N] PD[N] NP[N] +; +; CHn-CHn-CHn-OA (sugar) 0.6 +; +; OA-CHn-OA-CHn,H (beta sugar) 0.8 +; +; OA-CHn-CHn-OA (sugar) 1.2 +; +; N-CHn-CHn-OA (lipid) 1.4 +; +; OA-CHn-CHn-OA (sugar) 2.2 +; +; OA-CHn-OA-CHn,H (alpha sugar) 2.3 +; +; P-O5*-C5*-C4* (dna) 0.7 +; +; O5*-C5*-C4*-O4* (dna) 1.3 +; +; C1-C2-CAB-CBB (heme) 0.4 +; +; -C-C- 1.4 +; +; -C-OA,OE- (at ring) 1.7 +; +; -C-OA,OE- (carboxyl) 4.0 +; +; CHn-OE-C-CHn (ester lipid) 5.7 +; +; -C-N,NT,NE,NZ,NR- 8.0 +; +; -C-CR1- (6-ring) 10.0 +; +; -CH1(sugar)-NR(base) 0.0 +; +; O-CH1-CHn-no O 0.1 +; +; O-CH1-CHn-O 0.5 +; +; -OA-P- 0.75 +; +; O-P-O- (dna, lipids) 1.2 +; +; -S-S- 4.0 +; +; -OA-P- 0.25 +; +; -CHn-OA(no sugar)- 0.3 +; +; HTFE-OTFE-CHTFE-CTFE 0.3 +; +; O5*-C5*-C4*-O4* (dna) 0.6 +; +; -CH2-S- 0.7 +; +; O-P-O- (dna, lipids) 0.8 +; +; OA-CHn-OA-CHn,H (alpha sugar) 0.9 +; +; -C,CHn,SI- 0.9 +; +; CHn-CHn-OA-H (sugar) 0.9 +; +; HC-C-S- 1.0 +; +; AO-CHn-OA-CHn,H (beta sugar) +; +; HC-C-C- 1.3 +; +; -CHn,SI-CHn- 1.4 +; +; OA-CHn-CHn-OA (sugar) 1.8 +; +; N-CHn-CHn-OA (lipid) 2.1 +; +; OA-CHn-CHn-OA (sugar) 2.3 +; +; -NR-FE- 0.0 +; +; -CHn-N,NE- 0.24 +; +; -CHn-C,NR(ring), CR1- 0.24 +; +; -CHn-NT- 0.9 +; +; get the constraint distances for dummy atom constructions + +; These constraints are used for vsite constructions as generated by pdb2gmx. +; Values depend on the details of the forcefield, vis. bondlengths and angles +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. + +; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, +; since an increased hydrogen mass translates into increased momentum of +; inertia which translates into a larger distance between the dummy masses. +; now the constraints for the rigid NH3 groups +; now the constraints for the rigid CH3 groups +; and the angle-constraints for OH and SH groups in proteins: + +[ constrainttypes ] +; now the constraints for the rigid NH3 groups + MNH3 C 2 0.144494 + MNH3 CH1 2 0.158002 + MNH3 CH2 2 0.158002 + MNH3 MNH3 2 0.079442 +; and the angle-constraints for OH and SH groups in proteins: + CH2 H 2 0.19849 + CH1 H 2 0.19849 + C H 2 0.19849 + P H 2 0.21603 + +; bond-, angle- and dihedraltypes for specbonds: +[ bondtypes ] +S S 2 0.2040 5.0300e+06 +NR FE 2 0.198 0.6400e+06 + +[ angletypes ] +CH1 CH2 S 2 113.00 545.00 +CH2 S S 2 104.00 490.00 +CR1 NR FE 2 125.00 375.00 +NR FE NR 2 115.00 50.00 + +[ dihedraltypes ] +S S 1 0.000 16.7 2 +NR FE 1 0.000 0.0 4 +CH2 S 1 0.000 2.93 3 + +[ atomtypes ] +;name mass charge ptype c6 c12 +; +LO 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carbonyl O, OPLS +LO_ LO 15.9994 0.000 A 0.001182 7.95e-07 ; scaled +LOM 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carboxyl O, OPLS +LOM_ LOM 15.9994 0.000 A 0.001182 7.95e-07 ; scaled +LNL 14.0067 0.000 A 3.35300e-03 3.95100e-06 ;Nitrogen, OPLS +LNL_ LNL 14.0067 0.000 A 0.0016765 1.9755e-06 ; scaled +LC 12.0110 0.000 A 4.88800e-03 1.35900e-05 ;Carbonyl C, OPLS +LC_ LC 12.0110 0.000 A 0.002444 6.795e-06 ; scaled +LH1 13.0190 0.000 A 4.03100e-03 1.21400e-05 ;CH1, OPLS +LH1_ LH1 13.0190 0.000 A 0.0020155 6.07e-06 ; scaled +LH2 14.0270 0.000 A 7.00200e-03 2.48300e-05 ;CH2, OPLS +LH2_ LH2 14.0270 0.000 A 0.003501 1.2415e-05 ; scaled +LP 30.9738 0.000 A 9.16000e-03 2.50700e-05 ;phosphor, OPLS +LP_ LP 30.9738 0.000 A 0.00458 1.2535e-05 ; scaled +LOS 15.9994 0.000 A 2.56300e-03 1.86800e-06 ;ester oxygen, OPLS +LOS_ LOS 15.9994 0.000 A 0.0012815 9.34e-07 ; scaled +LP2 14.0270 0.000 A 5.87400e-03 2.26500e-05 ;RB CH2, Bergers LJ +LP2_ LP2 14.0270 0.000 A 0.002937 1.1325e-05 ; scaled +LP3 15.0350 0.000 A 8.77700e-03 3.38500e-05 ;RB CH3, Bergers LJ +LP3_ LP3 15.0350 0.000 A 0.0043885 1.6925e-05 ; scaled +LC3 15.0350 0.000 A 9.35700e-03 3.60900e-05 ;CH3, OPLS +LC3_ LC3 15.0350 0.000 A 0.0046785 1.8045e-05 ; scaled +LC2 14.0270 0.000 A 5.94700e-03 1.79000e-05 ;CH2, OPLS +LC2_ LC2 14.0270 0.000 A 0.0029735 8.95e-06 ; scaled + +[ nonbond_params ] +; i j func c6 c12 +LO LO 1 2.364000e-03 1.590000e-06 +LO_ LO 1 0.0016716 1.1243e-06 ; scaled +LO LO_ 1 0.0016716 1.1243e-06 ; scaled +LO_ LO_ 1 0.001182 7.95e-07 ; scaled +LO LOM 1 2.364000e-03 1.590000e-06 +LO_ LOM 1 0.0016716 1.1243e-06 ; scaled +LO LOM_ 1 0.0016716 1.1243e-06 ; scaled +LO_ LOM_ 1 0.001182 7.95e-07 ; scaled +LO LNL 1 2.815403e-03 2.506410e-06 +LO_ LNL 1 0.00199079 1.7723e-06 ; scaled +LO LNL_ 1 0.00199079 1.7723e-06 ; scaled +LO_ LNL_ 1 0.0014077 1.25321e-06 ; scaled +LO LC 1 3.399299e-03 4.648452e-06 +LO_ LC 1 0.00240367 3.28695e-06 ; scaled +LO LC_ 1 0.00240367 3.28695e-06 ; scaled +LO_ LC_ 1 0.00169965 2.32423e-06 ; scaled +LO LH1 1 3.086954e-03 4.393472e-06 +LO_ LH1 1 0.00218281 3.10665e-06 ; scaled +LO LH1_ 1 0.00218281 3.10665e-06 ; scaled +LO_ LH1_ 1 0.00154348 2.19674e-06 ; scaled +LO LH2 1 4.068505e-03 6.283287e-06 +LO_ LH2 1 0.00287687 4.44295e-06 ; scaled +LO LH2_ 1 0.00287687 4.44295e-06 ; scaled +LO_ LH2_ 1 0.00203425 3.14164e-06 ; scaled +LO LP 1 4.653411e-03 6.313580e-06 +LO_ LP 1 0.00329046 4.46438e-06 ; scaled +LO LP_ 1 0.00329046 4.46438e-06 ; scaled +LO_ LP_ 1 0.00232671 3.15679e-06 ; scaled +LO LOS 1 2.461490e-03 1.723404e-06 +LO_ LOS 1 0.00174054 1.21863e-06 ; scaled +LO LOS_ 1 0.00174054 1.21863e-06 ; scaled +LO_ LOS_ 1 0.00123075 8.61702e-07 ; scaled +LO LP2 1 3.726410e-03 6.001125e-06 +LO_ LP2 1 0.00263497 4.24344e-06 ; scaled +LO LP2_ 1 0.00263497 4.24344e-06 ; scaled +LO_ LP2_ 1 0.0018632 3.00056e-06 ; scaled +LO LP3 1 4.555088e-03 7.336313e-06 +LO_ LP3 1 0.00322093 5.18756e-06 ; scaled +LO LP3_ 1 0.00322093 5.18756e-06 ; scaled +LO_ LP3_ 1 0.00227754 3.66816e-06 ; scaled +LO LC3 1 4.703185e-03 7.575163e-06 +LO_ LC3 1 0.00332565 5.35645e-06 ; scaled +LO LC3_ 1 0.00332565 5.35645e-06 ; scaled +LO_ LC3_ 1 0.00235159 3.78758e-06 ; scaled +LO LC2 1 3.749494e-03 5.334885e-06 +LO_ LC2 1 0.00265129 3.77233e-06 ; scaled +LO LC2_ 1 0.00265129 3.77233e-06 ; scaled +LO_ LC2_ 1 0.00187475 2.66744e-06 ; scaled +LOM LO 1 2.364000e-03 1.590000e-06 +LOM_ LO 1 0.0016716 1.1243e-06 ; scaled +LOM LO_ 1 0.0016716 1.1243e-06 ; scaled +LOM_ LO_ 1 0.001182 7.95e-07 ; scaled +LOM LOM 1 2.364000e-03 1.590000e-06 +LOM_ LOM 1 0.0016716 1.1243e-06 ; scaled +LOM LOM_ 1 0.0016716 1.1243e-06 ; scaled +LOM_ LOM_ 1 0.001182 7.95e-07 ; scaled +LOM LNL 1 2.815403e-03 2.506410e-06 +LOM_ LNL 1 0.00199079 1.7723e-06 ; scaled +LOM LNL_ 1 0.00199079 1.7723e-06 ; scaled +LOM_ LNL_ 1 0.0014077 1.25321e-06 ; scaled +LOM LC 1 3.399299e-03 4.648452e-06 +LOM_ LC 1 0.00240367 3.28695e-06 ; scaled +LOM LC_ 1 0.00240367 3.28695e-06 ; scaled +LOM_ LC_ 1 0.00169965 2.32423e-06 ; scaled +LOM LH1 1 3.086954e-03 4.393472e-06 +LOM_ LH1 1 0.00218281 3.10665e-06 ; scaled +LOM LH1_ 1 0.00218281 3.10665e-06 ; scaled +LOM_ LH1_ 1 0.00154348 2.19674e-06 ; scaled +LOM LH2 1 4.068505e-03 6.283287e-06 +LOM_ LH2 1 0.00287687 4.44295e-06 ; scaled +LOM LH2_ 1 0.00287687 4.44295e-06 ; scaled +LOM_ LH2_ 1 0.00203425 3.14164e-06 ; scaled +LOM LP 1 4.653411e-03 6.313580e-06 +LOM_ LP 1 0.00329046 4.46438e-06 ; scaled +LOM LP_ 1 0.00329046 4.46438e-06 ; scaled +LOM_ LP_ 1 0.00232671 3.15679e-06 ; scaled +LOM LOS 1 2.461490e-03 1.723404e-06 +LOM_ LOS 1 0.00174054 1.21863e-06 ; scaled +LOM LOS_ 1 0.00174054 1.21863e-06 ; scaled +LOM_ LOS_ 1 0.00123075 8.61702e-07 ; scaled +LOM LP2 1 3.726410e-03 6.001125e-06 +LOM_ LP2 1 0.00263497 4.24344e-06 ; scaled +LOM LP2_ 1 0.00263497 4.24344e-06 ; scaled +LOM_ LP2_ 1 0.0018632 3.00056e-06 ; scaled +LOM LP3 1 4.555088e-03 7.336313e-06 +LOM_ LP3 1 0.00322093 5.18756e-06 ; scaled +LOM LP3_ 1 0.00322093 5.18756e-06 ; scaled +LOM_ LP3_ 1 0.00227754 3.66816e-06 ; scaled +LOM LC3 1 4.703185e-03 7.575163e-06 +LOM_ LC3 1 0.00332565 5.35645e-06 ; scaled +LOM LC3_ 1 0.00332565 5.35645e-06 ; scaled +LOM_ LC3_ 1 0.00235159 3.78758e-06 ; scaled +LOM LC2 1 3.749494e-03 5.334885e-06 +LOM_ LC2 1 0.00265129 3.77233e-06 ; scaled +LOM LC2_ 1 0.00265129 3.77233e-06 ; scaled +LOM_ LC2_ 1 0.00187475 2.66744e-06 ; scaled +LNL LO 1 2.815403e-03 2.506410e-06 +LNL_ LO 1 0.00199079 1.7723e-06 ; scaled +LNL LO_ 1 0.00199079 1.7723e-06 ; scaled +LNL_ LO_ 1 0.0014077 1.25321e-06 ; scaled +LNL LOM 1 2.815403e-03 2.506410e-06 +LNL_ LOM 1 0.00199079 1.7723e-06 ; scaled +LNL LOM_ 1 0.00199079 1.7723e-06 ; scaled +LNL_ LOM_ 1 0.0014077 1.25321e-06 ; scaled +LNL LNL 1 3.353000e-03 3.951000e-06 +LNL_ LNL 1 0.00237093 2.79378e-06 ; scaled +LNL LNL_ 1 0.00237093 2.79378e-06 ; scaled +LNL_ LNL_ 1 0.0016765 1.9755e-06 ; scaled +LNL LC 1 4.048390e-03 7.327625e-06 +LNL_ LC 1 0.00286264 5.18141e-06 ; scaled +LNL LC_ 1 0.00286264 5.18141e-06 ; scaled +LNL_ LC_ 1 0.00202419 3.66381e-06 ; scaled +LNL LH1 1 3.676404e-03 6.925687e-06 +LNL_ LH1 1 0.00259961 4.8972e-06 ; scaled +LNL LH1_ 1 0.00259961 4.8972e-06 ; scaled +LNL_ LH1_ 1 0.0018382 3.46284e-06 ; scaled +LNL LH2 1 4.845380e-03 9.904713e-06 +LNL_ LH2 1 0.0034262 7.00369e-06 ; scaled +LNL LH2_ 1 0.0034262 7.00369e-06 ; scaled +LNL_ LH2_ 1 0.00242269 4.95236e-06 ; scaled +LNL LP 1 5.541974e-03 9.952465e-06 +LNL_ LP 1 0.00391877 7.03746e-06 ; scaled +LNL LP_ 1 0.00391877 7.03746e-06 ; scaled +LNL_ LP_ 1 0.00277099 4.97623e-06 ; scaled +LNL LOS 1 2.931508e-03 2.716702e-06 +LNL_ LOS 1 0.00207289 1.921e-06 ; scaled +LNL LOS_ 1 0.00207289 1.921e-06 ; scaled +LNL_ LOS_ 1 0.00146575 1.35835e-06 ; scaled +LNL LP2 1 4.437963e-03 9.459924e-06 +LNL_ LP2 1 0.00313811 6.68918e-06 ; scaled +LNL LP2_ 1 0.00313811 6.68918e-06 ; scaled +LNL_ LP2_ 1 0.00221898 4.72996e-06 ; scaled +LNL LP3 1 5.424876e-03 1.156466e-05 +LNL_ LP3 1 0.00383597 8.17745e-06 ; scaled +LNL LP3_ 1 0.00383597 8.17745e-06 ; scaled +LNL_ LP3_ 1 0.00271244 5.78233e-06 ; scaled +LNL LC3 1 5.601251e-03 1.194117e-05 +LNL_ LC3 1 0.00396068 8.44368e-06 ; scaled +LNL LC3_ 1 0.00396068 8.44368e-06 ; scaled +LNL_ LC3_ 1 0.00280063 5.97058e-06 ; scaled +LNL LC2 1 4.465455e-03 8.409691e-06 +LNL_ LC2 1 0.00315755 5.94655e-06 ; scaled +LNL LC2_ 1 0.00315755 5.94655e-06 ; scaled +LNL_ LC2_ 1 0.00223273 4.20485e-06 ; scaled +LC LO 1 3.399299e-03 4.648452e-06 +LC_ LO 1 0.00240367 3.28695e-06 ; scaled +LC LO_ 1 0.00240367 3.28695e-06 ; scaled +LC_ LO_ 1 0.00169965 2.32423e-06 ; scaled +LC LOM 1 3.399299e-03 4.648452e-06 +LC_ LOM 1 0.00240367 3.28695e-06 ; scaled +LC LOM_ 1 0.00240367 3.28695e-06 ; scaled +LC_ LOM_ 1 0.00169965 2.32423e-06 ; scaled +LC LNL 1 4.048390e-03 7.327625e-06 +LC_ LNL 1 0.00286264 5.18141e-06 ; scaled +LC LNL_ 1 0.00286264 5.18141e-06 ; scaled +LC_ LNL_ 1 0.00202419 3.66381e-06 ; scaled +LC LC 1 4.888000e-03 1.359000e-05 +LC_ LC 1 0.00345634 9.60958e-06 ; scaled +LC LC_ 1 0.00345634 9.60958e-06 ; scaled +LC_ LC_ 1 0.002444 6.795e-06 ; scaled +LC LH1 1 4.438865e-03 1.284456e-05 +LC_ LH1 1 0.00313875 9.08248e-06 ; scaled +LC LH1_ 1 0.00313875 9.08248e-06 ; scaled +LC_ LH1_ 1 0.00221943 6.42228e-06 ; scaled +LC LH2 1 5.850280e-03 1.836953e-05 +LC_ LH2 1 0.00413677 1.29892e-05 ; scaled +LC LH2_ 1 0.00413677 1.29892e-05 ; scaled +LC_ LH2_ 1 0.00292514 9.18476e-06 ; scaled +LC LP 1 6.691343e-03 1.845810e-05 +LC_ LP 1 0.00473149 1.30518e-05 ; scaled +LC LP_ 1 0.00473149 1.30518e-05 ; scaled +LC_ LP_ 1 0.00334567 9.22905e-06 ; scaled +LC LOS 1 3.539483e-03 5.038464e-06 +LC_ LOS 1 0.00250279 3.56273e-06 ; scaled +LC LOS_ 1 0.00250279 3.56273e-06 ; scaled +LC_ LOS_ 1 0.00176974 2.51923e-06 ; scaled +LC LP2 1 5.358368e-03 1.754461e-05 +LC_ LP2 1 0.00378894 1.24059e-05 ; scaled +LC LP2_ 1 0.00378894 1.24059e-05 ; scaled +LC_ LP2_ 1 0.00267918 8.7723e-06 ; scaled +LC LP3 1 6.549960e-03 2.144811e-05 +LC_ LP3 1 0.00463152 1.51661e-05 ; scaled +LC LP3_ 1 0.00463152 1.51661e-05 ; scaled +LC_ LP3_ 1 0.00327498 1.07241e-05 ; scaled +LC LC3 1 6.762914e-03 2.214640e-05 +LC_ LC3 1 0.0047821 1.56599e-05 ; scaled +LC LC3_ 1 0.0047821 1.56599e-05 ; scaled +LC_ LC3_ 1 0.00338146 1.10732e-05 ; scaled +LC LC2 1 5.391561e-03 1.559683e-05 +LC_ LC2 1 0.00381241 1.10286e-05 ; scaled +LC LC2_ 1 0.00381241 1.10286e-05 ; scaled +LC_ LC2_ 1 0.00269578 7.79842e-06 ; scaled +LH1 LO 1 3.086954e-03 4.393472e-06 +LH1_ LO 1 0.00218281 3.10665e-06 ; scaled +LH1 LO_ 1 0.00218281 3.10665e-06 ; scaled +LH1_ LO_ 1 0.00154348 2.19674e-06 ; scaled +LH1 LOM 1 3.086954e-03 4.393472e-06 +LH1_ LOM 1 0.00218281 3.10665e-06 ; scaled +LH1 LOM_ 1 0.00218281 3.10665e-06 ; scaled +LH1_ LOM_ 1 0.00154348 2.19674e-06 ; scaled +LH1 LNL 1 3.676404e-03 6.925687e-06 +LH1_ LNL 1 0.00259961 4.8972e-06 ; scaled +LH1 LNL_ 1 0.00259961 4.8972e-06 ; scaled +LH1_ LNL_ 1 0.0018382 3.46284e-06 ; scaled +LH1 LC 1 4.438865e-03 1.284456e-05 +LH1_ LC 1 0.00313875 9.08248e-06 ; scaled +LH1 LC_ 1 0.00313875 9.08248e-06 ; scaled +LH1_ LC_ 1 0.00221943 6.42228e-06 ; scaled +LH1 LH1 1 4.031000e-03 1.214000e-05 +LH1_ LH1 1 0.00285035 8.58428e-06 ; scaled +LH1 LH1_ 1 0.00285035 8.58428e-06 ; scaled +LH1_ LH1_ 1 0.0020155 6.07e-06 ; scaled +LH1 LH2 1 5.312727e-03 1.736192e-05 +LH1_ LH2 1 0.00375667 1.22767e-05 ; scaled +LH1 LH2_ 1 0.00375667 1.22767e-05 ; scaled +LH1_ LH2_ 1 0.00265636 8.68096e-06 ; scaled +LH1 LP 1 6.076509e-03 1.744562e-05 +LH1_ LP 1 0.00429674 1.23359e-05 ; scaled +LH1 LP_ 1 0.00429674 1.23359e-05 ; scaled +LH1_ LP_ 1 0.00303825 8.72281e-06 ; scaled +LH1 LOS 1 3.214258e-03 4.762092e-06 +LH1_ LOS 1 0.00227282 3.36731e-06 ; scaled +LH1 LOS_ 1 0.00227282 3.36731e-06 ; scaled +LH1_ LOS_ 1 0.00160713 2.38105e-06 ; scaled +LH1 LP2 1 4.866014e-03 1.658225e-05 +LH1_ LP2 1 0.00344079 1.17254e-05 ; scaled +LH1 LP2_ 1 0.00344079 1.17254e-05 ; scaled +LH1_ LP2_ 1 0.00243301 8.29112e-06 ; scaled +LH1 LP3 1 5.948117e-03 2.027163e-05 +LH1_ LP3 1 0.00420595 1.43342e-05 ; scaled +LH1 LP3_ 1 0.00420595 1.43342e-05 ; scaled +LH1_ LP3_ 1 0.00297406 1.01358e-05 ; scaled +LH1 LC3 1 6.141504e-03 2.093162e-05 +LH1_ LC3 1 0.0043427 1.48009e-05 ; scaled +LH1 LC3_ 1 0.0043427 1.48009e-05 ; scaled +LH1_ LC3_ 1 0.00307075 1.04658e-05 ; scaled +LH1 LC2 1 4.896157e-03 1.474130e-05 +LH1_ LC2 1 0.00346211 1.04237e-05 ; scaled +LH1 LC2_ 1 0.00346211 1.04237e-05 ; scaled +LH1_ LC2_ 1 0.00244808 7.37065e-06 ; scaled +LH2 LO 1 4.068505e-03 6.283287e-06 +LH2_ LO 1 0.00287687 4.44295e-06 ; scaled +LH2 LO_ 1 0.00287687 4.44295e-06 ; scaled +LH2_ LO_ 1 0.00203425 3.14164e-06 ; scaled +LH2 LOM 1 4.068505e-03 6.283287e-06 +LH2_ LOM 1 0.00287687 4.44295e-06 ; scaled +LH2 LOM_ 1 0.00287687 4.44295e-06 ; scaled +LH2_ LOM_ 1 0.00203425 3.14164e-06 ; scaled +LH2 LNL 1 4.845380e-03 9.904713e-06 +LH2_ LNL 1 0.0034262 7.00369e-06 ; scaled +LH2 LNL_ 1 0.0034262 7.00369e-06 ; scaled +LH2_ LNL_ 1 0.00242269 4.95236e-06 ; scaled +LH2 LC 1 5.850280e-03 1.836953e-05 +LH2_ LC 1 0.00413677 1.29892e-05 ; scaled +LH2 LC_ 1 0.00413677 1.29892e-05 ; scaled +LH2_ LC_ 1 0.00292514 9.18476e-06 ; scaled +LH2 LH1 1 5.312727e-03 1.736192e-05 +LH2_ LH1 1 0.00375667 1.22767e-05 ; scaled +LH2 LH1_ 1 0.00375667 1.22767e-05 ; scaled +LH2_ LH1_ 1 0.00265636 8.68096e-06 ; scaled +LH2 LH2 1 7.002000e-03 2.483000e-05 +LH2_ LH2 1 0.00495116 1.75575e-05 ; scaled +LH2 LH2_ 1 0.00495116 1.75575e-05 ; scaled +LH2_ LH2_ 1 0.003501 1.2415e-05 ; scaled +LH2 LP 1 8.008640e-03 2.494971e-05 +LH2_ LP 1 0.00566296 1.76421e-05 ; scaled +LH2 LP_ 1 0.00566296 1.76421e-05 ; scaled +LH2_ LP_ 1 0.00400432 1.24749e-05 ; scaled +LH2 LOS 1 4.236287e-03 6.810466e-06 +LH2_ LOS 1 0.00299551 4.81573e-06 ; scaled +LH2 LOS_ 1 0.00299551 4.81573e-06 ; scaled +LH2_ LOS_ 1 0.00211814 3.40523e-06 ; scaled +LH2 LP2 1 6.413247e-03 2.371497e-05 +LH2_ LP2 1 0.00453485 1.6769e-05 ; scaled +LH2 LP2_ 1 0.00453485 1.6769e-05 ; scaled +LH2_ LP2_ 1 0.00320662 1.18575e-05 ; scaled +LH2 LP3 1 7.839423e-03 2.899130e-05 +LH2_ LP3 1 0.00554331 2.04999e-05 ; scaled +LH2 LP3_ 1 0.00554331 2.04999e-05 ; scaled +LH2_ LP3_ 1 0.00391971 1.44957e-05 ; scaled +LH2 LC3 1 8.094301e-03 2.993518e-05 +LH2_ LC3 1 0.00572354 2.11674e-05 ; scaled +LH2 LC3_ 1 0.00572354 2.11674e-05 ; scaled +LH2_ LC3_ 1 0.00404715 1.49676e-05 ; scaled +LH2 LC2 1 6.452976e-03 2.108215e-05 +LH2_ LC2 1 0.00456294 1.49073e-05 ; scaled +LH2 LC2_ 1 0.00456294 1.49073e-05 ; scaled +LH2_ LC2_ 1 0.00322649 1.05411e-05 ; scaled +LP LO 1 4.653411e-03 6.313580e-06 +LP_ LO 1 0.00329046 4.46438e-06 ; scaled +LP LO_ 1 0.00329046 4.46438e-06 ; scaled +LP_ LO_ 1 0.00232671 3.15679e-06 ; scaled +LP LOM 1 4.653411e-03 6.313580e-06 +LP_ LOM 1 0.00329046 4.46438e-06 ; scaled +LP LOM_ 1 0.00329046 4.46438e-06 ; scaled +LP_ LOM_ 1 0.00232671 3.15679e-06 ; scaled +LP LNL 1 5.541974e-03 9.952465e-06 +LP_ LNL 1 0.00391877 7.03746e-06 ; scaled +LP LNL_ 1 0.00391877 7.03746e-06 ; scaled +LP_ LNL_ 1 0.00277099 4.97623e-06 ; scaled +LP LC 1 6.691343e-03 1.845810e-05 +LP_ LC 1 0.00473149 1.30518e-05 ; scaled +LP LC_ 1 0.00473149 1.30518e-05 ; scaled +LP_ LC_ 1 0.00334567 9.22905e-06 ; scaled +LP LH1 1 6.076509e-03 1.744562e-05 +LP_ LH1 1 0.00429674 1.23359e-05 ; scaled +LP LH1_ 1 0.00429674 1.23359e-05 ; scaled +LP_ LH1_ 1 0.00303825 8.72281e-06 ; scaled +LP LH2 1 8.008640e-03 2.494971e-05 +LP_ LH2 1 0.00566296 1.76421e-05 ; scaled +LP LH2_ 1 0.00566296 1.76421e-05 ; scaled +LP_ LH2_ 1 0.00400432 1.24749e-05 ; scaled +LP LP 1 9.159999e-03 2.507000e-05 +LP_ LP 1 0.0064771 1.77272e-05 ; scaled +LP LP_ 1 0.0064771 1.77272e-05 ; scaled +LP_ LP_ 1 0.00458 1.2535e-05 ; scaled +LP LOS 1 4.845315e-03 6.843301e-06 +LP_ LOS 1 0.00342616 4.83894e-06 ; scaled +LP LOS_ 1 0.00342616 4.83894e-06 ; scaled +LP_ LOS_ 1 0.00242266 3.42165e-06 ; scaled +LP LP2 1 7.335246e-03 2.382930e-05 +LP_ LP2 1 0.0051868 1.68499e-05 ; scaled +LP LP2_ 1 0.0051868 1.68499e-05 ; scaled +LP_ LP2_ 1 0.00366762 1.19146e-05 ; scaled +LP LP3 1 8.966454e-03 2.913107e-05 +LP_ LP3 1 0.00634024 2.05988e-05 ; scaled +LP LP3_ 1 0.00634024 2.05988e-05 ; scaled +LP_ LP3_ 1 0.00448323 1.45655e-05 ; scaled +LP LC3 1 9.257976e-03 3.007950e-05 +LP_ LC3 1 0.00654638 2.12694e-05 ; scaled +LP LC3_ 1 0.00654638 2.12694e-05 ; scaled +LP_ LC3_ 1 0.00462899 1.50397e-05 ; scaled +LP LC2 1 7.380685e-03 2.118379e-05 +LP_ LC2 1 0.00521893 1.49792e-05 ; scaled +LP LC2_ 1 0.00521893 1.49792e-05 ; scaled +LP_ LC2_ 1 0.00369034 1.05919e-05 ; scaled +LOS LO 1 2.461490e-03 1.723404e-06 +LOS_ LO 1 0.00174054 1.21863e-06 ; scaled +LOS LO_ 1 0.00174054 1.21863e-06 ; scaled +LOS_ LO_ 1 0.00123075 8.61702e-07 ; scaled +LOS LOM 1 2.461490e-03 1.723404e-06 +LOS_ LOM 1 0.00174054 1.21863e-06 ; scaled +LOS LOM_ 1 0.00174054 1.21863e-06 ; scaled +LOS_ LOM_ 1 0.00123075 8.61702e-07 ; scaled +LOS LNL 1 2.931508e-03 2.716702e-06 +LOS_ LNL 1 0.00207289 1.921e-06 ; scaled +LOS LNL_ 1 0.00207289 1.921e-06 ; scaled +LOS_ LNL_ 1 0.00146575 1.35835e-06 ; scaled +LOS LC 1 3.539483e-03 5.038464e-06 +LOS_ LC 1 0.00250279 3.56273e-06 ; scaled +LOS LC_ 1 0.00250279 3.56273e-06 ; scaled +LOS_ LC_ 1 0.00176974 2.51923e-06 ; scaled +LOS LH1 1 3.214258e-03 4.762092e-06 +LOS_ LH1 1 0.00227282 3.36731e-06 ; scaled +LOS LH1_ 1 0.00227282 3.36731e-06 ; scaled +LOS_ LH1_ 1 0.00160713 2.38105e-06 ; scaled +LOS LH2 1 4.236287e-03 6.810466e-06 +LOS_ LH2 1 0.00299551 4.81573e-06 ; scaled +LOS LH2_ 1 0.00299551 4.81573e-06 ; scaled +LOS_ LH2_ 1 0.00211814 3.40523e-06 ; scaled +LOS LP 1 4.845315e-03 6.843301e-06 +LOS_ LP 1 0.00342616 4.83894e-06 ; scaled +LOS LP_ 1 0.00342616 4.83894e-06 ; scaled +LOS_ LP_ 1 0.00242266 3.42165e-06 ; scaled +LOS LOS 1 2.563000e-03 1.868000e-06 +LOS_ LOS 1 0.00181231 1.32088e-06 ; scaled +LOS LOS_ 1 0.00181231 1.32088e-06 ; scaled +LOS_ LOS_ 1 0.0012815 9.34e-07 ; scaled +LOS LP2 1 3.880085e-03 6.504630e-06 +LOS_ LP2 1 0.00274363 4.59947e-06 ; scaled +LOS LP2_ 1 0.00274363 4.59947e-06 ; scaled +LOS_ LP2_ 1 0.00194004 3.25231e-06 ; scaled +LOS LP3 1 4.742937e-03 7.951842e-06 +LOS_ LP3 1 0.00335376 5.6228e-06 ; scaled +LOS LP3_ 1 0.00335376 5.6228e-06 ; scaled +LOS_ LP3_ 1 0.00237147 3.97592e-06 ; scaled +LOS LC3 1 4.897141e-03 8.210733e-06 +LOS_ LC3 1 0.0034628 5.80586e-06 ; scaled +LOS LC3_ 1 0.0034628 5.80586e-06 ; scaled +LOS_ LC3_ 1 0.00244857 4.10537e-06 ; scaled +LOS LC2 1 3.904121e-03 5.782491e-06 +LOS_ LC2 1 0.00276063 4.08884e-06 ; scaled +LOS LC2_ 1 0.00276063 4.08884e-06 ; scaled +LOS_ LC2_ 1 0.00195206 2.89125e-06 ; scaled +LP2 LO 1 3.726410e-03 6.001125e-06 +LP2_ LO 1 0.00263497 4.24344e-06 ; scaled +LP2 LO_ 1 0.00263497 4.24344e-06 ; scaled +LP2_ LO_ 1 0.0018632 3.00056e-06 ; scaled +LP2 LOM 1 3.726410e-03 6.001125e-06 +LP2_ LOM 1 0.00263497 4.24344e-06 ; scaled +LP2 LOM_ 1 0.00263497 4.24344e-06 ; scaled +LP2_ LOM_ 1 0.0018632 3.00056e-06 ; scaled +LP2 LNL 1 4.437963e-03 9.459924e-06 +LP2_ LNL 1 0.00313811 6.68918e-06 ; scaled +LP2 LNL_ 1 0.00313811 6.68918e-06 ; scaled +LP2_ LNL_ 1 0.00221898 4.72996e-06 ; scaled +LP2 LC 1 5.358368e-03 1.754461e-05 +LP2_ LC 1 0.00378894 1.24059e-05 ; scaled +LP2 LC_ 1 0.00378894 1.24059e-05 ; scaled +LP2_ LC_ 1 0.00267918 8.7723e-06 ; scaled +LP2 LH1 1 4.866014e-03 1.658225e-05 +LP2_ LH1 1 0.00344079 1.17254e-05 ; scaled +LP2 LH1_ 1 0.00344079 1.17254e-05 ; scaled +LP2_ LH1_ 1 0.00243301 8.29112e-06 ; scaled +LP2 LH2 1 6.413247e-03 2.371497e-05 +LP2_ LH2 1 0.00453485 1.6769e-05 ; scaled +LP2 LH2_ 1 0.00453485 1.6769e-05 ; scaled +LP2_ LH2_ 1 0.00320662 1.18575e-05 ; scaled +LP2 LP 1 7.335246e-03 2.382930e-05 +LP2_ LP 1 0.0051868 1.68499e-05 ; scaled +LP2 LP_ 1 0.0051868 1.68499e-05 ; scaled +LP2_ LP_ 1 0.00366762 1.19146e-05 ; scaled +LP2 LOS 1 3.880085e-03 6.504630e-06 +LP2_ LOS 1 0.00274363 4.59947e-06 ; scaled +LP2 LOS_ 1 0.00274363 4.59947e-06 ; scaled +LP2_ LOS_ 1 0.00194004 3.25231e-06 ; scaled +LP2 LP2 1 5.874000e-03 2.265000e-05 +LP2_ LP2 1 0.00415355 1.6016e-05 ; scaled +LP2 LP2_ 1 0.00415355 1.6016e-05 ; scaled +LP2_ LP2_ 1 0.002937 1.1325e-05 ; scaled +LP2 LP3 1 7.180257e-03 2.768939e-05 +LP2_ LP3 1 0.00507721 1.95794e-05 ; scaled +LP2 LP3_ 1 0.00507721 1.95794e-05 ; scaled +LP2_ LP3_ 1 0.00359013 1.38447e-05 ; scaled +LP2 LC3 1 7.413704e-03 2.859088e-05 +LP2_ LC3 1 0.00524228 2.02168e-05 ; scaled +LP2 LC3_ 1 0.00524228 2.02168e-05 ; scaled +LP2_ LC3_ 1 0.00370685 1.42954e-05 ; scaled +LP2 LC2 1 5.910387e-03 2.013542e-05 +LP2_ LC2 1 0.00417927 1.42379e-05 ; scaled +LP2 LC2_ 1 0.00417927 1.42379e-05 ; scaled +LP2_ LC2_ 1 0.00295519 1.00677e-05 ; scaled +LP3 LO 1 4.555088e-03 7.336313e-06 +LP3_ LO 1 0.00322093 5.18756e-06 ; scaled +LP3 LO_ 1 0.00322093 5.18756e-06 ; scaled +LP3_ LO_ 1 0.00227754 3.66816e-06 ; scaled +LP3 LOM 1 4.555088e-03 7.336313e-06 +LP3_ LOM 1 0.00322093 5.18756e-06 ; scaled +LP3 LOM_ 1 0.00322093 5.18756e-06 ; scaled +LP3_ LOM_ 1 0.00227754 3.66816e-06 ; scaled +LP3 LNL 1 5.424876e-03 1.156466e-05 +LP3_ LNL 1 0.00383597 8.17745e-06 ; scaled +LP3 LNL_ 1 0.00383597 8.17745e-06 ; scaled +LP3_ LNL_ 1 0.00271244 5.78233e-06 ; scaled +LP3 LC 1 6.549960e-03 2.144811e-05 +LP3_ LC 1 0.00463152 1.51661e-05 ; scaled +LP3 LC_ 1 0.00463152 1.51661e-05 ; scaled +LP3_ LC_ 1 0.00327498 1.07241e-05 ; scaled +LP3 LH1 1 5.948117e-03 2.027163e-05 +LP3_ LH1 1 0.00420595 1.43342e-05 ; scaled +LP3 LH1_ 1 0.00420595 1.43342e-05 ; scaled +LP3_ LH1_ 1 0.00297406 1.01358e-05 ; scaled +LP3 LH2 1 7.839423e-03 2.899130e-05 +LP3_ LH2 1 0.00554331 2.04999e-05 ; scaled +LP3 LH2_ 1 0.00554331 2.04999e-05 ; scaled +LP3_ LH2_ 1 0.00391971 1.44957e-05 ; scaled +LP3 LP 1 8.966454e-03 2.913107e-05 +LP3_ LP 1 0.00634024 2.05988e-05 ; scaled +LP3 LP_ 1 0.00634024 2.05988e-05 ; scaled +LP3_ LP_ 1 0.00448323 1.45655e-05 ; scaled +LP3 LOS 1 4.742937e-03 7.951842e-06 +LP3_ LOS 1 0.00335376 5.6228e-06 ; scaled +LP3 LOS_ 1 0.00335376 5.6228e-06 ; scaled +LP3_ LOS_ 1 0.00237147 3.97592e-06 ; scaled +LP3 LP2 1 7.180257e-03 2.768939e-05 +LP3_ LP2 1 0.00507721 1.95794e-05 ; scaled +LP3 LP2_ 1 0.00507721 1.95794e-05 ; scaled +LP3_ LP2_ 1 0.00359013 1.38447e-05 ; scaled +LP3 LP3 1 8.776999e-03 3.385000e-05 +LP3_ LP3 1 0.00620628 2.39356e-05 ; scaled +LP3 LP3_ 1 0.00620628 2.39356e-05 ; scaled +LP3_ LP3_ 1 0.0043885 1.6925e-05 ; scaled +LP3 LC3 1 9.062361e-03 3.495206e-05 +LP3_ LC3 1 0.00640806 2.47148e-05 ; scaled +LP3 LC3_ 1 0.00640806 2.47148e-05 ; scaled +LP3_ LC3_ 1 0.00453118 1.7476e-05 ; scaled +LP3 LC2 1 7.224736e-03 2.461534e-05 +LP3_ LC2 1 0.00510866 1.74057e-05 ; scaled +LP3 LC2_ 1 0.00510866 1.74057e-05 ; scaled +LP3_ LC2_ 1 0.00361237 1.23077e-05 ; scaled +LC3 LO 1 4.703185e-03 7.575163e-06 +LC3_ LO 1 0.00332565 5.35645e-06 ; scaled +LC3 LO_ 1 0.00332565 5.35645e-06 ; scaled +LC3_ LO_ 1 0.00235159 3.78758e-06 ; scaled +LC3 LOM 1 4.703185e-03 7.575163e-06 +LC3_ LOM 1 0.00332565 5.35645e-06 ; scaled +LC3 LOM_ 1 0.00332565 5.35645e-06 ; scaled +LC3_ LOM_ 1 0.00235159 3.78758e-06 ; scaled +LC3 LNL 1 5.601251e-03 1.194117e-05 +LC3_ LNL 1 0.00396068 8.44368e-06 ; scaled +LC3 LNL_ 1 0.00396068 8.44368e-06 ; scaled +LC3_ LNL_ 1 0.00280063 5.97058e-06 ; scaled +LC3 LC 1 6.762914e-03 2.214640e-05 +LC3_ LC 1 0.0047821 1.56599e-05 ; scaled +LC3 LC_ 1 0.0047821 1.56599e-05 ; scaled +LC3_ LC_ 1 0.00338146 1.10732e-05 ; scaled +LC3 LH1 1 6.141504e-03 2.093162e-05 +LC3_ LH1 1 0.0043427 1.48009e-05 ; scaled +LC3 LH1_ 1 0.0043427 1.48009e-05 ; scaled +LC3_ LH1_ 1 0.00307075 1.04658e-05 ; scaled +LC3 LH2 1 8.094301e-03 2.993518e-05 +LC3_ LH2 1 0.00572354 2.11674e-05 ; scaled +LC3 LH2_ 1 0.00572354 2.11674e-05 ; scaled +LC3_ LH2_ 1 0.00404715 1.49676e-05 ; scaled +LC3 LP 1 9.257976e-03 3.007950e-05 +LC3_ LP 1 0.00654638 2.12694e-05 ; scaled +LC3 LP_ 1 0.00654638 2.12694e-05 ; scaled +LC3_ LP_ 1 0.00462899 1.50397e-05 ; scaled +LC3 LOS 1 4.897141e-03 8.210733e-06 +LC3_ LOS 1 0.0034628 5.80586e-06 ; scaled +LC3 LOS_ 1 0.0034628 5.80586e-06 ; scaled +LC3_ LOS_ 1 0.00244857 4.10537e-06 ; scaled +LC3 LP2 1 7.413704e-03 2.859088e-05 +LC3_ LP2 1 0.00524228 2.02168e-05 ; scaled +LC3 LP2_ 1 0.00524228 2.02168e-05 ; scaled +LC3_ LP2_ 1 0.00370685 1.42954e-05 ; scaled +LC3 LP3 1 9.062361e-03 3.495206e-05 +LC3_ LP3 1 0.00640806 2.47148e-05 ; scaled +LC3 LP3_ 1 0.00640806 2.47148e-05 ; scaled +LC3_ LP3_ 1 0.00453118 1.7476e-05 ; scaled +LC3 LC3 1 9.357000e-03 3.609000e-05 +LC3_ LC3 1 0.0066164 2.55195e-05 ; scaled +LC3 LC3_ 1 0.0066164 2.55195e-05 ; scaled +LC3_ LC3_ 1 0.0046785 1.8045e-05 ; scaled +LC3 LC2 1 7.459630e-03 2.541675e-05 +LC3_ LC2 1 0.00527475 1.79724e-05 ; scaled +LC3 LC2_ 1 0.00527475 1.79724e-05 ; scaled +LC3_ LC2_ 1 0.00372982 1.27084e-05 ; scaled +LC2 LO 1 3.749494e-03 5.334885e-06 +LC2_ LO 1 0.00265129 3.77233e-06 ; scaled +LC2 LO_ 1 0.00265129 3.77233e-06 ; scaled +LC2_ LO_ 1 0.00187475 2.66744e-06 ; scaled +LC2 LOM 1 3.749494e-03 5.334885e-06 +LC2_ LOM 1 0.00265129 3.77233e-06 ; scaled +LC2 LOM_ 1 0.00265129 3.77233e-06 ; scaled +LC2_ LOM_ 1 0.00187475 2.66744e-06 ; scaled +LC2 LNL 1 4.465455e-03 8.409691e-06 +LC2_ LNL 1 0.00315755 5.94655e-06 ; scaled +LC2 LNL_ 1 0.00315755 5.94655e-06 ; scaled +LC2_ LNL_ 1 0.00223273 4.20485e-06 ; scaled +LC2 LC 1 5.391561e-03 1.559683e-05 +LC2_ LC 1 0.00381241 1.10286e-05 ; scaled +LC2 LC_ 1 0.00381241 1.10286e-05 ; scaled +LC2_ LC_ 1 0.00269578 7.79842e-06 ; scaled +LC2 LH1 1 4.896157e-03 1.474130e-05 +LC2_ LH1 1 0.00346211 1.04237e-05 ; scaled +LC2 LH1_ 1 0.00346211 1.04237e-05 ; scaled +LC2_ LH1_ 1 0.00244808 7.37065e-06 ; scaled +LC2 LH2 1 6.452976e-03 2.108215e-05 +LC2_ LH2 1 0.00456294 1.49073e-05 ; scaled +LC2 LH2_ 1 0.00456294 1.49073e-05 ; scaled +LC2_ LH2_ 1 0.00322649 1.05411e-05 ; scaled +LC2 LP 1 7.380685e-03 2.118379e-05 +LC2_ LP 1 0.00521893 1.49792e-05 ; scaled +LC2 LP_ 1 0.00521893 1.49792e-05 ; scaled +LC2_ LP_ 1 0.00369034 1.05919e-05 ; scaled +LC2 LOS 1 3.904121e-03 5.782491e-06 +LC2_ LOS 1 0.00276063 4.08884e-06 ; scaled +LC2 LOS_ 1 0.00276063 4.08884e-06 ; scaled +LC2_ LOS_ 1 0.00195206 2.89125e-06 ; scaled +LC2 LP2 1 5.910387e-03 2.013542e-05 +LC2_ LP2 1 0.00417927 1.42379e-05 ; scaled +LC2 LP2_ 1 0.00417927 1.42379e-05 ; scaled +LC2_ LP2_ 1 0.00295519 1.00677e-05 ; scaled +LC2 LP3 1 7.224736e-03 2.461534e-05 +LC2_ LP3 1 0.00510866 1.74057e-05 ; scaled +LC2 LP3_ 1 0.00510866 1.74057e-05 ; scaled +LC2_ LP3_ 1 0.00361237 1.23077e-05 ; scaled +LC2 LC3 1 7.459630e-03 2.541675e-05 +LC2_ LC3 1 0.00527475 1.79724e-05 ; scaled +LC2 LC3_ 1 0.00527475 1.79724e-05 ; scaled +LC2_ LC3_ 1 0.00372982 1.27084e-05 ; scaled +LC2 LC2 1 5.947000e-03 1.790000e-05 +LC2_ LC2 1 0.00420516 1.26572e-05 ; scaled +LC2 LC2_ 1 0.00420516 1.26572e-05 ; scaled +LC2_ LC2_ 1 0.0029735 8.95e-06 ; scaled +;; paramaters for Lipid-GROMOS96 interactions +LO O 1 2.312414e-03 1.085806e-06 +LO_ O 1 0.00163512 7.67781e-07 ; scaled +LO O_ 1 0.00163512 7.67781e-07 ; scaled +LO_ O_ 1 0.00115621 5.42903e-07 ; scaled +LO OM 1 2.312414e-03 1.085806e-06 +LO_ OM 1 0.00163512 7.67781e-07 ; scaled +LO OM_ 1 0.00163512 7.67781e-07 ; scaled +LO_ OM_ 1 0.00115621 5.42903e-07 ; scaled +LO OA 1 2.312414e-03 1.547188e-06 +LO_ OA 1 0.00163512 1.09403e-06 ; scaled +LO OA_ 1 0.00163512 1.09403e-06 ; scaled +LO_ OA_ 1 0.00115621 7.73594e-07 ; scaled +LO OW 1 2.487449e-03 2.046525e-06 +LO_ OW 1 0.00175889 1.44711e-06 ; scaled +LO OW_ 1 0.00175889 1.44711e-06 ; scaled +LO_ OW_ 1 0.00124372 1.02326e-06 ; scaled +LO N 1 2.399932e-03 2.450030e-06 +LO_ N 1 0.00169701 1.73243e-06 ; scaled +LO N_ 1 0.00169701 1.73243e-06 ; scaled +LO_ N_ 1 0.00119997 1.22501e-06 ; scaled +LO NT 1 2.399932e-03 2.837142e-06 +LO_ NT 1 0.00169701 2.00616e-06 ; scaled +LO NT_ 1 0.00169701 2.00616e-06 ; scaled +LO_ NT_ 1 0.00119997 1.41857e-06 ; scaled +LO NL 1 2.399932e-03 3.868601e-06 +LO_ NL 1 0.00169701 2.73551e-06 ; scaled +LO NL_ 1 0.00169701 2.73551e-06 ; scaled +LO_ NL_ 1 0.00119997 1.9343e-06 ; scaled +LO NR 1 2.399932e-03 2.321413e-06 +LO_ NR 1 0.00169701 1.64149e-06 ; scaled +LO NR_ 1 0.00169701 1.64149e-06 ; scaled +LO_ NR_ 1 0.00119997 1.16071e-06 ; scaled +LO NZ 1 2.399932e-03 2.708525e-06 +LO_ NZ 1 0.00169701 1.91522e-06 ; scaled +LO NZ_ 1 0.00169701 1.91522e-06 ; scaled +LO_ NZ_ 1 0.00119997 1.35426e-06 ; scaled +LO NE 1 2.399932e-03 2.501729e-06 +LO_ NE 1 0.00169701 1.76899e-06 ; scaled +LO NE_ 1 0.00169701 1.76899e-06 ; scaled +LO_ NE_ 1 0.00119997 1.25086e-06 ; scaled +LO C 1 2.352283e-03 2.316369e-06 +LO_ C 1 0.00166332 1.63792e-06 ; scaled +LO C_ 1 0.00166332 1.63792e-06 ; scaled +LO_ C_ 1 0.00117614 1.15818e-06 ; scaled +LO CH1 1 2.989218e-03 4.253191e-06 +LO_ CH1 1 0.0021137 3.00746e-06 ; scaled +LO CH1_ 1 0.0021137 3.00746e-06 ; scaled +LO_ CH1_ 1 0.00149461 2.1266e-06 ; scaled +LO CH2 1 4.098263e-03 6.401853e-06 +LO_ CH2 1 0.00289791 4.52679e-06 ; scaled +LO CH2_ 1 0.00289791 4.52679e-06 ; scaled +LO_ CH2_ 1 0.00204913 3.20093e-06 ; scaled +LO CH3 1 4.841677e-03 7.305955e-06 +LO_ CH3 1 0.00342358 5.16609e-06 ; scaled +LO CH3_ 1 0.00342358 5.16609e-06 ; scaled +LO_ CH3_ 1 0.00242084 3.65298e-06 ; scaled +LO CH4 1 5.581689e-03 7.391700e-06 +LO_ CH4 1 0.00394685 5.22672e-06 ; scaled +LO CH4_ 1 0.00394685 5.22672e-06 ; scaled +LO_ CH4_ 1 0.00279084 3.69585e-06 ; scaled +LO CR1 1 3.610108e-03 4.902581e-06 +LO_ CR1 1 0.00255273 3.46665e-06 ; scaled +LO CR1_ 1 0.00255273 3.46665e-06 ; scaled +LO_ CR1_ 1 0.00180505 2.45129e-06 ; scaled +LO HC 1 4.473131e-04 1.550971e-07 +LO_ HC 1 0.000316298 1.0967e-07 ; scaled +LO HC_ 1 0.000316298 1.0967e-07 ; scaled +LO_ HC_ 1 0.000223657 7.75485e-08 ; scaled +LO H 1 0.000000e+00 0.000000e+00 +LO_ H 1 0 0 ; scaled +LO H_ 1 0 0 ; scaled +LO_ H_ 1 0 0 ; scaled +LO DUM 1 0.000000e+00 0.000000e+00 +LO_ DUM 1 0 0 ; scaled +LO DUM_ 1 0 0 ; scaled +LO_ DUM_ 1 0 0 ; scaled +LO S 1 4.858208e-03 4.559603e-06 +LO_ S 1 0.00343527 3.22413e-06 ; scaled +LO S_ 1 0.00343527 3.22413e-06 ; scaled +LO_ S_ 1 0.0024291 2.2798e-06 ; scaled +LO CU1+ 1 9.942991e-04 2.837142e-07 +LO_ CU1+ 1 0.000703076 2.00616e-07 ; scaled +LO CU1+_ 1 0.000703076 2.00616e-07 ; scaled +LO_ CU1+_ 1 0.00049715 1.41857e-07 ; scaled +LO CU2+ 1 9.942991e-04 5.158554e-07 +LO_ CU2+ 1 0.000703076 3.64765e-07 ; scaled +LO CU2+_ 1 0.000703076 3.64765e-07 ; scaled +LO_ CU2+_ 1 0.00049715 2.57928e-07 ; scaled +LO FE 1 0.000000e+00 0.000000e+00 +LO_ FE 1 0 0 ; scaled +LO FE_ 1 0 0 ; scaled +LO_ FE_ 1 0 0 ; scaled +LO ZN2+ 1 9.942991e-04 1.225141e-07 +LO_ ZN2+ 1 0.000703076 8.66306e-08 ; scaled +LO ZN2+_ 1 0.000703076 8.66306e-08 ; scaled +LO_ ZN2+_ 1 0.00049715 6.1257e-08 ; scaled +LO MG2+ 1 3.928576e-04 7.361437e-08 +LO_ MG2+ 1 0.000277792 5.20532e-08 ; scaled +LO MG2+_ 1 0.000277792 5.20532e-08 ; scaled +LO_ MG2+_ 1 0.000196429 3.68072e-08 ; scaled +LO CA2+ 1 1.541285e-03 8.898538e-07 +LO_ CA2+ 1 0.00108985 6.29222e-07 ; scaled +LO CA2+_ 1 0.00108985 6.29222e-07 ; scaled +LO_ CA2+_ 1 0.000770643 4.44927e-07 ; scaled +LO P 1 5.902587e-03 5.940345e-06 +LO_ P 1 0.00417376 4.20046e-06 ; scaled +LO P_ 1 0.00417376 4.20046e-06 ; scaled +LO_ P_ 1 0.00295129 2.97017e-06 ; scaled +LO AR 1 3.848351e-03 3.956867e-06 +LO_ AR 1 0.0027212 2.79793e-06 ; scaled +LO AR_ 1 0.0027212 2.79793e-06 ; scaled +LO_ AR_ 1 0.00192418 1.97843e-06 ; scaled +LO F 1 1.668672e-03 1.099802e-06 +LO_ F 1 0.00117993 7.77677e-07 ; scaled +LO F_ 1 0.00117993 7.77677e-07 ; scaled +LO_ F_ 1 0.000834336 5.49901e-07 ; scaled +LO CL 1 4.551897e-03 4.931584e-06 +LO_ CL 1 0.00321868 3.48716e-06 ; scaled +LO CL_ 1 0.00321868 3.48716e-06 ; scaled +LO_ CL_ 1 0.00227595 2.46579e-06 ; scaled +LO BR 1 1.669645e-03 1.020362e-05 +LO_ BR 1 0.00118062 7.21505e-06 ; scaled +LO BR_ 1 0.00118062 7.21505e-06 ; scaled +LO_ BR_ 1 0.000834822 5.10181e-06 ; scaled +LO NA+ 1 4.127435e-04 1.828380e-07 +LO_ NA+ 1 0.000291854 1.29286e-07 ; scaled +LO NA+_ 1 0.000291854 1.29286e-07 ; scaled +LO_ NA+_ 1 0.000206372 9.1419e-08 ; scaled +LO CL- 1 5.712966e-03 1.303824e-05 +LO_ CL- 1 0.00403968 9.21943e-06 ; scaled +LO CL-_ 1 0.00403968 9.21943e-06 ; scaled +LO_ CL-_ 1 0.00285648 6.51912e-06 ; scaled +LOM O 1 2.312414e-03 1.085806e-06 +LOM_ O 1 0.00163512 7.67781e-07 ; scaled +LOM O_ 1 0.00163512 7.67781e-07 ; scaled +LOM_ O_ 1 0.00115621 5.42903e-07 ; scaled +LOM OM 1 2.312414e-03 1.085806e-06 +LOM_ OM 1 0.00163512 7.67781e-07 ; scaled +LOM OM_ 1 0.00163512 7.67781e-07 ; scaled +LOM_ OM_ 1 0.00115621 5.42903e-07 ; scaled +LOM OA 1 2.312414e-03 1.547188e-06 +LOM_ OA 1 0.00163512 1.09403e-06 ; scaled +LOM OA_ 1 0.00163512 1.09403e-06 ; scaled +LOM_ OA_ 1 0.00115621 7.73594e-07 ; scaled +LOM OW 1 2.487449e-03 2.046525e-06 +LOM_ OW 1 0.00175889 1.44711e-06 ; scaled +LOM OW_ 1 0.00175889 1.44711e-06 ; scaled +LOM_ OW_ 1 0.00124372 1.02326e-06 ; scaled +LOM N 1 2.399932e-03 2.450030e-06 +LOM_ N 1 0.00169701 1.73243e-06 ; scaled +LOM N_ 1 0.00169701 1.73243e-06 ; scaled +LOM_ N_ 1 0.00119997 1.22501e-06 ; scaled +LOM NT 1 2.399932e-03 2.837142e-06 +LOM_ NT 1 0.00169701 2.00616e-06 ; scaled +LOM NT_ 1 0.00169701 2.00616e-06 ; scaled +LOM_ NT_ 1 0.00119997 1.41857e-06 ; scaled +LOM NL 1 2.399932e-03 3.868601e-06 +LOM_ NL 1 0.00169701 2.73551e-06 ; scaled +LOM NL_ 1 0.00169701 2.73551e-06 ; scaled +LOM_ NL_ 1 0.00119997 1.9343e-06 ; scaled +LOM NR 1 2.399932e-03 2.321413e-06 +LOM_ NR 1 0.00169701 1.64149e-06 ; scaled +LOM NR_ 1 0.00169701 1.64149e-06 ; scaled +LOM_ NR_ 1 0.00119997 1.16071e-06 ; scaled +LOM NZ 1 2.399932e-03 2.708525e-06 +LOM_ NZ 1 0.00169701 1.91522e-06 ; scaled +LOM NZ_ 1 0.00169701 1.91522e-06 ; scaled +LOM_ NZ_ 1 0.00119997 1.35426e-06 ; scaled +LOM NE 1 2.399932e-03 2.501729e-06 +LOM_ NE 1 0.00169701 1.76899e-06 ; scaled +LOM NE_ 1 0.00169701 1.76899e-06 ; scaled +LOM_ NE_ 1 0.00119997 1.25086e-06 ; scaled +LOM C 1 2.352283e-03 2.316369e-06 +LOM_ C 1 0.00166332 1.63792e-06 ; scaled +LOM C_ 1 0.00166332 1.63792e-06 ; scaled +LOM_ C_ 1 0.00117614 1.15818e-06 ; scaled +LOM CH1 1 2.989218e-03 4.253191e-06 +LOM_ CH1 1 0.0021137 3.00746e-06 ; scaled +LOM CH1_ 1 0.0021137 3.00746e-06 ; scaled +LOM_ CH1_ 1 0.00149461 2.1266e-06 ; scaled +LOM CH2 1 4.098263e-03 6.401853e-06 +LOM_ CH2 1 0.00289791 4.52679e-06 ; scaled +LOM CH2_ 1 0.00289791 4.52679e-06 ; scaled +LOM_ CH2_ 1 0.00204913 3.20093e-06 ; scaled +LOM CH3 1 4.841677e-03 7.305955e-06 +LOM_ CH3 1 0.00342358 5.16609e-06 ; scaled +LOM CH3_ 1 0.00342358 5.16609e-06 ; scaled +LOM_ CH3_ 1 0.00242084 3.65298e-06 ; scaled +LOM CH4 1 5.581689e-03 7.391700e-06 +LOM_ CH4 1 0.00394685 5.22672e-06 ; scaled +LOM CH4_ 1 0.00394685 5.22672e-06 ; scaled +LOM_ CH4_ 1 0.00279084 3.69585e-06 ; scaled +LOM CR1 1 3.610108e-03 4.902581e-06 +LOM_ CR1 1 0.00255273 3.46665e-06 ; scaled +LOM CR1_ 1 0.00255273 3.46665e-06 ; scaled +LOM_ CR1_ 1 0.00180505 2.45129e-06 ; scaled +LOM HC 1 4.473131e-04 1.550971e-07 +LOM_ HC 1 0.000316298 1.0967e-07 ; scaled +LOM HC_ 1 0.000316298 1.0967e-07 ; scaled +LOM_ HC_ 1 0.000223657 7.75485e-08 ; scaled +LOM H 1 0.000000e+00 0.000000e+00 +LOM_ H 1 0 0 ; scaled +LOM H_ 1 0 0 ; scaled +LOM_ H_ 1 0 0 ; scaled +LOM DUM 1 0.000000e+00 0.000000e+00 +LOM_ DUM 1 0 0 ; scaled +LOM DUM_ 1 0 0 ; scaled +LOM_ DUM_ 1 0 0 ; scaled +LOM S 1 4.858208e-03 4.559603e-06 +LOM_ S 1 0.00343527 3.22413e-06 ; scaled +LOM S_ 1 0.00343527 3.22413e-06 ; scaled +LOM_ S_ 1 0.0024291 2.2798e-06 ; scaled +LOM CU1+ 1 9.942991e-04 2.837142e-07 +LOM_ CU1+ 1 0.000703076 2.00616e-07 ; scaled +LOM CU1+_ 1 0.000703076 2.00616e-07 ; scaled +LOM_ CU1+_ 1 0.00049715 1.41857e-07 ; scaled +LOM CU2+ 1 9.942991e-04 5.158554e-07 +LOM_ CU2+ 1 0.000703076 3.64765e-07 ; scaled +LOM CU2+_ 1 0.000703076 3.64765e-07 ; scaled +LOM_ CU2+_ 1 0.00049715 2.57928e-07 ; scaled +LOM FE 1 0.000000e+00 0.000000e+00 +LOM_ FE 1 0 0 ; scaled +LOM FE_ 1 0 0 ; scaled +LOM_ FE_ 1 0 0 ; scaled +LOM ZN2+ 1 9.942991e-04 1.225141e-07 +LOM_ ZN2+ 1 0.000703076 8.66306e-08 ; scaled +LOM ZN2+_ 1 0.000703076 8.66306e-08 ; scaled +LOM_ ZN2+_ 1 0.00049715 6.1257e-08 ; scaled +LOM MG2+ 1 3.928576e-04 7.361437e-08 +LOM_ MG2+ 1 0.000277792 5.20532e-08 ; scaled +LOM MG2+_ 1 0.000277792 5.20532e-08 ; scaled +LOM_ MG2+_ 1 0.000196429 3.68072e-08 ; scaled +LOM CA2+ 1 1.541285e-03 8.898538e-07 +LOM_ CA2+ 1 0.00108985 6.29222e-07 ; scaled +LOM CA2+_ 1 0.00108985 6.29222e-07 ; scaled +LOM_ CA2+_ 1 0.000770643 4.44927e-07 ; scaled +LOM P 1 5.902587e-03 5.940345e-06 +LOM_ P 1 0.00417376 4.20046e-06 ; scaled +LOM P_ 1 0.00417376 4.20046e-06 ; scaled +LOM_ P_ 1 0.00295129 2.97017e-06 ; scaled +LOM AR 1 3.848351e-03 3.956867e-06 +LOM_ AR 1 0.0027212 2.79793e-06 ; scaled +LOM AR_ 1 0.0027212 2.79793e-06 ; scaled +LOM_ AR_ 1 0.00192418 1.97843e-06 ; scaled +LOM F 1 1.668672e-03 1.099802e-06 +LOM_ F 1 0.00117993 7.77677e-07 ; scaled +LOM F_ 1 0.00117993 7.77677e-07 ; scaled +LOM_ F_ 1 0.000834336 5.49901e-07 ; scaled +LOM CL 1 4.551897e-03 4.931584e-06 +LOM_ CL 1 0.00321868 3.48716e-06 ; scaled +LOM CL_ 1 0.00321868 3.48716e-06 ; scaled +LOM_ CL_ 1 0.00227595 2.46579e-06 ; scaled +LOM BR 1 1.669645e-03 1.020362e-05 +LOM_ BR 1 0.00118062 7.21505e-06 ; scaled +LOM BR_ 1 0.00118062 7.21505e-06 ; scaled +LOM_ BR_ 1 0.000834822 5.10181e-06 ; scaled +LOM NA+ 1 4.127435e-04 1.828380e-07 +LOM_ NA+ 1 0.000291854 1.29286e-07 ; scaled +LOM NA+_ 1 0.000291854 1.29286e-07 ; scaled +LOM_ NA+_ 1 0.000206372 9.1419e-08 ; scaled +LOM CL- 1 5.712966e-03 1.303824e-05 +LOM_ CL- 1 0.00403968 9.21943e-06 ; scaled +LOM CL-_ 1 0.00403968 9.21943e-06 ; scaled +LOM_ CL-_ 1 0.00285648 6.51912e-06 ; scaled +LNL O 1 2.753966e-03 2.236176e-06 +LNL_ O 1 0.00194735 1.58122e-06 ; scaled +LNL O_ 1 0.00194735 1.58122e-06 ; scaled +LNL_ O_ 1 0.00137698 1.11809e-06 ; scaled +LNL OM 1 2.753966e-03 6.098301e-06 +LNL_ OM 1 0.00194735 4.31215e-06 ; scaled +LNL OM_ 1 0.00194735 4.31215e-06 ; scaled +LNL_ OM_ 1 0.00137698 3.04915e-06 ; scaled +LNL OA 1 2.753966e-03 2.438923e-06 +LNL_ OA 1 0.00194735 1.72458e-06 ; scaled +LNL OA_ 1 0.00194735 1.72458e-06 ; scaled +LNL_ OA_ 1 0.00137698 1.21946e-06 ; scaled +LNL OW 1 2.962425e-03 3.226057e-06 +LNL_ OW 1 0.00209475 2.28117e-06 ; scaled +LNL OW_ 1 0.00209475 2.28117e-06 ; scaled +LNL_ OW_ 1 0.00148121 1.61303e-06 ; scaled +LNL N 1 2.858195e-03 2.586014e-06 +LNL_ N 1 0.00202105 1.82859e-06 ; scaled +LNL N_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ N_ 1 0.0014291 1.29301e-06 ; scaled +LNL NT 1 2.858195e-03 2.586014e-06 +LNL_ NT 1 0.00202105 1.82859e-06 ; scaled +LNL NT_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ NT_ 1 0.0014291 1.29301e-06 ; scaled +LNL NL 1 2.858195e-03 2.586014e-06 +LNL_ NL 1 0.00202105 1.82859e-06 ; scaled +LNL NL_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ NL_ 1 0.0014291 1.29301e-06 ; scaled +LNL NR 1 2.858195e-03 3.659378e-06 +LNL_ NR 1 0.00202105 2.58757e-06 ; scaled +LNL NR_ 1 0.00202105 2.58757e-06 ; scaled +LNL_ NR_ 1 0.0014291 1.82969e-06 ; scaled +LNL NZ 1 2.858195e-03 2.586014e-06 +LNL_ NZ 1 0.00202105 1.82859e-06 ; scaled +LNL NZ_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ NZ_ 1 0.0014291 1.29301e-06 ; scaled +LNL NE 1 2.858195e-03 2.586014e-06 +LNL_ NE 1 0.00202105 1.82859e-06 ; scaled +LNL NE_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ NE_ 1 0.0014291 1.29301e-06 ; scaled +LNL C 1 2.801448e-03 3.651428e-06 +LNL_ C 1 0.00198092 2.58195e-06 ; scaled +LNL C_ 1 0.00198092 2.58195e-06 ; scaled +LNL_ C_ 1 0.00140072 1.82571e-06 ; scaled +LNL CH1 1 3.560005e-03 6.704553e-06 +LNL_ CH1 1 0.0025173 4.74083e-06 ; scaled +LNL CH1_ 1 0.0025173 4.74083e-06 ; scaled +LNL_ CH1_ 1 0.00178 3.35228e-06 ; scaled +LNL CH2 1 4.880820e-03 1.009161e-05 +LNL_ CH2 1 0.00345126 7.13585e-06 ; scaled +LNL CH2_ 1 0.00345126 7.13585e-06 ; scaled +LNL_ CH2_ 1 0.00244041 5.04581e-06 ; scaled +LNL CH3 1 5.766189e-03 1.151680e-05 +LNL_ CH3 1 0.00407731 8.14361e-06 ; scaled +LNL CH3_ 1 0.00407731 8.14361e-06 ; scaled +LNL_ CH3_ 1 0.00288309 5.7584e-06 ; scaled +LNL CH4 1 6.647504e-03 1.165197e-05 +LNL_ CH4 1 0.0047005 8.23919e-06 ; scaled +LNL CH4_ 1 0.0047005 8.23919e-06 ; scaled +LNL_ CH4_ 1 0.00332375 5.82598e-06 ; scaled +LNL CR1 1 4.299453e-03 7.728225e-06 +LNL_ CR1 1 0.00304017 5.46468e-06 ; scaled +LNL CR1_ 1 0.00304017 5.46468e-06 ; scaled +LNL_ CR1_ 1 0.00214973 3.86411e-06 ; scaled +LNL HC 1 5.327269e-04 2.444886e-07 +LNL_ HC 1 0.000376695 1.7288e-07 ; scaled +LNL HC_ 1 0.000376695 1.7288e-07 ; scaled +LNL_ HC_ 1 0.000266363 1.22244e-07 ; scaled +LNL H 1 0.000000e+00 0.000000e+00 +LNL_ H 1 0 0 ; scaled +LNL H_ 1 0 0 ; scaled +LNL_ H_ 1 0 0 ; scaled +LNL DUM 1 0.000000e+00 0.000000e+00 +LNL_ DUM 1 0 0 ; scaled +LNL DUM_ 1 0 0 ; scaled +LNL_ DUM_ 1 0 0 ; scaled +LNL S 1 5.785877e-03 7.187567e-06 +LNL_ S 1 0.00409123 5.08238e-06 ; scaled +LNL S_ 1 0.00409123 5.08238e-06 ; scaled +LNL_ S_ 1 0.00289294 3.59378e-06 ; scaled +LNL CU1+ 1 1.184159e-03 1.423003e-07 +LNL_ CU1+ 1 0.000837327 1.00622e-07 ; scaled +LNL CU1+_ 1 0.000837327 1.00622e-07 ; scaled +LNL_ CU1+_ 1 0.000592079 7.11502e-08 ; scaled +LNL CU2+ 1 1.184159e-03 1.423003e-07 +LNL_ CU2+ 1 0.000837327 1.00622e-07 ; scaled +LNL CU2+_ 1 0.000837327 1.00622e-07 ; scaled +LNL_ CU2+_ 1 0.000592079 7.11502e-08 ; scaled +LNL FE 1 0.000000e+00 0.000000e+00 +LNL_ FE 1 0 0 ; scaled +LNL FE_ 1 0 0 ; scaled +LNL_ FE_ 1 0 0 ; scaled +LNL ZN2+ 1 1.184159e-03 1.931261e-07 +LNL_ ZN2+ 1 0.000837327 1.36561e-07 ; scaled +LNL ZN2+_ 1 0.000837327 1.36561e-07 ; scaled +LNL_ ZN2+_ 1 0.000592079 9.6563e-08 ; scaled +LNL MG2+ 1 4.678731e-04 1.160426e-07 +LNL_ MG2+ 1 0.000330836 8.20545e-08 ; scaled +LNL MG2+_ 1 0.000330836 8.20545e-08 ; scaled +LNL_ MG2+_ 1 0.000233937 5.80213e-08 ; scaled +LNL CA2+ 1 1.835592e-03 1.402729e-06 +LNL_ CA2+ 1 0.00129796 9.91879e-07 ; scaled +LNL CA2+_ 1 0.00129796 9.91879e-07 ; scaled +LNL_ CA2+_ 1 0.000917796 7.01365e-07 ; scaled +LNL P 1 7.029678e-03 9.364112e-06 +LNL_ P 1 0.00497073 6.62143e-06 ; scaled +LNL P_ 1 0.00497073 6.62143e-06 ; scaled +LNL_ P_ 1 0.00351484 4.68206e-06 ; scaled +LNL AR 1 4.583188e-03 6.237441e-06 +LNL_ AR 1 0.0032408 4.41054e-06 ; scaled +LNL AR_ 1 0.0032408 4.41054e-06 ; scaled +LNL_ AR_ 1 0.00229159 3.11872e-06 ; scaled +LNL F 1 1.987303e-03 2.438923e-06 +LNL_ F 1 0.00140524 1.72458e-06 ; scaled +LNL F_ 1 0.00140524 1.72458e-06 ; scaled +LNL_ F_ 1 0.000993652 1.21946e-06 ; scaled +LNL CL 1 5.421075e-03 7.773943e-06 +LNL_ CL 1 0.00383328 5.49701e-06 ; scaled +LNL CL_ 1 0.00383328 5.49701e-06 ; scaled +LNL_ CL_ 1 0.00271054 3.88697e-06 ; scaled +LNL BR 1 1.988461e-03 1.608457e-05 +LNL_ BR 1 0.00140605 1.13735e-05 ; scaled +LNL BR_ 1 0.00140605 1.13735e-05 ; scaled +LNL_ BR_ 1 0.00099423 8.04228e-06 ; scaled +LNL NA+ 1 4.915563e-04 2.882183e-07 +LNL_ NA+ 1 0.000347583 2.03801e-07 ; scaled +LNL NA+_ 1 0.000347583 2.03801e-07 ; scaled +LNL_ NA+_ 1 0.000245778 1.44109e-07 ; scaled +LNL CL- 1 6.803848e-03 2.055294e-05 +LNL_ CL- 1 0.00481105 1.45331e-05 ; scaled +LNL CL-_ 1 0.00481105 1.45331e-05 ; scaled +LNL_ CL-_ 1 0.00340192 1.02765e-05 ; scaled +LC O 1 3.325121e-03 3.174412e-06 +LC_ O 1 0.00235122 2.24465e-06 ; scaled +LC O_ 1 0.00235122 2.24465e-06 ; scaled +LC_ O_ 1 0.00166256 1.58721e-06 ; scaled +LC OM 1 3.325121e-03 3.174412e-06 +LC_ OM 1 0.00235122 2.24465e-06 ; scaled +LC OM_ 1 0.00235122 2.24465e-06 ; scaled +LC_ OM_ 1 0.00166256 1.58721e-06 ; scaled +LC OA 1 3.325121e-03 4.147269e-06 +LC_ OA 1 0.00235122 2.93256e-06 ; scaled +LC OA_ 1 0.00235122 2.93256e-06 ; scaled +LC_ OA_ 1 0.00166256 2.07363e-06 ; scaled +LC OW 1 3.576812e-03 5.691897e-06 +LC_ OW 1 0.00252919 4.02478e-06 ; scaled +LC OW_ 1 0.00252919 4.02478e-06 ; scaled +LC_ OW_ 1 0.00178841 2.84595e-06 ; scaled +LC N 1 3.450966e-03 4.796087e-06 +LC_ N 1 0.0024402 3.39135e-06 ; scaled +LC N_ 1 0.0024402 3.39135e-06 ; scaled +LC_ N_ 1 0.00172548 2.39804e-06 ; scaled +LC NT 1 3.450966e-03 4.796087e-06 +LC_ NT 1 0.0024402 3.39135e-06 ; scaled +LC NT_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NT_ 1 0.00172548 2.39804e-06 ; scaled +LC NL 1 3.450966e-03 4.796087e-06 +LC_ NL 1 0.0024402 3.39135e-06 ; scaled +LC NL_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NL_ 1 0.00172548 2.39804e-06 ; scaled +LC NR 1 3.450966e-03 4.796087e-06 +LC_ NR 1 0.0024402 3.39135e-06 ; scaled +LC NR_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NR_ 1 0.00172548 2.39804e-06 ; scaled +LC NZ 1 3.450966e-03 4.796087e-06 +LC_ NZ 1 0.0024402 3.39135e-06 ; scaled +LC NZ_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NZ_ 1 0.00172548 2.39804e-06 ; scaled +LC NE 1 3.450966e-03 4.796087e-06 +LC_ NE 1 0.0024402 3.39135e-06 ; scaled +LC NE_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NE_ 1 0.00172548 2.39804e-06 ; scaled +LC C 1 3.382450e-03 6.772030e-06 +LC_ C 1 0.00239175 4.78855e-06 ; scaled +LC C_ 1 0.00239175 4.78855e-06 ; scaled +LC_ C_ 1 0.00169122 3.38602e-06 ; scaled +LC CH1 1 4.298327e-03 1.243444e-05 +LC_ CH1 1 0.00303938 8.79248e-06 ; scaled +LC CH1_ 1 0.00303938 8.79248e-06 ; scaled +LC_ CH1_ 1 0.00214916 6.21722e-06 ; scaled +LC CH2 1 5.893070e-03 1.871617e-05 +LC_ CH2 1 0.00416703 1.32343e-05 ; scaled +LC CH2_ 1 0.00416703 1.32343e-05 ; scaled +LC_ CH2_ 1 0.00294654 9.35809e-06 ; scaled +LC CH3 1 6.962059e-03 2.135936e-05 +LC_ CH3 1 0.00492292 1.51033e-05 ; scaled +LC CH3_ 1 0.00492292 1.51033e-05 ; scaled +LC_ CH3_ 1 0.00348103 1.06797e-05 ; scaled +LC CH4 1 8.026154e-03 2.161004e-05 +LC_ CH4 1 0.00567535 1.52806e-05 ; scaled +LC CH4_ 1 0.00567535 1.52806e-05 ; scaled +LC_ CH4_ 1 0.00401308 1.0805e-05 ; scaled +LC CR1 1 5.191131e-03 1.433296e-05 +LC_ CR1 1 0.00367068 1.01349e-05 ; scaled +LC CR1_ 1 0.00367068 1.01349e-05 ; scaled +LC_ CR1_ 1 0.00259557 7.16648e-06 ; scaled +LC HC 1 6.432110e-04 4.534348e-07 +LC_ HC 1 0.000454819 3.20627e-07 ; scaled +LC HC_ 1 0.000454819 3.20627e-07 ; scaled +LC_ HC_ 1 0.000321605 2.26717e-07 ; scaled +LC H 1 0.000000e+00 0.000000e+00 +LC_ H 1 0 0 ; scaled +LC H_ 1 0 0 ; scaled +LC_ H_ 1 0 0 ; scaled +LC DUM 1 0.000000e+00 0.000000e+00 +LC_ DUM 1 0 0 ; scaled +LC DUM_ 1 0 0 ; scaled +LC_ DUM_ 1 0 0 ; scaled +LC S 1 6.985830e-03 1.333025e-05 +LC_ S 1 0.00493973 9.42591e-06 ; scaled +LC S_ 1 0.00493973 9.42591e-06 ; scaled +LC_ S_ 1 0.00349292 6.66512e-06 ; scaled +LC CU1+ 1 1.429746e-03 2.639138e-07 +LC_ CU1+ 1 0.00101098 1.86615e-07 ; scaled +LC CU1+_ 1 0.00101098 1.86615e-07 ; scaled +LC_ CU1+_ 1 0.000714873 1.31957e-07 ; scaled +LC CU2+ 1 1.429746e-03 2.639138e-07 +LC_ CU2+ 1 0.00101098 1.86615e-07 ; scaled +LC CU2+_ 1 0.00101098 1.86615e-07 ; scaled +LC_ CU2+_ 1 0.000714873 1.31957e-07 ; scaled +LC FE 1 0.000000e+00 0.000000e+00 +LC_ FE 1 0 0 ; scaled +LC FE_ 1 0 0 ; scaled +LC_ FE_ 1 0 0 ; scaled +LC ZN2+ 1 1.429746e-03 3.581766e-07 +LC_ ZN2+ 1 0.00101098 2.53269e-07 ; scaled +LC ZN2+_ 1 0.00101098 2.53269e-07 ; scaled +LC_ ZN2+_ 1 0.000714873 1.79088e-07 ; scaled +LC MG2+ 1 5.649070e-04 2.152156e-07 +LC_ MG2+ 1 0.00039945 1.5218e-07 ; scaled +LC MG2+_ 1 0.00039945 1.5218e-07 ; scaled +LC_ MG2+_ 1 0.000282454 1.07608e-07 ; scaled +LC CA2+ 1 2.216281e-03 2.601536e-06 +LC_ CA2+ 1 0.00156715 1.83956e-06 ; scaled +LC CA2+_ 1 0.00156715 1.83956e-06 ; scaled +LC_ CA2+_ 1 0.00110814 1.30077e-06 ; scaled +LC P 1 8.487588e-03 1.736692e-05 +LC_ P 1 0.00600163 1.22803e-05 ; scaled +LC P_ 1 0.00600163 1.22803e-05 ; scaled +LC_ P_ 1 0.00424379 8.68346e-06 ; scaled +LC AR 1 5.533711e-03 1.156812e-05 +LC_ AR 1 0.00391292 8.1799e-06 ; scaled +LC AR_ 1 0.00391292 8.1799e-06 ; scaled +LC_ AR_ 1 0.00276686 5.78406e-06 ; scaled +LC F 1 2.399456e-03 3.215332e-06 +LC_ F 1 0.00169667 2.27358e-06 ; scaled +LC F_ 1 0.00169667 2.27358e-06 ; scaled +LC_ F_ 1 0.00119973 1.60767e-06 ; scaled +LC CL 1 6.545370e-03 1.441775e-05 +LC_ CL 1 0.00462828 1.01949e-05 ; scaled +LC CL_ 1 0.00462828 1.01949e-05 ; scaled +LC_ CL_ 1 0.00327269 7.20887e-06 ; scaled +LC BR 1 2.400855e-03 2.983085e-05 +LC_ BR 1 0.00169766 2.10936e-05 ; scaled +LC BR_ 1 0.00169766 2.10936e-05 ; scaled +LC_ BR_ 1 0.00120043 1.49154e-05 ; scaled +LC NA+ 1 5.935018e-04 5.345370e-07 +LC_ NA+ 1 0.000419669 3.77975e-07 ; scaled +LC NA+_ 1 0.000419669 3.77975e-07 ; scaled +LC_ NA+_ 1 0.000296751 2.67268e-07 ; scaled +LC CL- 1 8.214922e-03 3.811801e-05 +LC_ CL- 1 0.00580883 2.69535e-05 ; scaled +LC CL-_ 1 0.00580883 2.69535e-05 ; scaled +LC_ CL-_ 1 0.00410746 1.9059e-05 ; scaled +LH1 O 1 3.019592e-03 3.000288e-06 +LH1_ O 1 0.00213517 2.12152e-06 ; scaled +LH1 O_ 1 0.00213517 2.12152e-06 ; scaled +LH1_ O_ 1 0.0015098 1.50014e-06 ; scaled +LH1 OM 1 3.019592e-03 3.000288e-06 +LH1_ OM 1 0.00213517 2.12152e-06 ; scaled +LH1 OM_ 1 0.00213517 2.12152e-06 ; scaled +LH1_ OM_ 1 0.0015098 1.50014e-06 ; scaled +LH1 OA 1 3.019592e-03 3.919781e-06 +LH1_ OA 1 0.00213517 2.7717e-06 ; scaled +LH1 OA_ 1 0.00213517 2.7717e-06 ; scaled +LH1_ OA_ 1 0.0015098 1.95989e-06 ; scaled +LH1 OW 1 3.248157e-03 5.379683e-06 +LH1_ OW 1 0.00229679 3.80401e-06 ; scaled +LH1 OW_ 1 0.00229679 3.80401e-06 ; scaled +LH1_ OW_ 1 0.00162408 2.68984e-06 ; scaled +LH1 N 1 3.133874e-03 4.533010e-06 +LH1_ N 1 0.00221598 3.20532e-06 ; scaled +LH1 N_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ N_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NT 1 3.133874e-03 4.533010e-06 +LH1_ NT 1 0.00221598 3.20532e-06 ; scaled +LH1 NT_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NT_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NL 1 3.133874e-03 4.533010e-06 +LH1_ NL 1 0.00221598 3.20532e-06 ; scaled +LH1 NL_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NL_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NR 1 3.133874e-03 4.533010e-06 +LH1_ NR 1 0.00221598 3.20532e-06 ; scaled +LH1 NR_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NR_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NZ 1 3.133874e-03 4.533010e-06 +LH1_ NZ 1 0.00221598 3.20532e-06 ; scaled +LH1 NZ_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NZ_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NE 1 3.133874e-03 4.533010e-06 +LH1_ NE 1 0.00221598 3.20532e-06 ; scaled +LH1 NE_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NE_ 1 0.00156694 2.26651e-06 ; scaled +LH1 C 1 3.071654e-03 6.400568e-06 +LH1_ C 1 0.00217199 4.52589e-06 ; scaled +LH1 C_ 1 0.00217199 4.52589e-06 ; scaled +LH1_ C_ 1 0.00153583 3.20028e-06 ; scaled +LH1 CH1 1 3.903375e-03 1.175238e-05 +LH1_ CH1 1 0.0027601 8.31019e-06 ; scaled +LH1 CH1_ 1 0.0027601 8.31019e-06 ; scaled +LH1_ CH1_ 1 0.00195169 5.87619e-06 ; scaled +LH1 CH2 1 5.351585e-03 1.768954e-05 +LH1_ CH2 1 0.00378414 1.25084e-05 ; scaled +LH1 CH2_ 1 0.00378414 1.25084e-05 ; scaled +LH1_ CH2_ 1 0.00267579 8.84477e-06 ; scaled +LH1 CH3 1 6.322350e-03 2.018775e-05 +LH1_ CH3 1 0.00447058 1.42749e-05 ; scaled +LH1 CH3_ 1 0.00447058 1.42749e-05 ; scaled +LH1_ CH3_ 1 0.00316118 1.00939e-05 ; scaled +LH1 CH4 1 7.288670e-03 2.042468e-05 +LH1_ CH4 1 0.00515387 1.44424e-05 ; scaled +LH1 CH4_ 1 0.00515387 1.44424e-05 ; scaled +LH1_ CH4_ 1 0.00364433 1.02123e-05 ; scaled +LH1 CR1 1 4.714144e-03 1.354677e-05 +LH1_ CR1 1 0.0033334 9.57901e-06 ; scaled +LH1 CR1_ 1 0.0033334 9.57901e-06 ; scaled +LH1_ CR1_ 1 0.00235707 6.77339e-06 ; scaled +LH1 HC 1 5.841095e-04 4.285628e-07 +LH1_ HC 1 0.000413028 3.0304e-07 ; scaled +LH1 HC_ 1 0.000413028 3.0304e-07 ; scaled +LH1_ HC_ 1 0.000292055 2.14281e-07 ; scaled +LH1 H 1 0.000000e+00 0.000000e+00 +LH1_ H 1 0 0 ; scaled +LH1 H_ 1 0 0 ; scaled +LH1_ H_ 1 0 0 ; scaled +LH1 DUM 1 0.000000e+00 0.000000e+00 +LH1_ DUM 1 0 0 ; scaled +LH1 DUM_ 1 0 0 ; scaled +LH1_ DUM_ 1 0 0 ; scaled +LH1 S 1 6.343937e-03 1.259905e-05 +LH1_ S 1 0.00448584 8.90887e-06 ; scaled +LH1 S_ 1 0.00448584 8.90887e-06 ; scaled +LH1_ S_ 1 0.00317197 6.29952e-06 ; scaled +LH1 CU1+ 1 1.298374e-03 2.494375e-07 +LH1_ CU1+ 1 0.000918089 1.76379e-07 ; scaled +LH1 CU1+_ 1 0.000918089 1.76379e-07 ; scaled +LH1_ CU1+_ 1 0.000649187 1.24719e-07 ; scaled +LH1 CU2+ 1 1.298374e-03 2.494375e-07 +LH1_ CU2+ 1 0.000918089 1.76379e-07 ; scaled +LH1 CU2+_ 1 0.000918089 1.76379e-07 ; scaled +LH1_ CU2+_ 1 0.000649187 1.24719e-07 ; scaled +LH1 FE 1 0.000000e+00 0.000000e+00 +LH1_ FE 1 0 0 ; scaled +LH1 FE_ 1 0 0 ; scaled +LH1_ FE_ 1 0 0 ; scaled +LH1 ZN2+ 1 1.298374e-03 3.385298e-07 +LH1_ ZN2+ 1 0.000918089 2.39377e-07 ; scaled +LH1 ZN2+_ 1 0.000918089 2.39377e-07 ; scaled +LH1_ ZN2+_ 1 0.000649187 1.69265e-07 ; scaled +LH1 MG2+ 1 5.130005e-04 2.034105e-07 +LH1_ MG2+ 1 0.000362746 1.43833e-07 ; scaled +LH1 MG2+_ 1 0.000362746 1.43833e-07 ; scaled +LH1_ MG2+_ 1 0.0002565 1.01705e-07 ; scaled +LH1 CA2+ 1 2.012638e-03 2.458836e-06 +LH1_ CA2+ 1 0.00142315 1.73866e-06 ; scaled +LH1 CA2+_ 1 0.00142315 1.73866e-06 ; scaled +LH1_ CA2+_ 1 0.00100632 1.22942e-06 ; scaled +LH1 P 1 7.707705e-03 1.641430e-05 +LH1_ P 1 0.00545017 1.16067e-05 ; scaled +LH1 P_ 1 0.00545017 1.16067e-05 ; scaled +LH1_ P_ 1 0.00385385 8.20715e-06 ; scaled +LH1 AR 1 5.025246e-03 1.093358e-05 +LH1_ AR 1 0.00355339 7.73121e-06 ; scaled +LH1 AR_ 1 0.00355339 7.73121e-06 ; scaled +LH1_ AR_ 1 0.00251262 5.46679e-06 ; scaled +LH1 F 1 2.178982e-03 3.038963e-06 +LH1_ F 1 0.00154077 2.14887e-06 ; scaled +LH1 F_ 1 0.00154077 2.14887e-06 ; scaled +LH1_ F_ 1 0.00108949 1.51948e-06 ; scaled +LH1 CL 1 5.943949e-03 1.362690e-05 +LH1_ CL 1 0.00420301 9.63567e-06 ; scaled +LH1 CL_ 1 0.00420301 9.63567e-06 ; scaled +LH1_ CL_ 1 0.00297197 6.81345e-06 ; scaled +LH1 BR 1 2.180252e-03 2.819455e-05 +LH1_ BR 1 0.00154167 1.99366e-05 ; scaled +LH1 BR_ 1 0.00154167 1.99366e-05 ; scaled +LH1_ BR_ 1 0.00109013 1.40973e-05 ; scaled +LH1 NA+ 1 5.389680e-04 5.052163e-07 +LH1_ NA+ 1 0.000381108 3.57242e-07 ; scaled +LH1 NA+_ 1 0.000381108 3.57242e-07 ; scaled +LH1_ NA+_ 1 0.000269484 2.52608e-07 ; scaled +LH1 CL- 1 7.460094e-03 3.602715e-05 +LH1_ CL- 1 0.00527508 2.5475e-05 ; scaled +LH1 CL-_ 1 0.00527508 2.5475e-05 ; scaled +LH1_ CL-_ 1 0.00373005 1.80136e-05 ; scaled +LH2 O 1 3.979723e-03 4.290836e-06 +LH2_ O 1 0.00281409 3.03408e-06 ; scaled +LH2 O_ 1 0.00281409 3.03408e-06 ; scaled +LH2_ O_ 1 0.00198986 2.14542e-06 ; scaled +LH2 OM 1 3.979723e-03 4.290836e-06 +LH2_ OM 1 0.00281409 3.03408e-06 ; scaled +LH2 OM_ 1 0.00281409 3.03408e-06 ; scaled +LH2_ OM_ 1 0.00198986 2.14542e-06 ; scaled +LH2 OA 1 3.979723e-03 5.605842e-06 +LH2_ OA 1 0.00281409 3.96393e-06 ; scaled +LH2 OA_ 1 0.00281409 3.96393e-06 ; scaled +LH2_ OA_ 1 0.00198986 2.80292e-06 ; scaled +LH2 OW 1 4.280964e-03 7.693708e-06 +LH2_ OW 1 0.0030271 5.44027e-06 ; scaled +LH2 OW_ 1 0.0030271 5.44027e-06 ; scaled +LH2_ OW_ 1 0.00214048 3.84685e-06 ; scaled +LH2 N 1 4.130344e-03 6.482845e-06 +LH2_ N 1 0.00292059 4.58406e-06 ; scaled +LH2 N_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ N_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NT 1 4.130344e-03 6.482845e-06 +LH2_ NT 1 0.00292059 4.58406e-06 ; scaled +LH2 NT_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NT_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NL 1 4.130344e-03 6.482845e-06 +LH2_ NL 1 0.00292059 4.58406e-06 ; scaled +LH2 NL_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NL_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NR 1 4.130344e-03 6.482845e-06 +LH2_ NR 1 0.00292059 4.58406e-06 ; scaled +LH2 NR_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NR_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NZ 1 4.130344e-03 6.482845e-06 +LH2_ NZ 1 0.00292059 4.58406e-06 ; scaled +LH2 NZ_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NZ_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NE 1 4.130344e-03 6.482845e-06 +LH2_ NE 1 0.00292059 4.58406e-06 ; scaled +LH2 NE_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NE_ 1 0.00206517 3.24142e-06 ; scaled +LH2 C 1 4.048340e-03 9.153718e-06 +LH2_ C 1 0.00286261 6.47266e-06 ; scaled +LH2 C_ 1 0.00286261 6.47266e-06 ; scaled +LH2_ C_ 1 0.00202417 4.57686e-06 ; scaled +LH2 CH1 1 5.144521e-03 1.680756e-05 +LH2_ CH1 1 0.00363773 1.18847e-05 ; scaled +LH2 CH1_ 1 0.00363773 1.18847e-05 ; scaled +LH2_ CH1_ 1 0.00257226 8.40378e-06 ; scaled +LH2 CH2 1 7.053215e-03 2.529854e-05 +LH2_ CH2 1 0.00498738 1.78888e-05 ; scaled +LH2 CH2_ 1 0.00498738 1.78888e-05 ; scaled +LH2_ CH2_ 1 0.00352661 1.26493e-05 ; scaled +LH2 CH3 1 8.332650e-03 2.887133e-05 +LH2_ CH3 1 0.00589207 2.04151e-05 ; scaled +LH2 CH3_ 1 0.00589207 2.04151e-05 ; scaled +LH2_ CH3_ 1 0.00416633 1.44357e-05 ; scaled +LH2 CH4 1 9.606229e-03 2.921018e-05 +LH2_ CH4 1 0.00679263 2.06547e-05 ; scaled +LH2 CH4_ 1 0.00679263 2.06547e-05 ; scaled +LH2_ CH4_ 1 0.00480311 1.46051e-05 ; scaled +LH2 CR1 1 6.213088e-03 1.937379e-05 +LH2_ CR1 1 0.00439332 1.36993e-05 ; scaled +LH2 CR1_ 1 0.00439332 1.36993e-05 ; scaled +LH2_ CR1_ 1 0.00310654 9.6869e-06 ; scaled +LH2 HC 1 7.698372e-04 6.129055e-07 +LH2_ HC 1 0.000544357 4.3339e-07 ; scaled +LH2 HC_ 1 0.000544357 4.3339e-07 ; scaled +LH2_ HC_ 1 0.000384919 3.06453e-07 ; scaled +LH2 H 1 0.000000e+00 0.000000e+00 +LH2_ H 1 0 0 ; scaled +LH2 H_ 1 0 0 ; scaled +LH2_ H_ 1 0 0 ; scaled +LH2 DUM 1 0.000000e+00 0.000000e+00 +LH2_ DUM 1 0 0 ; scaled +LH2 DUM_ 1 0 0 ; scaled +LH2_ DUM_ 1 0 0 ; scaled +LH2 S 1 8.361101e-03 1.801842e-05 +LH2_ S 1 0.00591219 1.27409e-05 ; scaled +LH2 S_ 1 0.00591219 1.27409e-05 ; scaled +LH2_ S_ 1 0.00418055 9.00921e-06 ; scaled +LH2 CU1+ 1 1.711214e-03 3.567309e-07 +LH2_ CU1+ 1 0.00121001 2.52247e-07 ; scaled +LH2 CU1+_ 1 0.00121001 2.52247e-07 ; scaled +LH2_ CU1+_ 1 0.000855607 1.78365e-07 ; scaled +LH2 CU2+ 1 1.711214e-03 3.567309e-07 +LH2_ CU2+ 1 0.00121001 2.52247e-07 ; scaled +LH2 CU2+_ 1 0.00121001 2.52247e-07 ; scaled +LH2_ CU2+_ 1 0.000855607 1.78365e-07 ; scaled +LH2 FE 1 0.000000e+00 0.000000e+00 +LH2_ FE 1 0 0 ; scaled +LH2 FE_ 1 0 0 ; scaled +LH2_ FE_ 1 0 0 ; scaled +LH2 ZN2+ 1 1.711214e-03 4.841455e-07 +LH2_ ZN2+ 1 0.00121001 3.42343e-07 ; scaled +LH2 ZN2+_ 1 0.00121001 3.42343e-07 ; scaled +LH2_ ZN2+_ 1 0.000855607 2.42073e-07 ; scaled +LH2 MG2+ 1 6.761179e-04 2.909059e-07 +LH2_ MG2+ 1 0.000478088 2.05702e-07 ; scaled +LH2 MG2+_ 1 0.000478088 2.05702e-07 ; scaled +LH2_ MG2+_ 1 0.000338059 1.45453e-07 ; scaled +LH2 CA2+ 1 2.652591e-03 3.516483e-06 +LH2_ CA2+ 1 0.00187567 2.48653e-06 ; scaled +LH2 CA2+_ 1 0.00187567 2.48653e-06 ; scaled +LH2_ CA2+_ 1 0.0013263 1.75824e-06 ; scaled +LH2 P 1 1.015850e-02 2.347478e-05 +LH2_ P 1 0.00718314 1.65992e-05 ; scaled +LH2 P_ 1 0.00718314 1.65992e-05 ; scaled +LH2_ P_ 1 0.00507925 1.17374e-05 ; scaled +LH2 AR 1 6.623110e-03 1.563656e-05 +LH2_ AR 1 0.00468325 1.10567e-05 ; scaled +LH2 AR_ 1 0.00468325 1.10567e-05 ; scaled +LH2_ AR_ 1 0.00331155 7.81828e-06 ; scaled +LH2 F 1 2.871827e-03 4.346147e-06 +LH2_ F 1 0.00203069 3.07319e-06 ; scaled +LH2 F_ 1 0.00203069 3.07319e-06 ; scaled +LH2_ F_ 1 0.00143591 2.17307e-06 ; scaled +LH2 CL 1 7.833931e-03 1.948840e-05 +LH2_ CL 1 0.00553943 1.37804e-05 ; scaled +LH2 CL_ 1 0.00553943 1.37804e-05 ; scaled +LH2_ CL_ 1 0.00391697 9.7442e-06 ; scaled +LH2 BR 1 2.873501e-03 4.032220e-05 +LH2_ BR 1 0.00203187 2.85121e-05 ; scaled +LH2 BR_ 1 0.00203187 2.85121e-05 ; scaled +LH2_ BR_ 1 0.00143675 2.01611e-05 ; scaled +LH2 NA+ 1 7.103421e-04 7.225308e-07 +LH2_ NA+ 1 0.000502288 5.10906e-07 ; scaled +LH2 NA+_ 1 0.000502288 5.10906e-07 ; scaled +LH2_ NA+_ 1 0.000355171 3.61265e-07 ; scaled +LH2 CL- 1 9.832160e-03 5.152392e-05 +LH2_ CL- 1 0.00695239 3.64329e-05 ; scaled +LH2 CL-_ 1 0.00695239 3.64329e-05 ; scaled +LH2_ CL-_ 1 0.00491608 2.5762e-05 ; scaled +LP O 1 4.551867e-03 5.632869e-06 +LP_ O 1 0.00321866 3.98304e-06 ; scaled +LP O_ 1 0.00321866 3.98304e-06 ; scaled +LP_ O_ 1 0.00227593 2.81643e-06 ; scaled +LP OM 1 4.551867e-03 1.536146e-05 +LP_ OM 1 0.00321866 1.08622e-05 ; scaled +LP OM_ 1 0.00321866 1.08622e-05 ; scaled +LP_ OM_ 1 0.00227593 7.68073e-06 ; scaled +LP OA 1 4.551867e-03 6.143583e-06 +LP_ OA 1 0.00321866 4.34417e-06 ; scaled +LP OA_ 1 0.00321866 4.34417e-06 ; scaled +LP_ OA_ 1 0.00227593 3.07179e-06 ; scaled +LP OW 1 4.896415e-03 8.126353e-06 +LP_ OW 1 0.00346229 5.7462e-06 ; scaled +LP OW_ 1 0.00346229 5.7462e-06 ; scaled +LP_ OW_ 1 0.00244821 4.06318e-06 ; scaled +LP N 1 4.724141e-03 6.514101e-06 +LP_ N 1 0.00334047 4.60616e-06 ; scaled +LP N_ 1 0.00334047 4.60616e-06 ; scaled +LP_ N_ 1 0.00236207 3.25705e-06 ; scaled +LP NT 1 4.724141e-03 6.514101e-06 +LP_ NT 1 0.00334047 4.60616e-06 ; scaled +LP NT_ 1 0.00334047 4.60616e-06 ; scaled +LP_ NT_ 1 0.00236207 3.25705e-06 ; scaled +LP NL 1 4.724141e-03 6.514101e-06 +LP_ NL 1 0.00334047 4.60616e-06 ; scaled +LP NL_ 1 0.00334047 4.60616e-06 ; scaled +LP_ NL_ 1 0.00236207 3.25705e-06 ; scaled +LP NR 1 4.724141e-03 9.217878e-06 +LP_ NR 1 0.00334047 6.51802e-06 ; scaled +LP NR_ 1 0.00334047 6.51802e-06 ; scaled +LP_ NR_ 1 0.00236207 4.60894e-06 ; scaled +LP NZ 1 4.724141e-03 6.514101e-06 +LP_ NZ 1 0.00334047 4.60616e-06 ; scaled +LP NZ_ 1 0.00334047 4.60616e-06 ; scaled +LP_ NZ_ 1 0.00236207 3.25705e-06 ; scaled +LP NE 1 4.724141e-03 6.514101e-06 +LP_ NE 1 0.00334047 4.60616e-06 ; scaled +LP NE_ 1 0.00334047 4.60616e-06 ; scaled +LP_ NE_ 1 0.00236207 3.25705e-06 ; scaled +LP C 1 4.630347e-03 9.197850e-06 +LP_ C 1 0.00327415 6.50386e-06 ; scaled +LP C_ 1 0.00327415 6.50386e-06 ; scaled +LP_ C_ 1 0.00231517 4.59893e-06 ; scaled +LP CH1 1 5.884121e-03 1.688859e-05 +LP_ CH1 1 0.0041607 1.1942e-05 ; scaled +LP CH1_ 1 0.0041607 1.1942e-05 ; scaled +LP_ CH1_ 1 0.00294206 8.44429e-06 ; scaled +LP CH2 1 8.067218e-03 2.542051e-05 +LP_ CH2 1 0.00570438 1.7975e-05 ; scaled +LP CH2_ 1 0.00570438 1.7975e-05 ; scaled +LP_ CH2_ 1 0.00403361 1.27103e-05 ; scaled +LP CH3 1 9.530591e-03 2.901053e-05 +LP_ CH3 1 0.00673915 2.05135e-05 ; scaled +LP CH3_ 1 0.00673915 2.05135e-05 ; scaled +LP_ CH3_ 1 0.0047653 1.45053e-05 ; scaled +LP CH4 1 1.098727e-02 2.935100e-05 +LP_ CH4 1 0.00776917 2.07543e-05 ; scaled +LP CH4_ 1 0.00776917 2.07543e-05 ; scaled +LP_ CH4_ 1 0.00549364 1.46755e-05 ; scaled +LP CR1 1 7.106310e-03 1.946720e-05 +LP_ CR1 1 0.00502492 1.37654e-05 ; scaled +LP CR1_ 1 0.00502492 1.37654e-05 ; scaled +LP_ CR1_ 1 0.00355316 9.7336e-06 ; scaled +LP HC 1 8.805126e-04 6.158604e-07 +LP_ HC 1 0.000622616 4.35479e-07 ; scaled +LP HC_ 1 0.000622616 4.35479e-07 ; scaled +LP_ HC_ 1 0.000440256 3.0793e-07 ; scaled +LP H 1 0.000000e+00 0.000000e+00 +LP_ H 1 0 0 ; scaled +LP H_ 1 0 0 ; scaled +LP_ H_ 1 0 0 ; scaled +LP DUM 1 0.000000e+00 0.000000e+00 +LP_ DUM 1 0 0 ; scaled +LP DUM_ 1 0 0 ; scaled +LP_ DUM_ 1 0 0 ; scaled +LP S 1 9.563131e-03 1.810529e-05 +LP_ S 1 0.00676215 1.28024e-05 ; scaled +LP S_ 1 0.00676215 1.28024e-05 ; scaled +LP_ S_ 1 0.00478157 9.05265e-06 ; scaled +LP CU1+ 1 1.957226e-03 3.584508e-07 +LP_ CU1+ 1 0.00138397 2.53463e-07 ; scaled +LP CU1+_ 1 0.00138397 2.53463e-07 ; scaled +LP_ CU1+_ 1 0.000978613 1.79225e-07 ; scaled +LP CU2+ 1 1.957226e-03 3.584508e-07 +LP_ CU2+ 1 0.00138397 2.53463e-07 ; scaled +LP CU2+_ 1 0.00138397 2.53463e-07 ; scaled +LP_ CU2+_ 1 0.000978613 1.79225e-07 ; scaled +LP FE 1 0.000000e+00 0.000000e+00 +LP_ FE 1 0 0 ; scaled +LP FE_ 1 0 0 ; scaled +LP_ FE_ 1 0 0 ; scaled +LP ZN2+ 1 1.957226e-03 4.864797e-07 +LP_ ZN2+ 1 0.00138397 3.43993e-07 ; scaled +LP ZN2+_ 1 0.00138397 3.43993e-07 ; scaled +LP_ ZN2+_ 1 0.000978613 2.4324e-07 ; scaled +LP MG2+ 1 7.733197e-04 2.923084e-07 +LP_ MG2+ 1 0.00054682 2.06693e-07 ; scaled +LP MG2+_ 1 0.00054682 2.06693e-07 ; scaled +LP_ MG2+_ 1 0.00038666 1.46154e-07 ; scaled +LP CA2+ 1 3.033940e-03 3.533436e-06 +LP_ CA2+ 1 0.00214532 2.49852e-06 ; scaled +LP CA2+_ 1 0.00214532 2.49852e-06 ; scaled +LP_ CA2+_ 1 0.00151697 1.76672e-06 ; scaled +LP P 1 1.161894e-02 2.358795e-05 +LP_ P 1 0.00821583 1.66792e-05 ; scaled +LP P_ 1 0.00821583 1.66792e-05 ; scaled +LP_ P_ 1 0.00580947 1.1794e-05 ; scaled +LP AR 1 7.575279e-03 1.571195e-05 +LP_ AR 1 0.00535653 1.111e-05 ; scaled +LP AR_ 1 0.00535653 1.111e-05 ; scaled +LP_ AR_ 1 0.00378764 7.85598e-06 ; scaled +LP F 1 3.284695e-03 6.143583e-06 +LP_ F 1 0.00232263 4.34417e-06 ; scaled +LP F_ 1 0.00232263 4.34417e-06 ; scaled +LP_ F_ 1 0.00164235 3.07179e-06 ; scaled +LP CL 1 8.960173e-03 1.958236e-05 +LP_ CL 1 0.0063358 1.38468e-05 ; scaled +LP CL_ 1 0.0063358 1.38468e-05 ; scaled +LP_ CL_ 1 0.00448009 9.79118e-06 ; scaled +LP BR 1 3.286609e-03 4.051660e-05 +LP_ BR 1 0.00232398 2.86496e-05 ; scaled +LP BR_ 1 0.00232398 2.86496e-05 ; scaled +LP_ BR_ 1 0.0016433 2.02583e-05 ; scaled +LP NA+ 1 8.124642e-04 7.260143e-07 +LP_ NA+ 1 0.000574499 5.1337e-07 ; scaled +LP NA+_ 1 0.000574499 5.1337e-07 ; scaled +LP_ NA+_ 1 0.000406232 3.63007e-07 ; scaled +LP CL- 1 1.124568e-02 5.177233e-05 +LP_ CL- 1 0.0079519 3.66086e-05 ; scaled +LP CL-_ 1 0.0079519 3.66086e-05 ; scaled +LP_ CL-_ 1 0.00562284 2.58862e-05 ; scaled +LOS O 1 2.407776e-03 1.537591e-06 +LOS_ O 1 0.00170255 1.08724e-06 ; scaled +LOS O_ 1 0.00170255 1.08724e-06 ; scaled +LOS_ O_ 1 0.00120389 7.68796e-07 ; scaled +LOS OM 1 2.407776e-03 2.516183e-06 +LOS_ OM 1 0.00170255 1.77921e-06 ; scaled +LOS OM_ 1 0.00170255 1.77921e-06 ; scaled +LOS_ OM_ 1 0.00120389 1.25809e-06 ; scaled +LOS OA 1 2.407776e-03 1.677000e-06 +LOS_ OA 1 0.00170255 1.18582e-06 ; scaled +LOS OA_ 1 0.00170255 1.18582e-06 ; scaled +LOS_ OA_ 1 0.00120389 8.385e-07 ; scaled +LOS OW 1 2.590030e-03 2.218232e-06 +LOS_ OW 1 0.00183143 1.56853e-06 ; scaled +LOS OW_ 1 0.00183143 1.56853e-06 ; scaled +LOS_ OW_ 1 0.00129502 1.10912e-06 ; scaled +LOS N 1 2.498903e-03 2.655591e-06 +LOS_ N 1 0.00176699 1.87779e-06 ; scaled +LOS N_ 1 0.00176699 1.87779e-06 ; scaled +LOS_ N_ 1 0.00124945 1.3278e-06 ; scaled +LOS NT 1 2.498903e-03 3.075183e-06 +LOS_ NT 1 0.00176699 2.17448e-06 ; scaled +LOS NT_ 1 0.00176699 2.17448e-06 ; scaled +LOS_ NT_ 1 0.00124945 1.53759e-06 ; scaled +LOS NL 1 2.498903e-03 4.193183e-06 +LOS_ NL 1 0.00176699 2.96503e-06 ; scaled +LOS NL_ 1 0.00176699 2.96503e-06 ; scaled +LOS_ NL_ 1 0.00124945 2.09659e-06 ; scaled +LOS NR 1 2.498903e-03 2.516183e-06 +LOS_ NR 1 0.00176699 1.77921e-06 ; scaled +LOS NR_ 1 0.00176699 1.77921e-06 ; scaled +LOS_ NR_ 1 0.00124945 1.25809e-06 ; scaled +LOS NZ 1 2.498903e-03 2.935775e-06 +LOS_ NZ 1 0.00176699 2.07591e-06 ; scaled +LOS NZ_ 1 0.00176699 2.07591e-06 ; scaled +LOS_ NZ_ 1 0.00124945 1.46789e-06 ; scaled +LOS NE 1 2.498903e-03 2.711628e-06 +LOS_ NE 1 0.00176699 1.91741e-06 ; scaled +LOS NE_ 1 0.00176699 1.91741e-06 ; scaled +LOS_ NE_ 1 0.00124945 1.35581e-06 ; scaled +LOS C 1 2.449290e-03 2.510716e-06 +LOS_ C 1 0.00173191 1.77534e-06 ; scaled +LOS C_ 1 0.00173191 1.77534e-06 ; scaled +LOS_ C_ 1 0.00122464 1.25536e-06 ; scaled +LOS CH1 1 3.112491e-03 4.610041e-06 +LOS_ CH1 1 0.00220086 3.25979e-06 ; scaled +LOS CH1_ 1 0.00220086 3.25979e-06 ; scaled +LOS_ CH1_ 1 0.00155625 2.30502e-06 ; scaled +LOS CH2 1 4.267272e-03 6.938979e-06 +LOS_ CH2 1 0.00301742 4.9066e-06 ; scaled +LOS CH2_ 1 0.00301742 4.9066e-06 ; scaled +LOS_ CH2_ 1 0.00213364 3.46949e-06 ; scaled +LOS CH3 1 5.041345e-03 7.918938e-06 +LOS_ CH3 1 0.00356477 5.59953e-06 ; scaled +LOS CH3_ 1 0.00356477 5.59953e-06 ; scaled +LOS_ CH3_ 1 0.00252067 3.95947e-06 ; scaled +LOS CH4 1 5.811874e-03 8.011877e-06 +LOS_ CH4 1 0.00410962 5.66525e-06 ; scaled +LOS CH4_ 1 0.00410962 5.66525e-06 ; scaled +LOS_ CH4_ 1 0.00290594 4.00594e-06 ; scaled +LOS CR1 1 3.758986e-03 5.313917e-06 +LOS_ CR1 1 0.002658 3.75751e-06 ; scaled +LOS CR1_ 1 0.002658 3.75751e-06 ; scaled +LOS_ CR1_ 1 0.00187949 2.65696e-06 ; scaled +LOS HC 1 4.657599e-04 1.681100e-07 +LOS_ HC 1 0.000329342 1.18872e-07 ; scaled +LOS HC_ 1 0.000329342 1.18872e-07 ; scaled +LOS_ HC_ 1 0.00023288 8.4055e-08 ; scaled +LOS H 1 0.000000e+00 0.000000e+00 +LOS_ H 1 0 0 ; scaled +LOS H_ 1 0 0 ; scaled +LOS_ H_ 1 0 0 ; scaled +LOS DUM 1 0.000000e+00 0.000000e+00 +LOS_ DUM 1 0 0 ; scaled +LOS DUM_ 1 0 0 ; scaled +LOS_ DUM_ 1 0 0 ; scaled +LOS S 1 5.058558e-03 4.942161e-06 +LOS_ S 1 0.00357694 3.49464e-06 ; scaled +LOS S_ 1 0.00357694 3.49464e-06 ; scaled +LOS_ S_ 1 0.00252928 2.47108e-06 ; scaled +LOS CU1+ 1 1.035303e-03 3.075183e-07 +LOS_ CU1+ 1 0.00073207 2.17448e-07 ; scaled +LOS CU1+_ 1 0.00073207 2.17448e-07 ; scaled +LOS_ CU1+_ 1 0.000517652 1.53759e-07 ; scaled +LOS CU2+ 1 1.035303e-03 5.591366e-07 +LOS_ CU2+ 1 0.00073207 3.95369e-07 ; scaled +LOS CU2+_ 1 0.00073207 3.95369e-07 ; scaled +LOS_ CU2+_ 1 0.000517652 2.79568e-07 ; scaled +LOS FE 1 0.000000e+00 0.000000e+00 +LOS_ FE 1 0 0 ; scaled +LOS FE_ 1 0 0 ; scaled +LOS_ FE_ 1 0 0 ; scaled +LOS ZN2+ 1 1.035303e-03 1.327932e-07 +LOS_ ZN2+ 1 0.00073207 9.3899e-08 ; scaled +LOS ZN2+_ 1 0.00073207 9.3899e-08 ; scaled +LOS_ ZN2+_ 1 0.000517652 6.63966e-08 ; scaled +LOS MG2+ 1 4.090587e-04 7.979074e-08 +LOS_ MG2+ 1 0.000289248 5.64206e-08 ; scaled +LOS MG2+_ 1 0.000289248 5.64206e-08 ; scaled +LOS_ MG2+_ 1 0.000204529 3.98954e-08 ; scaled +LOS CA2+ 1 1.604847e-03 9.645141e-07 +LOS_ CA2+ 1 0.0011348 6.82014e-07 ; scaled +LOS CA2+_ 1 0.0011348 6.82014e-07 ; scaled +LOS_ CA2+_ 1 0.000802423 4.82257e-07 ; scaled +LOS P 1 6.146006e-03 6.438750e-06 +LOS_ P 1 0.00434588 4.55288e-06 ; scaled +LOS P_ 1 0.00434588 4.55288e-06 ; scaled +LOS_ P_ 1 0.003073 3.21937e-06 ; scaled +LOS AR 1 4.007054e-03 4.288855e-06 +LOS_ AR 1 0.00283342 3.03268e-06 ; scaled +LOS AR_ 1 0.00283342 3.03268e-06 ; scaled +LOS_ AR_ 1 0.00200353 2.14443e-06 ; scaled +LOS F 1 1.737487e-03 1.677000e-06 +LOS_ F 1 0.00122859 1.18582e-06 ; scaled +LOS F_ 1 0.00122859 1.18582e-06 ; scaled +LOS_ F_ 1 0.000868744 8.385e-07 ; scaled +LOS CL 1 4.739614e-03 5.345352e-06 +LOS_ CL 1 0.00335141 3.77973e-06 ; scaled +LOS CL_ 1 0.00335141 3.77973e-06 ; scaled +LOS_ CL_ 1 0.00236981 2.67268e-06 ; scaled +LOS BR 1 1.738500e-03 1.105972e-05 +LOS_ BR 1 0.00122931 7.8204e-06 ; scaled +LOS BR_ 1 0.00122931 7.8204e-06 ; scaled +LOS_ BR_ 1 0.00086925 5.52986e-06 ; scaled +LOS NA+ 1 4.297648e-04 1.981785e-07 +LOS_ NA+ 1 0.00030389 1.40133e-07 ; scaled +LOS NA+_ 1 0.00030389 1.40133e-07 ; scaled +LOS_ NA+_ 1 0.000214882 9.90893e-08 ; scaled +LOS CL- 1 5.948565e-03 1.413217e-05 +LOS_ CL- 1 0.00420627 9.99295e-06 ; scaled +LOS CL-_ 1 0.00420627 9.99295e-06 ; scaled +LOS_ CL-_ 1 0.00297428 7.06608e-06 ; scaled +LP2 O 1 3.645095e-03 4.098149e-06 +LP2_ O 1 0.00257747 2.89783e-06 ; scaled +LP2 O_ 1 0.00257747 2.89783e-06 ; scaled +LP2_ O_ 1 0.00182255 2.04907e-06 ; scaled +LP2 OM 1 3.645095e-03 4.098149e-06 +LP2_ OM 1 0.00257747 2.89783e-06 ; scaled +LP2 OM_ 1 0.00257747 2.89783e-06 ; scaled +LP2_ OM_ 1 0.00182255 2.04907e-06 ; scaled +LP2 OA 1 3.645095e-03 5.354102e-06 +LP2_ OA 1 0.00257747 3.78592e-06 ; scaled +LP2 OA_ 1 0.00257747 3.78592e-06 ; scaled +LP2_ OA_ 1 0.00182255 2.67705e-06 ; scaled +LP2 OW 1 3.921006e-03 7.348207e-06 +LP2_ OW 1 0.00277257 5.19597e-06 ; scaled +LP2 OW_ 1 0.00277257 5.19597e-06 ; scaled +LP2_ OW_ 1 0.0019605 3.6741e-06 ; scaled +LP2 N 1 3.783050e-03 6.191722e-06 +LP2_ N 1 0.00267502 4.37821e-06 ; scaled +LP2 N_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ N_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NT 1 3.783050e-03 6.191722e-06 +LP2_ NT 1 0.00267502 4.37821e-06 ; scaled +LP2 NT_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NT_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NL 1 3.783050e-03 6.191722e-06 +LP2_ NL 1 0.00267502 4.37821e-06 ; scaled +LP2 NL_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NL_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NR 1 3.783050e-03 6.191722e-06 +LP2_ NR 1 0.00267502 4.37821e-06 ; scaled +LP2 NR_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NR_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NZ 1 3.783050e-03 6.191722e-06 +LP2_ NZ 1 0.00267502 4.37821e-06 ; scaled +LP2 NZ_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NZ_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NE 1 3.783050e-03 6.191722e-06 +LP2_ NE 1 0.00267502 4.37821e-06 ; scaled +LP2 NE_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NE_ 1 0.00189153 3.09586e-06 ; scaled +LP2 C 1 3.707941e-03 8.742653e-06 +LP2_ C 1 0.00262191 6.18199e-06 ; scaled +LP2 C_ 1 0.00262191 6.18199e-06 ; scaled +LP2_ C_ 1 0.00185397 4.37133e-06 ; scaled +LP2 CH1 1 4.711952e-03 1.605279e-05 +LP2_ CH1 1 0.00333185 1.1351e-05 ; scaled +LP2 CH1_ 1 0.00333185 1.1351e-05 ; scaled +LP2_ CH1_ 1 0.00235598 8.02639e-06 ; scaled +LP2 CH2 1 6.460156e-03 2.416247e-05 +LP2_ CH2 1 0.00456802 1.70854e-05 ; scaled +LP2 CH2_ 1 0.00456802 1.70854e-05 ; scaled +LP2_ CH2_ 1 0.00323008 1.20812e-05 ; scaled +LP2 CH3 1 7.632012e-03 2.757482e-05 +LP2_ CH3 1 0.00539665 1.94983e-05 ; scaled +LP2 CH3_ 1 0.00539665 1.94983e-05 ; scaled +LP2_ CH3_ 1 0.00381601 1.37874e-05 ; scaled +LP2 CH4 1 8.798504e-03 2.789844e-05 +LP2_ CH4 1 0.00622148 1.97272e-05 ; scaled +LP2 CH4_ 1 0.00622148 1.97272e-05 ; scaled +LP2_ CH4_ 1 0.00439925 1.39492e-05 ; scaled +LP2 CR1 1 5.690670e-03 1.850378e-05 +LP2_ CR1 1 0.00402391 1.30841e-05 ; scaled +LP2 CR1_ 1 0.00402391 1.30841e-05 ; scaled +LP2_ CR1_ 1 0.00284534 9.25189e-06 ; scaled +LP2 HC 1 7.051066e-04 5.853818e-07 +LP2_ HC 1 0.000498586 4.13927e-07 ; scaled +LP2 HC_ 1 0.000498586 4.13927e-07 ; scaled +LP2_ HC_ 1 0.000352553 2.92691e-07 ; scaled +LP2 H 1 0.000000e+00 0.000000e+00 +LP2_ H 1 0 0 ; scaled +LP2 H_ 1 0 0 ; scaled +LP2_ H_ 1 0 0 ; scaled +LP2 DUM 1 0.000000e+00 0.000000e+00 +LP2_ DUM 1 0 0 ; scaled +LP2 DUM_ 1 0 0 ; scaled +LP2_ DUM_ 1 0 0 ; scaled +LP2 S 1 7.658070e-03 1.720927e-05 +LP2_ S 1 0.00541507 1.21688e-05 ; scaled +LP2 S_ 1 0.00541507 1.21688e-05 ; scaled +LP2_ S_ 1 0.00382904 8.60463e-06 ; scaled +LP2 CU1+ 1 1.567329e-03 3.407113e-07 +LP2_ CU1+ 1 0.00110827 2.40919e-07 ; scaled +LP2 CU1+_ 1 0.00110827 2.40919e-07 ; scaled +LP2_ CU1+_ 1 0.000783664 1.70356e-07 ; scaled +LP2 CU2+ 1 1.567329e-03 3.407113e-07 +LP2_ CU2+ 1 0.00110827 2.40919e-07 ; scaled +LP2 CU2+_ 1 0.00110827 2.40919e-07 ; scaled +LP2_ CU2+_ 1 0.000783664 1.70356e-07 ; scaled +LP2 FE 1 0.000000e+00 0.000000e+00 +LP2_ FE 1 0 0 ; scaled +LP2 FE_ 1 0 0 ; scaled +LP2_ FE_ 1 0 0 ; scaled +LP2 ZN2+ 1 1.567329e-03 4.624040e-07 +LP2_ ZN2+ 1 0.00110827 3.26969e-07 ; scaled +LP2 ZN2+_ 1 0.00110827 3.26969e-07 ; scaled +LP2_ ZN2+_ 1 0.000783664 2.31202e-07 ; scaled +LP2 MG2+ 1 6.192675e-04 2.778422e-07 +LP2_ MG2+ 1 0.000437888 1.96464e-07 ; scaled +LP2 MG2+_ 1 0.000437888 1.96464e-07 ; scaled +LP2_ MG2+_ 1 0.000309634 1.38921e-07 ; scaled +LP2 CA2+ 1 2.429552e-03 3.358569e-06 +LP2_ CA2+ 1 0.00171795 2.37487e-06 ; scaled +LP2 CA2+_ 1 0.00171795 2.37487e-06 ; scaled +LP2_ CA2+_ 1 0.00121478 1.67928e-06 ; scaled +LP2 P 1 9.304341e-03 2.242060e-05 +LP2_ P 1 0.00657916 1.58538e-05 ; scaled +LP2 P_ 1 0.00657916 1.58538e-05 ; scaled +LP2_ P_ 1 0.00465217 1.12103e-05 ; scaled +LP2 AR 1 6.066216e-03 1.493438e-05 +LP2_ AR 1 0.00428946 1.05602e-05 ; scaled +LP2 AR_ 1 0.00428946 1.05602e-05 ; scaled +LP2_ AR_ 1 0.00303311 7.46719e-06 ; scaled +LP2 F 1 2.630354e-03 4.150976e-06 +LP2_ F 1 0.00185994 2.93518e-06 ; scaled +LP2 F_ 1 0.00185994 2.93518e-06 ; scaled +LP2_ F_ 1 0.00131518 2.07549e-06 ; scaled +LP2 CL 1 7.175226e-03 1.861324e-05 +LP2_ CL 1 0.00507365 1.31615e-05 ; scaled +LP2 CL_ 1 0.00507365 1.31615e-05 ; scaled +LP2_ CL_ 1 0.00358761 9.30662e-06 ; scaled +LP2 BR 1 2.631887e-03 3.851146e-05 +LP2_ BR 1 0.00186103 2.72317e-05 ; scaled +LP2 BR_ 1 0.00186103 2.72317e-05 ; scaled +LP2_ BR_ 1 0.00131594 1.92557e-05 ; scaled +LP2 NA+ 1 6.506141e-04 6.900843e-07 +LP2_ NA+ 1 0.000460054 4.87963e-07 ; scaled +LP2 NA+_ 1 0.000460054 4.87963e-07 ; scaled +LP2_ NA+_ 1 0.000325307 3.45042e-07 ; scaled +LP2 CL- 1 9.005438e-03 4.921014e-05 +LP2_ CL- 1 0.00636781 3.47968e-05 ; scaled +LP2 CL-_ 1 0.00636781 3.47968e-05 ; scaled +LP2_ CL-_ 1 0.00450272 2.46051e-05 ; scaled +LP3 O 1 4.455689e-03 5.009944e-06 +LP3_ O 1 0.00315065 3.54257e-06 ; scaled +LP3 O_ 1 0.00315065 3.54257e-06 ; scaled +LP3_ O_ 1 0.00222784 2.50497e-06 ; scaled +LP3 OM 1 4.455689e-03 5.009944e-06 +LP3_ OM 1 0.00315065 3.54257e-06 ; scaled +LP3 OM_ 1 0.00315065 3.54257e-06 ; scaled +LP3_ OM_ 1 0.00222784 2.50497e-06 ; scaled +LP3 OA 1 4.455689e-03 6.545334e-06 +LP3_ OA 1 0.00315065 4.62825e-06 ; scaled +LP3 OA_ 1 0.00315065 4.62825e-06 ; scaled +LP3_ OA_ 1 0.00222784 3.27267e-06 ; scaled +LP3 OW 1 4.792958e-03 8.983108e-06 +LP3_ OW 1 0.00338913 6.35202e-06 ; scaled +LP3 OW_ 1 0.00338913 6.35202e-06 ; scaled +LP3_ OW_ 1 0.00239648 4.49155e-06 ; scaled +LP3 N 1 4.624323e-03 7.569316e-06 +LP3_ N 1 0.00326989 5.35231e-06 ; scaled +LP3 N_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ N_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NT 1 4.624323e-03 7.569316e-06 +LP3_ NT 1 0.00326989 5.35231e-06 ; scaled +LP3 NT_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NT_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NL 1 4.624323e-03 7.569316e-06 +LP3_ NL 1 0.00326989 5.35231e-06 ; scaled +LP3 NL_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NL_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NR 1 4.624323e-03 7.569316e-06 +LP3_ NR 1 0.00326989 5.35231e-06 ; scaled +LP3 NR_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NR_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NZ 1 4.624323e-03 7.569316e-06 +LP3_ NZ 1 0.00326989 5.35231e-06 ; scaled +LP3 NZ_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NZ_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NE 1 4.624323e-03 7.569316e-06 +LP3_ NE 1 0.00326989 5.35231e-06 ; scaled +LP3 NE_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NE_ 1 0.00231216 3.78466e-06 ; scaled +LP3 C 1 4.532511e-03 1.068780e-05 +LP3_ C 1 0.00320497 7.55742e-06 ; scaled +LP3 C_ 1 0.00320497 7.55742e-06 ; scaled +LP3_ C_ 1 0.00226626 5.3439e-06 ; scaled +LP3 CH1 1 5.759793e-03 1.962437e-05 +LP3_ CH1 1 0.00407279 1.38765e-05 ; scaled +LP3 CH1_ 1 0.00407279 1.38765e-05 ; scaled +LP3_ CH1_ 1 0.0028799 9.81218e-06 ; scaled +LP3 CH2 1 7.896762e-03 2.953837e-05 +LP3_ CH2 1 0.00558385 2.08868e-05 ; scaled +LP3 CH2_ 1 0.00558385 2.08868e-05 ; scaled +LP3_ CH2_ 1 0.00394838 1.47692e-05 ; scaled +LP3 CH3 1 9.329216e-03 3.370993e-05 +LP3_ CH3 1 0.00659675 2.38365e-05 ; scaled +LP3 CH3_ 1 0.00659675 2.38365e-05 ; scaled +LP3_ CH3_ 1 0.00466461 1.6855e-05 ; scaled +LP3 CH4 1 1.075511e-02 3.410556e-05 +LP3_ CH4 1 0.00760501 2.41163e-05 ; scaled +LP3 CH4_ 1 0.00760501 2.41163e-05 ; scaled +LP3_ CH4_ 1 0.00537756 1.70528e-05 ; scaled +LP3 CR1 1 6.956159e-03 2.262068e-05 +LP3_ CR1 1 0.00491875 1.59952e-05 ; scaled +LP3 CR1_ 1 0.00491875 1.59952e-05 ; scaled +LP3_ CR1_ 1 0.00347808 1.13103e-05 ; scaled +LP3 HC 1 8.619079e-04 7.156233e-07 +LP3_ HC 1 0.000609461 5.06022e-07 ; scaled +LP3 HC_ 1 0.000609461 5.06022e-07 ; scaled +LP3_ HC_ 1 0.000430954 3.57812e-07 ; scaled +LP3 H 1 0.000000e+00 0.000000e+00 +LP3_ H 1 0 0 ; scaled +LP3 H_ 1 0 0 ; scaled +LP3_ H_ 1 0 0 ; scaled +LP3 DUM 1 0.000000e+00 0.000000e+00 +LP3_ DUM 1 0 0 ; scaled +LP3 DUM_ 1 0 0 ; scaled +LP3_ DUM_ 1 0 0 ; scaled +LP3 S 1 9.361069e-03 2.103816e-05 +LP3_ S 1 0.00661928 1.48762e-05 ; scaled +LP3 S_ 1 0.00661928 1.48762e-05 ; scaled +LP3_ S_ 1 0.00468053 1.05191e-05 ; scaled +LP3 CU1+ 1 1.915871e-03 4.165160e-07 +LP3_ CU1+ 1 0.00135473 2.94521e-07 ; scaled +LP3 CU1+_ 1 0.00135473 2.94521e-07 ; scaled +LP3_ CU1+_ 1 0.000957935 2.08258e-07 ; scaled +LP3 CU2+ 1 1.915871e-03 4.165160e-07 +LP3_ CU2+ 1 0.00135473 2.94521e-07 ; scaled +LP3 CU2+_ 1 0.00135473 2.94521e-07 ; scaled +LP3_ CU2+_ 1 0.000957935 2.08258e-07 ; scaled +LP3 FE 1 0.000000e+00 0.000000e+00 +LP3_ FE 1 0 0 ; scaled +LP3 FE_ 1 0 0 ; scaled +LP3_ FE_ 1 0 0 ; scaled +LP3 ZN2+ 1 1.915871e-03 5.652842e-07 +LP3_ ZN2+ 1 0.00135473 3.99716e-07 ; scaled +LP3 ZN2+_ 1 0.00135473 3.99716e-07 ; scaled +LP3_ ZN2+_ 1 0.000957935 2.82642e-07 ; scaled +LP3 MG2+ 1 7.569800e-04 3.396592e-07 +LP3_ MG2+ 1 0.000535266 2.40175e-07 ; scaled +LP3 MG2+_ 1 0.000535266 2.40175e-07 ; scaled +LP3_ MG2+_ 1 0.00037849 1.6983e-07 ; scaled +LP3 CA2+ 1 2.969835e-03 4.105816e-06 +LP3_ CA2+ 1 0.00209999 2.90325e-06 ; scaled +LP3 CA2+_ 1 0.00209999 2.90325e-06 ; scaled +LP3_ CA2+_ 1 0.00148492 2.05291e-06 ; scaled +LP3 P 1 1.137344e-02 2.740895e-05 +LP3_ P 1 0.00804224 1.93811e-05 ; scaled +LP3 P_ 1 0.00804224 1.93811e-05 ; scaled +LP3_ P_ 1 0.00568672 1.37045e-05 ; scaled +LP3 AR 1 7.415218e-03 1.825712e-05 +LP3_ AR 1 0.00524335 1.29097e-05 ; scaled +LP3 AR_ 1 0.00524335 1.29097e-05 ; scaled +LP3_ AR_ 1 0.00370761 9.12856e-06 ; scaled +LP3 F 1 3.215291e-03 5.074525e-06 +LP3_ F 1 0.00227355 3.58823e-06 ; scaled +LP3 F_ 1 0.00227355 3.58823e-06 ; scaled +LP3_ F_ 1 0.00160765 2.53726e-06 ; scaled +LP3 CL 1 8.770850e-03 2.275449e-05 +LP3_ CL 1 0.00620193 1.60899e-05 ; scaled +LP3 CL_ 1 0.00620193 1.60899e-05 ; scaled +LP3_ CL_ 1 0.00438543 1.13772e-05 ; scaled +LP3 BR 1 3.217165e-03 4.707986e-05 +LP3_ BR 1 0.00227488 3.32905e-05 ; scaled +LP3 BR_ 1 0.00227488 3.32905e-05 ; scaled +LP3_ BR_ 1 0.00160858 2.35399e-05 ; scaled +LP3 NA+ 1 7.952974e-04 8.436209e-07 +LP3_ NA+ 1 0.00056236 5.9653e-07 ; scaled +LP3 NA+_ 1 0.00056236 5.9653e-07 ; scaled +LP3_ NA+_ 1 0.000397649 4.2181e-07 ; scaled +LP3 CL- 1 1.100806e-02 6.015889e-05 +LP3_ CL- 1 0.00778387 4.25388e-05 ; scaled +LP3 CL-_ 1 0.00778387 4.25388e-05 ; scaled +LP3_ CL-_ 1 0.00550403 3.00794e-05 ; scaled +LC3 O 1 4.600554e-03 5.173054e-06 +LC3_ O 1 0.00325308 3.6579e-06 ; scaled +LC3 O_ 1 0.00325308 3.6579e-06 ; scaled +LC3_ O_ 1 0.00230028 2.58653e-06 ; scaled +LC3 OM 1 4.600554e-03 5.173054e-06 +LC3_ OM 1 0.00325308 3.6579e-06 ; scaled +LC3 OM_ 1 0.00325308 3.6579e-06 ; scaled +LC3_ OM_ 1 0.00230028 2.58653e-06 ; scaled +LC3 OA 1 4.600554e-03 6.758432e-06 +LC3_ OA 1 0.00325308 4.77893e-06 ; scaled +LC3 OA_ 1 0.00325308 4.77893e-06 ; scaled +LC3_ OA_ 1 0.00230028 3.37922e-06 ; scaled +LC3 OW 1 4.948788e-03 9.275573e-06 +LC3_ OW 1 0.00349932 6.55882e-06 ; scaled +LC3 OW_ 1 0.00349932 6.55882e-06 ; scaled +LC3_ OW_ 1 0.00247439 4.63779e-06 ; scaled +LC3 N 1 4.774671e-03 7.815752e-06 +LC3_ N 1 0.0033762 5.52657e-06 ; scaled +LC3 N_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ N_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NT 1 4.774671e-03 7.815752e-06 +LC3_ NT 1 0.0033762 5.52657e-06 ; scaled +LC3 NT_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NT_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NL 1 4.774671e-03 7.815752e-06 +LC3_ NL 1 0.0033762 5.52657e-06 ; scaled +LC3 NL_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NL_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NR 1 4.774671e-03 7.815752e-06 +LC3_ NR 1 0.0033762 5.52657e-06 ; scaled +LC3 NR_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NR_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NZ 1 4.774671e-03 7.815752e-06 +LC3_ NZ 1 0.0033762 5.52657e-06 ; scaled +LC3 NZ_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NZ_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NE 1 4.774671e-03 7.815752e-06 +LC3_ NE 1 0.0033762 5.52657e-06 ; scaled +LC3 NE_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NE_ 1 0.00238734 3.90788e-06 ; scaled +LC3 C 1 4.679874e-03 1.103577e-05 +LC3_ C 1 0.00330917 7.80347e-06 ; scaled +LC3 C_ 1 0.00330917 7.80347e-06 ; scaled +LC3_ C_ 1 0.00233994 5.51788e-06 ; scaled +LC3 CH1 1 5.947058e-03 2.026328e-05 +LC3_ CH1 1 0.00420521 1.43283e-05 ; scaled +LC3 CH1_ 1 0.00420521 1.43283e-05 ; scaled +LC3_ CH1_ 1 0.00297353 1.01316e-05 ; scaled +LC3 CH2 1 8.153506e-03 3.050005e-05 +LC3_ CH2 1 0.0057654 2.15668e-05 ; scaled +LC3 CH2_ 1 0.0057654 2.15668e-05 ; scaled +LC3_ CH2_ 1 0.00407675 1.525e-05 ; scaled +LC3 CH3 1 9.632532e-03 3.480743e-05 +LC3_ CH3 1 0.00681123 2.46126e-05 ; scaled +LC3 CH3_ 1 0.00681123 2.46126e-05 ; scaled +LC3_ CH3_ 1 0.00481627 1.74037e-05 ; scaled +LC3 CH4 1 1.110479e-02 3.521594e-05 +LC3_ CH4 1 0.00785227 2.49014e-05 ; scaled +LC3 CH4_ 1 0.00785227 2.49014e-05 ; scaled +LC3_ CH4_ 1 0.00555239 1.7608e-05 ; scaled +LC3 CR1 1 7.182320e-03 2.335714e-05 +LC3_ CR1 1 0.00507867 1.6516e-05 ; scaled +LC3 CR1_ 1 0.00507867 1.6516e-05 ; scaled +LC3_ CR1_ 1 0.00359116 1.16786e-05 ; scaled +LC3 HC 1 8.899306e-04 7.389220e-07 +LC3_ HC 1 0.000629276 5.22497e-07 ; scaled +LC3 HC_ 1 0.000629276 5.22497e-07 ; scaled +LC3_ HC_ 1 0.000444965 3.69461e-07 ; scaled +LC3 H 1 0.000000e+00 0.000000e+00 +LC3_ H 1 0 0 ; scaled +LC3 H_ 1 0 0 ; scaled +LC3_ H_ 1 0 0 ; scaled +LC3 DUM 1 0.000000e+00 0.000000e+00 +LC3_ DUM 1 0 0 ; scaled +LC3 DUM_ 1 0 0 ; scaled +LC3_ DUM_ 1 0 0 ; scaled +LC3 S 1 9.665420e-03 2.172310e-05 +LC3_ S 1 0.00683448 1.53606e-05 ; scaled +LC3 S_ 1 0.00683448 1.53606e-05 ; scaled +LC3_ S_ 1 0.00483271 1.08615e-05 ; scaled +LC3 CU1+ 1 1.978161e-03 4.300766e-07 +LC3_ CU1+ 1 0.00139877 3.0411e-07 ; scaled +LC3 CU1+_ 1 0.00139877 3.0411e-07 ; scaled +LC3_ CU1+_ 1 0.00098908 2.15038e-07 ; scaled +LC3 CU2+ 1 1.978161e-03 4.300766e-07 +LC3_ CU2+ 1 0.00139877 3.0411e-07 ; scaled +LC3 CU2+_ 1 0.00139877 3.0411e-07 ; scaled +LC3_ CU2+_ 1 0.00098908 2.15038e-07 ; scaled +LC3 FE 1 0.000000e+00 0.000000e+00 +LC3_ FE 1 0 0 ; scaled +LC3 FE_ 1 0 0 ; scaled +LC3_ FE_ 1 0 0 ; scaled +LC3 ZN2+ 1 1.978161e-03 5.836882e-07 +LC3_ ZN2+ 1 0.00139877 4.1273e-07 ; scaled +LC3 ZN2+_ 1 0.00139877 4.1273e-07 ; scaled +LC3_ ZN2+_ 1 0.00098908 2.91844e-07 ; scaled +LC3 MG2+ 1 7.815912e-04 3.507176e-07 +LC3_ MG2+ 1 0.000552668 2.47995e-07 ; scaled +LC3 MG2+_ 1 0.000552668 2.47995e-07 ; scaled +LC3_ MG2+_ 1 0.000390796 1.75359e-07 ; scaled +LC3 CA2+ 1 3.066391e-03 4.239489e-06 +LC3_ CA2+ 1 0.00216827 2.99777e-06 ; scaled +LC3 CA2+_ 1 0.00216827 2.99777e-06 ; scaled +LC3_ CA2+_ 1 0.0015332 2.11974e-06 ; scaled +LC3 P 1 1.174321e-02 2.830131e-05 +LC3_ P 1 0.0083037 2.0012e-05 ; scaled +LC3 P_ 1 0.0083037 2.0012e-05 ; scaled +LC3_ P_ 1 0.00587161 1.41507e-05 ; scaled +LC3 AR 1 7.656305e-03 1.885152e-05 +LC3_ AR 1 0.00541383 1.333e-05 ; scaled +LC3 AR_ 1 0.00541383 1.333e-05 ; scaled +LC3_ AR_ 1 0.00382815 9.42576e-06 ; scaled +LC3 F 1 3.319828e-03 5.239738e-06 +LC3_ F 1 0.00234747 3.70505e-06 ; scaled +LC3 F_ 1 0.00234747 3.70505e-06 ; scaled +LC3_ F_ 1 0.00165991 2.61987e-06 ; scaled +LC3 CL 1 9.056011e-03 2.349531e-05 +LC3_ CL 1 0.00640357 1.66137e-05 ; scaled +LC3 CL_ 1 0.00640357 1.66137e-05 ; scaled +LC3_ CL_ 1 0.00452801 1.17477e-05 ; scaled +LC3 BR 1 3.321763e-03 4.861265e-05 +LC3_ BR 1 0.00234884 3.43743e-05 ; scaled +LC3 BR_ 1 0.00234884 3.43743e-05 ; scaled +LC3_ BR_ 1 0.00166088 2.43063e-05 ; scaled +LC3 NA+ 1 8.211544e-04 8.710868e-07 +LC3_ NA+ 1 0.000580644 6.15951e-07 ; scaled +LC3 NA+_ 1 0.000580644 6.15951e-07 ; scaled +LC3_ NA+_ 1 0.000410577 4.35543e-07 ; scaled +LC3 CL- 1 1.136596e-02 6.211750e-05 +LC3_ CL- 1 0.00803695 4.39237e-05 ; scaled +LC3 CL-_ 1 0.00803695 4.39237e-05 ; scaled +LC3_ CL-_ 1 0.00568298 3.10587e-05 ; scaled +LC2 O 1 3.667675e-03 3.643176e-06 +LC2_ O 1 0.00259344 2.57611e-06 ; scaled +LC2 O_ 1 0.00259344 2.57611e-06 ; scaled +LC2_ O_ 1 0.00183384 1.82159e-06 ; scaled +LC2 OM 1 3.667675e-03 3.643176e-06 +LC2_ OM 1 0.00259344 2.57611e-06 ; scaled +LC2 OM_ 1 0.00259344 2.57611e-06 ; scaled +LC2_ OM_ 1 0.00183384 1.82159e-06 ; scaled +LC2 OA 1 3.667675e-03 4.759694e-06 +LC2_ OA 1 0.00259344 3.36561e-06 ; scaled +LC2 OA_ 1 0.00259344 3.36561e-06 ; scaled +LC2_ OA_ 1 0.00183384 2.37985e-06 ; scaled +LC2 OW 1 3.945295e-03 6.532416e-06 +LC2_ OW 1 0.00278974 4.61912e-06 ; scaled +LC2 OW_ 1 0.00278974 4.61912e-06 ; scaled +LC2_ OW_ 1 0.00197265 3.26621e-06 ; scaled +LC2 N 1 3.806485e-03 5.504322e-06 +LC2_ N 1 0.00269159 3.89214e-06 ; scaled +LC2 N_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ N_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NT 1 3.806485e-03 5.504322e-06 +LC2_ NT 1 0.00269159 3.89214e-06 ; scaled +LC2 NT_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NT_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NL 1 3.806485e-03 5.504322e-06 +LC2_ NL 1 0.00269159 3.89214e-06 ; scaled +LC2 NL_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NL_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NR 1 3.806485e-03 5.504322e-06 +LC2_ NR 1 0.00269159 3.89214e-06 ; scaled +LC2 NR_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NR_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NZ 1 3.806485e-03 5.504322e-06 +LC2_ NZ 1 0.00269159 3.89214e-06 ; scaled +LC2 NZ_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NZ_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NE 1 3.806485e-03 5.504322e-06 +LC2_ NE 1 0.00269159 3.89214e-06 ; scaled +LC2 NE_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NE_ 1 0.00190324 2.75216e-06 ; scaled +LC2 C 1 3.730910e-03 7.772052e-06 +LC2_ C 1 0.00263815 5.49567e-06 ; scaled +LC2 C_ 1 0.00263815 5.49567e-06 ; scaled +LC2_ C_ 1 0.00186546 3.88603e-06 ; scaled +LC2 CH1 1 4.741141e-03 1.427062e-05 +LC2_ CH1 1 0.00335249 1.00909e-05 ; scaled +LC2 CH1_ 1 0.00335249 1.00909e-05 ; scaled +LC2_ CH1_ 1 0.00237057 7.13531e-06 ; scaled +LC2 CH2 1 6.500174e-03 2.147997e-05 +LC2_ CH2 1 0.00459632 1.51886e-05 ; scaled +LC2 CH2_ 1 0.00459632 1.51886e-05 ; scaled +LC2_ CH2_ 1 0.00325009 1.074e-05 ; scaled +LC2 CH3 1 7.679290e-03 2.451348e-05 +LC2_ CH3 1 0.00543008 1.73336e-05 ; scaled +LC2 CH3_ 1 0.00543008 1.73336e-05 ; scaled +LC2_ CH3_ 1 0.00383965 1.22567e-05 ; scaled +LC2 CH4 1 8.853008e-03 2.480118e-05 +LC2_ CH4 1 0.00626002 1.75371e-05 ; scaled +LC2 CH4_ 1 0.00626002 1.75371e-05 ; scaled +LC2_ CH4_ 1 0.0044265 1.24006e-05 ; scaled +LC2 CR1 1 5.725922e-03 1.644950e-05 +LC2_ CR1 1 0.00404884 1.16316e-05 ; scaled +LC2 CR1_ 1 0.00404884 1.16316e-05 ; scaled +LC2_ CR1_ 1 0.00286296 8.22475e-06 ; scaled +LC2 HC 1 7.094746e-04 5.203933e-07 +LC2_ HC 1 0.000501674 3.67974e-07 ; scaled +LC2 HC_ 1 0.000501674 3.67974e-07 ; scaled +LC2_ HC_ 1 0.000354737 2.60197e-07 ; scaled +LC2 H 1 0.000000e+00 0.000000e+00 +LC2_ H 1 0 0 ; scaled +LC2 H_ 1 0 0 ; scaled +LC2_ H_ 1 0 0 ; scaled +LC2 DUM 1 0.000000e+00 0.000000e+00 +LC2_ DUM 1 0 0 ; scaled +LC2 DUM_ 1 0 0 ; scaled +LC2_ DUM_ 1 0 0 ; scaled +LC2 S 1 7.705510e-03 1.529871e-05 +LC2_ S 1 0.00544862 1.08178e-05 ; scaled +LC2 S_ 1 0.00544862 1.08178e-05 ; scaled +LC2_ S_ 1 0.00385275 7.64936e-06 ; scaled +LC2 CU1+ 1 1.577038e-03 3.028858e-07 +LC2_ CU1+ 1 0.00111513 2.14173e-07 ; scaled +LC2 CU1+_ 1 0.00111513 2.14173e-07 ; scaled +LC2_ CU1+_ 1 0.000788519 1.51443e-07 ; scaled +LC2 CU2+ 1 1.577038e-03 3.028858e-07 +LC2_ CU2+ 1 0.00111513 2.14173e-07 ; scaled +LC2 CU2+_ 1 0.00111513 2.14173e-07 ; scaled +LC2_ CU2+_ 1 0.000788519 1.51443e-07 ; scaled +LC2 FE 1 0.000000e+00 0.000000e+00 +LC2_ FE 1 0 0 ; scaled +LC2 FE_ 1 0 0 ; scaled +LC2_ FE_ 1 0 0 ; scaled +LC2 ZN2+ 1 1.577038e-03 4.110684e-07 +LC2_ ZN2+ 1 0.00111513 2.90669e-07 ; scaled +LC2 ZN2+_ 1 0.00111513 2.90669e-07 ; scaled +LC2_ ZN2+_ 1 0.000788519 2.05534e-07 ; scaled +LC2 MG2+ 1 6.231037e-04 2.469964e-07 +LC2_ MG2+ 1 0.000440601 1.74653e-07 ; scaled +LC2 MG2+_ 1 0.000440601 1.74653e-07 ; scaled +LC2_ MG2+_ 1 0.000311552 1.23498e-07 ; scaled +LC2 CA2+ 1 2.444602e-03 2.985703e-06 +LC2_ CA2+ 1 0.00172859 2.11121e-06 ; scaled +LC2 CA2+_ 1 0.00172859 2.11121e-06 ; scaled +LC2_ CA2+_ 1 0.0012223 1.49285e-06 ; scaled +LC2 P 1 9.361979e-03 1.993148e-05 +LC2_ P 1 0.00661992 1.40937e-05 ; scaled +LC2 P_ 1 0.00661992 1.40937e-05 ; scaled +LC2_ P_ 1 0.00468099 9.96574e-06 ; scaled +LC2 AR 1 6.103794e-03 1.327637e-05 +LC2_ AR 1 0.00431603 9.38781e-06 ; scaled +LC2 AR_ 1 0.00431603 9.38781e-06 ; scaled +LC2_ AR_ 1 0.0030519 6.63819e-06 ; scaled +LC2 F 1 2.646649e-03 3.690138e-06 +LC2_ F 1 0.00187146 2.60932e-06 ; scaled +LC2 F_ 1 0.00187146 2.60932e-06 ; scaled +LC2_ F_ 1 0.00132332 1.84507e-06 ; scaled +LC2 CL 1 7.219675e-03 1.654681e-05 +LC2_ CL 1 0.00510508 1.17004e-05 ; scaled +LC2 CL_ 1 0.00510508 1.17004e-05 ; scaled +LC2_ CL_ 1 0.00360984 8.2734e-06 ; scaled +LC2 BR 1 2.648191e-03 3.423595e-05 +LC2_ BR 1 0.00187255 2.42085e-05 ; scaled +LC2 BR_ 1 0.00187255 2.42085e-05 ; scaled +LC2_ BR_ 1 0.0013241 1.7118e-05 ; scaled +LC2 NA+ 1 6.546444e-04 6.134717e-07 +LC2_ NA+ 1 0.000462903 4.3379e-07 ; scaled +LC2 NA+_ 1 0.000462903 4.3379e-07 ; scaled +LC2_ NA+_ 1 0.000327322 3.06736e-07 ; scaled +LC2 CL- 1 9.061224e-03 4.374688e-05 +LC2_ CL- 1 0.00640725 3.09337e-05 ; scaled +LC2 CL-_ 1 0.00640725 3.09337e-05 ; scaled +LC2_ CL-_ 1 0.00453061 2.18734e-05 ; scaled + +[ pairtypes ] +; i j func cs6 cs12 +LO LO 1 2.95200e-04 1.98700e-07 +LO_ LO 1 0.000208738 1.40502e-07 ; scaled +LO LO_ 1 0.000208738 1.40502e-07 ; scaled +LO_ LO_ 1 0.0001476 9.935e-08 ; scaled +LO LOM 1 2.95200e-04 1.98700e-07 +LO_ LOM 1 0.000208738 1.40502e-07 ; scaled +LO LOM_ 1 0.000208738 1.40502e-07 ; scaled +LO_ LOM_ 1 0.0001476 9.935e-08 ; scaled +LO OW 1 3.12800e-04 2.58400e-07 +LO_ OW 1 0.000221183 1.82716e-07 ; scaled +LO OW_ 1 0.000221183 1.82716e-07 ; scaled +LO_ OW_ 1 0.0001564 1.292e-07 ; scaled +LO LNL 1 3.51800e-04 3.13300e-07 +LO_ LNL 1 0.00024876 2.21537e-07 ; scaled +LO LNL_ 1 0.00024876 2.21537e-07 ; scaled +LO_ LNL_ 1 0.0001759 1.5665e-07 ; scaled +LO LC 1 4.24600e-04 5.80900e-07 +LO_ LC 1 0.000300238 4.10758e-07 ; scaled +LO LC_ 1 0.000300238 4.10758e-07 ; scaled +LO_ LC_ 1 0.0002123 2.9045e-07 ; scaled +LO LH1 1 3.85500e-04 5.49000e-07 +LO_ LH1 1 0.00027259 3.88202e-07 ; scaled +LO LH1_ 1 0.00027259 3.88202e-07 ; scaled +LO_ LH1_ 1 0.00019275 2.745e-07 ; scaled +LO LH2 1 5.08200e-04 7.85200e-07 +LO_ LH2 1 0.000359352 5.5522e-07 ; scaled +LO LH2_ 1 0.000359352 5.5522e-07 ; scaled +LO_ LH2_ 1 0.0002541 3.926e-07 ; scaled +LO H 1 0.00000e+00 0.00000e+00 +LO_ H 1 0 0 ; scaled +LO H_ 1 0 0 ; scaled +LO_ H_ 1 0 0 ; scaled +LO LP 1 5.81300e-04 7.89000e-07 +LO_ LP 1 0.000411041 5.57907e-07 ; scaled +LO LP_ 1 0.000411041 5.57907e-07 ; scaled +LO_ LP_ 1 0.00029065 3.945e-07 ; scaled +LO LOS 1 3.07500e-04 2.15300e-07 +LO_ LOS 1 0.000217435 1.5224e-07 ; scaled +LO LOS_ 1 0.000217435 1.5224e-07 ; scaled +LO_ LOS_ 1 0.00015375 1.0765e-07 ; scaled +LO LP2 1 4.65700e-04 7.50000e-07 +LO_ LP2 1 0.0003293 5.3033e-07 ; scaled +LO LP2_ 1 0.0003293 5.3033e-07 ; scaled +LO_ LP2_ 1 0.00023285 3.75e-07 ; scaled +LO LP3 1 5.69000e-04 9.16800e-07 +LO_ LP3 1 0.000402344 6.48275e-07 ; scaled +LO LP3_ 1 0.000402344 6.48275e-07 ; scaled +LO_ LP3_ 1 0.0002845 4.584e-07 ; scaled +LO LC3 1 5.87600e-04 9.46600e-07 +LO_ LC3 1 0.000415496 6.69347e-07 ; scaled +LO LC3_ 1 0.000415496 6.69347e-07 ; scaled +LO_ LC3_ 1 0.0002938 4.733e-07 ; scaled +LO LC2 1 4.68500e-04 6.66800e-07 +LO_ LC2 1 0.00033128 4.71499e-07 ; scaled +LO LC2_ 1 0.00033128 4.71499e-07 ; scaled +LO_ LC2_ 1 0.00023425 3.334e-07 ; scaled +LOM LOM 1 2.95200e-04 1.98700e-07 +LOM_ LOM 1 0.000208738 1.40502e-07 ; scaled +LOM LOM_ 1 0.000208738 1.40502e-07 ; scaled +LOM_ LOM_ 1 0.0001476 9.935e-08 ; scaled +LOM OW 1 3.12800e-04 2.58400e-07 +LOM_ OW 1 0.000221183 1.82716e-07 ; scaled +LOM OW_ 1 0.000221183 1.82716e-07 ; scaled +LOM_ OW_ 1 0.0001564 1.292e-07 ; scaled +LOM LNL 1 3.51800e-04 3.13300e-07 +LOM_ LNL 1 0.00024876 2.21537e-07 ; scaled +LOM LNL_ 1 0.00024876 2.21537e-07 ; scaled +LOM_ LNL_ 1 0.0001759 1.5665e-07 ; scaled +LOM LC 1 4.24600e-04 5.80900e-07 +LOM_ LC 1 0.000300238 4.10758e-07 ; scaled +LOM LC_ 1 0.000300238 4.10758e-07 ; scaled +LOM_ LC_ 1 0.0002123 2.9045e-07 ; scaled +LOM LH1 1 3.85500e-04 5.49000e-07 +LOM_ LH1 1 0.00027259 3.88202e-07 ; scaled +LOM LH1_ 1 0.00027259 3.88202e-07 ; scaled +LOM_ LH1_ 1 0.00019275 2.745e-07 ; scaled +LOM LH2 1 5.08200e-04 7.85200e-07 +LOM_ LH2 1 0.000359352 5.5522e-07 ; scaled +LOM LH2_ 1 0.000359352 5.5522e-07 ; scaled +LOM_ LH2_ 1 0.0002541 3.926e-07 ; scaled +LOM H 1 0.00000e+00 0.00000e+00 +LOM_ H 1 0 0 ; scaled +LOM H_ 1 0 0 ; scaled +LOM_ H_ 1 0 0 ; scaled +LOM LP 1 5.81300e-04 7.89000e-07 +LOM_ LP 1 0.000411041 5.57907e-07 ; scaled +LOM LP_ 1 0.000411041 5.57907e-07 ; scaled +LOM_ LP_ 1 0.00029065 3.945e-07 ; scaled +LOM LOS 1 3.07500e-04 2.15300e-07 +LOM_ LOS 1 0.000217435 1.5224e-07 ; scaled +LOM LOS_ 1 0.000217435 1.5224e-07 ; scaled +LOM_ LOS_ 1 0.00015375 1.0765e-07 ; scaled +LOM LP2 1 4.65700e-04 7.50000e-07 +LOM_ LP2 1 0.0003293 5.3033e-07 ; scaled +LOM LP2_ 1 0.0003293 5.3033e-07 ; scaled +LOM_ LP2_ 1 0.00023285 3.75e-07 ; scaled +LOM LP3 1 5.69000e-04 9.16800e-07 +LOM_ LP3 1 0.000402344 6.48275e-07 ; scaled +LOM LP3_ 1 0.000402344 6.48275e-07 ; scaled +LOM_ LP3_ 1 0.0002845 4.584e-07 ; scaled +LOM LC3 1 5.87600e-04 9.46600e-07 +LOM_ LC3 1 0.000415496 6.69347e-07 ; scaled +LOM LC3_ 1 0.000415496 6.69347e-07 ; scaled +LOM_ LC3_ 1 0.0002938 4.733e-07 ; scaled +LOM LC2 1 4.68500e-04 6.66800e-07 +LOM_ LC2 1 0.00033128 4.71499e-07 ; scaled +LOM LC2_ 1 0.00033128 4.71499e-07 ; scaled +LOM_ LC2_ 1 0.00023425 3.334e-07 ; scaled +; This line was in the original lipid.itp but it +; overwrites the original [pairtypes] entry of ffG43a1 +; This is probably not desired so it is commented out. +; (note that pairtypes for water oxygens are fairly insignificant) +; OW OW 1 3.31400e-04 3.36000e-07 +OW LNL 1 3.72700e-04 4.07400e-07 +OW_ LNL 1 0.000263539 2.88075e-07 ; scaled +OW LNL_ 1 0.000263539 2.88075e-07 ; scaled +OW_ LNL_ 1 0.00018635 2.037e-07 ; scaled +OW LC 1 4.49800e-04 7.55600e-07 +OW_ LC 1 0.000318057 5.3429e-07 ; scaled +OW LC_ 1 0.000318057 5.3429e-07 ; scaled +OW_ LC_ 1 0.0002249 3.778e-07 ; scaled +OW LH1 1 4.08500e-04 7.14100e-07 +OW_ LH1 1 0.000288853 5.04945e-07 ; scaled +OW LH1_ 1 0.000288853 5.04945e-07 ; scaled +OW_ LH1_ 1 0.00020425 3.5705e-07 ; scaled +OW LH2 1 5.38500e-04 1.02100e-06 +OW_ LH2 1 0.000380777 7.21956e-07 ; scaled +OW LH2_ 1 0.000380777 7.21956e-07 ; scaled +OW_ LH2_ 1 0.00026925 5.105e-07 ; scaled +OW H 1 0.00000e+00 0.00000e+00 +OW_ H 1 0 0 ; scaled +OW H_ 1 0 0 ; scaled +OW_ H_ 1 0 0 ; scaled +OW LP 1 6.15900e-04 1.02600e-06 +OW_ LP 1 0.000435507 7.25492e-07 ; scaled +OW LP_ 1 0.000435507 7.25492e-07 ; scaled +OW_ LP_ 1 0.00030795 5.13e-07 ; scaled +OW LOS 1 3.25800e-04 2.80100e-07 +OW_ LOS 1 0.000230375 1.98061e-07 ; scaled +OW LOS_ 1 0.000230375 1.98061e-07 ; scaled +OW_ LOS_ 1 0.0001629 1.4005e-07 ; scaled +OW LP2 1 4.93400e-04 9.75400e-07 +OW_ LP2 1 0.000348886 6.89712e-07 ; scaled +OW LP2_ 1 0.000348886 6.89712e-07 ; scaled +OW_ LP2_ 1 0.0002467 4.877e-07 ; scaled +OW LP3 1 6.02900e-04 1.19200e-06 +OW_ LP3 1 0.000426315 8.42871e-07 ; scaled +OW LP3_ 1 0.000426315 8.42871e-07 ; scaled +OW_ LP3_ 1 0.00030145 5.96e-07 ; scaled +OW LC3 1 6.22600e-04 1.23100e-06 +OW_ LC3 1 0.000440245 8.70448e-07 ; scaled +OW LC3_ 1 0.000440245 8.70448e-07 ; scaled +OW_ LC3_ 1 0.0003113 6.155e-07 ; scaled +OW LC2 1 4.96400e-04 8.67300e-07 +OW_ LC2 1 0.000351008 6.13274e-07 ; scaled +OW LC2_ 1 0.000351008 6.13274e-07 ; scaled +OW_ LC2_ 1 0.0002482 4.3365e-07 ; scaled +LNL LNL 1 4.19200e-04 4.94000e-07 +LNL_ LNL 1 0.000296419 3.49311e-07 ; scaled +LNL LNL_ 1 0.000296419 3.49311e-07 ; scaled +LNL_ LNL_ 1 0.0002096 2.47e-07 ; scaled +LNL LC 1 5.05900e-04 9.16100e-07 +LNL_ LC 1 0.000357725 6.47781e-07 ; scaled +LNL LC_ 1 0.000357725 6.47781e-07 ; scaled +LNL_ LC_ 1 0.00025295 4.5805e-07 ; scaled +LNL LH1 1 4.59400e-04 8.65700e-07 +LNL_ LH1 1 0.000324845 6.12142e-07 ; scaled +LNL LH1_ 1 0.000324845 6.12142e-07 ; scaled +LNL_ LH1_ 1 0.0002297 4.3285e-07 ; scaled +LNL LH2 1 6.05600e-04 1.23800e-06 +LNL_ LH2 1 0.000428224 8.75398e-07 ; scaled +LNL LH2_ 1 0.000428224 8.75398e-07 ; scaled +LNL_ LH2_ 1 0.0003028 6.19e-07 ; scaled +LNL H 1 0.00000e+00 0.00000e+00 +LNL_ H 1 0 0 ; scaled +LNL H_ 1 0 0 ; scaled +LNL_ H_ 1 0 0 ; scaled +LNL LP 1 6.92700e-04 1.24400e-06 +LNL_ LP 1 0.000489813 8.79641e-07 ; scaled +LNL LP_ 1 0.000489813 8.79641e-07 ; scaled +LNL_ LP_ 1 0.00034635 6.22e-07 ; scaled +LNL LOS 1 3.66500e-04 3.39600e-07 +LNL_ LOS 1 0.000259155 2.40133e-07 ; scaled +LNL LOS_ 1 0.000259155 2.40133e-07 ; scaled +LNL_ LOS_ 1 0.00018325 1.698e-07 ; scaled +LNL LP2 1 5.54900e-04 1.18300e-06 +LNL_ LP2 1 0.000392374 8.36507e-07 ; scaled +LNL LP2_ 1 0.000392374 8.36507e-07 ; scaled +LNL_ LP2_ 1 0.00027745 5.915e-07 ; scaled +LNL LP3 1 6.78100e-04 1.44600e-06 +LNL_ LP3 1 0.000479489 1.02248e-06 ; scaled +LNL LP3_ 1 0.000479489 1.02248e-06 ; scaled +LNL_ LP3_ 1 0.00033905 7.23e-07 ; scaled +LNL LC3 1 7.00300e-04 1.49300e-06 +LNL_ LC3 1 0.000495187 1.05571e-06 ; scaled +LNL LC3_ 1 0.000495187 1.05571e-06 ; scaled +LNL_ LC3_ 1 0.00035015 7.465e-07 ; scaled +LNL LC2 1 5.58300e-04 1.05100e-06 +LNL_ LC2 1 0.000394778 7.43169e-07 ; scaled +LNL LC2_ 1 0.000394778 7.43169e-07 ; scaled +LNL_ LC2_ 1 0.00027915 5.255e-07 ; scaled +LC LC 1 6.10600e-04 1.69900e-06 +LC_ LC 1 0.000431759 1.20137e-06 ; scaled +LC LC_ 1 0.000431759 1.20137e-06 ; scaled +LC_ LC_ 1 0.0003053 8.495e-07 ; scaled +LC LH1 1 5.54500e-04 1.60500e-06 +LC_ LH1 1 0.000392091 1.13491e-06 ; scaled +LC LH1_ 1 0.000392091 1.13491e-06 ; scaled +LC_ LH1_ 1 0.00027725 8.025e-07 ; scaled +LC LH2 1 7.30800e-04 2.29600e-06 +LC_ LH2 1 0.000516754 1.62352e-06 ; scaled +LC LH2_ 1 0.000516754 1.62352e-06 ; scaled +LC_ LH2_ 1 0.0003654 1.148e-06 ; scaled +LC H 1 0.00000e+00 0.00000e+00 +LC_ H 1 0 0 ; scaled +LC H_ 1 0 0 ; scaled +LC_ H_ 1 0 0 ; scaled +LC LP 1 8.36000e-04 2.30700e-06 +LC_ LP 1 0.000591141 1.6313e-06 ; scaled +LC LP_ 1 0.000591141 1.6313e-06 ; scaled +LC_ LP_ 1 0.000418 1.1535e-06 ; scaled +LC LOS 1 4.42200e-04 6.29700e-07 +LC_ LOS 1 0.000312683 4.45265e-07 ; scaled +LC LOS_ 1 0.000312683 4.45265e-07 ; scaled +LC_ LOS_ 1 0.0002211 3.1485e-07 ; scaled +LC LP2 1 6.69700e-04 2.19300e-06 +LC_ LP2 1 0.000473549 1.55069e-06 ; scaled +LC LP2_ 1 0.000473549 1.55069e-06 ; scaled +LC_ LP2_ 1 0.00033485 1.0965e-06 ; scaled +LC LP3 1 8.18300e-04 2.68100e-06 +LC_ LP3 1 0.000578625 1.89575e-06 ; scaled +LC LP3_ 1 0.000578625 1.89575e-06 ; scaled +LC_ LP3_ 1 0.00040915 1.3405e-06 ; scaled +LC LC3 1 8.45100e-04 2.76800e-06 +LC_ LC3 1 0.000597576 1.95727e-06 ; scaled +LC LC3_ 1 0.000597576 1.95727e-06 ; scaled +LC_ LC3_ 1 0.00042255 1.384e-06 ; scaled +LC LC2 1 6.73700e-04 1.95000e-06 +LC_ LC2 1 0.000476378 1.37886e-06 ; scaled +LC LC2_ 1 0.000476378 1.37886e-06 ; scaled +LC_ LC2_ 1 0.00033685 9.75e-07 ; scaled +LH1 LH1 1 5.03500e-04 1.51700e-06 +LH1_ LH1 1 0.000356028 1.07268e-06 ; scaled +LH1 LH1_ 1 0.000356028 1.07268e-06 ; scaled +LH1_ LH1_ 1 0.00025175 7.585e-07 ; scaled +LH1 LH2 1 6.63700e-04 2.17000e-06 +LH1_ LH2 1 0.000469307 1.53442e-06 ; scaled +LH1 LH2_ 1 0.000469307 1.53442e-06 ; scaled +LH1_ LH2_ 1 0.00033185 1.085e-06 ; scaled +LH1 H 1 0.00000e+00 0.00000e+00 +LH1_ H 1 0 0 ; scaled +LH1 H_ 1 0 0 ; scaled +LH1_ H_ 1 0 0 ; scaled +LH1 LP 1 7.59200e-04 2.18000e-06 +LH1_ LP 1 0.000536835 1.54149e-06 ; scaled +LH1 LP_ 1 0.000536835 1.54149e-06 ; scaled +LH1_ LP_ 1 0.0003796 1.09e-06 ; scaled +LH1 LOS 1 4.01600e-04 5.95100e-07 +LH1_ LOS 1 0.000283974 4.20799e-07 ; scaled +LH1 LOS_ 1 0.000283974 4.20799e-07 ; scaled +LH1_ LOS_ 1 0.0002008 2.9755e-07 ; scaled +LH1 LP2 1 6.08200e-04 2.07300e-06 +LH1_ LP2 1 0.000430062 1.46583e-06 ; scaled +LH1 LP2_ 1 0.000430062 1.46583e-06 ; scaled +LH1_ LP2_ 1 0.0003041 1.0365e-06 ; scaled +LH1 LP3 1 7.43100e-04 2.53400e-06 +LH1_ LP3 1 0.000525451 1.79181e-06 ; scaled +LH1 LP3_ 1 0.000525451 1.79181e-06 ; scaled +LH1_ LP3_ 1 0.00037155 1.267e-06 ; scaled +LH1 LC3 1 7.67400e-04 2.61600e-06 +LH1_ LC3 1 0.000542634 1.84979e-06 ; scaled +LH1 LC3_ 1 0.000542634 1.84979e-06 ; scaled +LH1_ LC3_ 1 0.0003837 1.308e-06 ; scaled +LH1 LC2 1 6.11800e-04 1.84300e-06 +LH1_ LC2 1 0.000432608 1.3032e-06 ; scaled +LH1 LC2_ 1 0.000432608 1.3032e-06 ; scaled +LH1_ LC2_ 1 0.0003059 9.215e-07 ; scaled +LH2 LH2 1 8.74800e-04 3.10400e-06 +LH2_ LH2 1 0.000618577 2.19486e-06 ; scaled +LH2 LH2_ 1 0.000618577 2.19486e-06 ; scaled +LH2_ LH2_ 1 0.0004374 1.552e-06 ; scaled +LH2 H 1 0.00000e+00 0.00000e+00 +LH2_ H 1 0 0 ; scaled +LH2 H_ 1 0 0 ; scaled +LH2_ H_ 1 0 0 ; scaled +LH2 LP 1 1.00100e-03 3.11900e-06 +LH2_ LP 1 0.000707814 2.20547e-06 ; scaled +LH2 LP_ 1 0.000707814 2.20547e-06 ; scaled +LH2_ LP_ 1 0.0005005 1.5595e-06 ; scaled +LH2 LOS 1 5.29400e-04 8.51200e-07 +LH2_ LOS 1 0.000374342 6.01889e-07 ; scaled +LH2 LOS_ 1 0.000374342 6.01889e-07 ; scaled +LH2_ LOS_ 1 0.0002647 4.256e-07 ; scaled +LH2 LP2 1 8.01600e-04 2.96400e-06 +LH2_ LP2 1 0.000566817 2.09586e-06 ; scaled +LH2 LP2_ 1 0.000566817 2.09586e-06 ; scaled +LH2_ LP2_ 1 0.0004008 1.482e-06 ; scaled +LH2 LP3 1 9.79500e-04 3.62400e-06 +LH2_ LP3 1 0.000692611 2.56255e-06 ; scaled +LH2 LP3_ 1 0.000692611 2.56255e-06 ; scaled +LH2_ LP3_ 1 0.00048975 1.812e-06 ; scaled +LH2 LC3 1 1.01200e-03 3.74200e-06 +LH2_ LC3 1 0.000715592 2.64599e-06 ; scaled +LH2 LC3_ 1 0.000715592 2.64599e-06 ; scaled +LH2_ LC3_ 1 0.000506 1.871e-06 ; scaled +LH2 LC2 1 8.06500e-04 2.63600e-06 +LH2_ LC2 1 0.000570282 1.86393e-06 ; scaled +LH2 LC2_ 1 0.000570282 1.86393e-06 ; scaled +LH2_ LC2_ 1 0.00040325 1.318e-06 ; scaled +H H 1 0.00000e+00 0.00000e+00 +H_ H 1 0 0 ; scaled +H H_ 1 0 0 ; scaled +H_ H_ 1 0 0 ; scaled +H LP 1 0.00000e+00 0.00000e+00 +H_ LP 1 0 0 ; scaled +H LP_ 1 0 0 ; scaled +H_ LP_ 1 0 0 ; scaled +H LOS 1 0.00000e+00 0.00000e+00 +H_ LOS 1 0 0 ; scaled +H LOS_ 1 0 0 ; scaled +H_ LOS_ 1 0 0 ; scaled +H LP2 1 0.00000e+00 0.00000e+00 +H_ LP2 1 0 0 ; scaled +H LP2_ 1 0 0 ; scaled +H_ LP2_ 1 0 0 ; scaled +H LP3 1 0.00000e+00 0.00000e+00 +H_ LP3 1 0 0 ; scaled +H LP3_ 1 0 0 ; scaled +H_ LP3_ 1 0 0 ; scaled +H LC3 1 0.00000e+00 0.00000e+00 +H_ LC3 1 0 0 ; scaled +H LC3_ 1 0 0 ; scaled +H_ LC3_ 1 0 0 ; scaled +H LC2 1 0.00000e+00 0.00000e+00 +H_ LC2 1 0 0 ; scaled +H LC2_ 1 0 0 ; scaled +H_ LC2_ 1 0 0 ; scaled +LP LP 1 1.14500e-03 3.13300e-06 +LP_ LP 1 0.000809637 2.21537e-06 ; scaled +LP LP_ 1 0.000809637 2.21537e-06 ; scaled +LP_ LP_ 1 0.0005725 1.5665e-06 ; scaled +LP LOS 1 6.05500e-04 8.55200e-07 +LP_ LOS 1 0.000428153 6.04718e-07 ; scaled +LP LOS_ 1 0.000428153 6.04718e-07 ; scaled +LP_ LOS_ 1 0.00030275 4.276e-07 ; scaled +LP LP2 1 9.16900e-04 2.97800e-06 +LP_ LP2 1 0.000648346 2.10576e-06 ; scaled +LP LP2_ 1 0.000648346 2.10576e-06 ; scaled +LP_ LP2_ 1 0.00045845 1.489e-06 ; scaled +LP LP3 1 1.12000e-03 3.64100e-06 +LP_ LP3 1 0.00079196 2.57458e-06 ; scaled +LP LP3_ 1 0.00079196 2.57458e-06 ; scaled +LP_ LP3_ 1 0.00056 1.8205e-06 ; scaled +LP LC3 1 1.15700e-03 3.76000e-06 +LP_ LC3 1 0.000818123 2.65872e-06 ; scaled +LP LC3_ 1 0.000818123 2.65872e-06 ; scaled +LP_ LC3_ 1 0.0005785 1.88e-06 ; scaled +LP LC2 1 9.22500e-04 2.64800e-06 +LP_ LC2 1 0.000652306 1.87242e-06 ; scaled +LP LC2_ 1 0.000652306 1.87242e-06 ; scaled +LP_ LC2_ 1 0.00046125 1.324e-06 ; scaled +LOS LOS 1 3.20300e-04 2.33400e-07 +LOS_ LOS 1 0.000226486 1.65039e-07 ; scaled +LOS LOS_ 1 0.000226486 1.65039e-07 ; scaled +LOS_ LOS_ 1 0.00016015 1.167e-07 ; scaled +LOS LP2 1 4.85100e-04 8.12900e-07 +LOS_ LP2 1 0.000343017 5.74807e-07 ; scaled +LOS LP2_ 1 0.000343017 5.74807e-07 ; scaled +LOS_ LP2_ 1 0.00024255 4.0645e-07 ; scaled +LOS LP3 1 5.92700e-04 9.93800e-07 +LOS_ LP3 1 0.000419102 7.02723e-07 ; scaled +LOS LP3_ 1 0.000419102 7.02723e-07 ; scaled +LOS_ LP3_ 1 0.00029635 4.969e-07 ; scaled +LOS LC3 1 6.12100e-04 1.02600e-06 +LOS_ LC3 1 0.00043282 7.25492e-07 ; scaled +LOS LC3_ 1 0.00043282 7.25492e-07 ; scaled +LOS_ LC3_ 1 0.00030605 5.13e-07 ; scaled +LOS LC2 1 4.88000e-04 7.22800e-07 +LOS_ LC2 1 0.000345068 5.11097e-07 ; scaled +LOS LC2_ 1 0.000345068 5.11097e-07 ; scaled +LOS_ LC2_ 1 0.000244 3.614e-07 ; scaled +LP2 LP2 1 7.34600e-04 2.83100e-06 +LP2_ LP2 1 0.000519441 2.00182e-06 ; scaled +LP2 LP2_ 1 0.000519441 2.00182e-06 ; scaled +LP2_ LP2_ 1 0.0003673 1.4155e-06 ; scaled +LP2 LP3 1 8.97500e-04 3.46100e-06 +LP2_ LP3 1 0.000634628 2.4473e-06 ; scaled +LP2 LP3_ 1 0.000634628 2.4473e-06 ; scaled +LP2_ LP3_ 1 0.00044875 1.7305e-06 ; scaled +LP2 LC3 1 9.26900e-04 3.57400e-06 +LP2_ LC3 1 0.000655417 2.5272e-06 ; scaled +LP2 LC3_ 1 0.000655417 2.5272e-06 ; scaled +LP2_ LC3_ 1 0.00046345 1.787e-06 ; scaled +LP2 LC2 1 7.39000e-04 2.51700e-06 +LP2_ LC2 1 0.000522552 1.77979e-06 ; scaled +LP2 LC2_ 1 0.000522552 1.77979e-06 ; scaled +LP2_ LC2_ 1 0.0003695 1.2585e-06 ; scaled +LP3 LP3 1 1.09700e-03 4.23100e-06 +LP3_ LP3 1 0.000775696 2.99177e-06 ; scaled +LP3 LP3_ 1 0.000775696 2.99177e-06 ; scaled +LP3_ LP3_ 1 0.0005485 2.1155e-06 ; scaled +LP3 LC3 1 1.13300e-03 4.36900e-06 +LP3_ LC3 1 0.000801152 3.08935e-06 ; scaled +LP3 LC3_ 1 0.000801152 3.08935e-06 ; scaled +LP3_ LC3_ 1 0.0005665 2.1845e-06 ; scaled +LP3 LC2 1 9.03000e-04 3.07700e-06 +LP3_ LC2 1 0.000638517 2.17577e-06 ; scaled +LP3 LC2_ 1 0.000638517 2.17577e-06 ; scaled +LP3_ LC2_ 1 0.0004515 1.5385e-06 ; scaled +LC3 LC3 1 1.17000e-03 4.51100e-06 +LC3_ LC3 1 0.000827315 3.18976e-06 ; scaled +LC3 LC3_ 1 0.000827315 3.18976e-06 ; scaled +LC3_ LC3_ 1 0.000585 2.2555e-06 ; scaled +LC3 LC2 1 9.32500e-04 3.17700e-06 +LC3_ LC2 1 0.000659377 2.24648e-06 ; scaled +LC3 LC2_ 1 0.000659377 2.24648e-06 ; scaled +LC3_ LC2_ 1 0.00046625 1.5885e-06 ; scaled +LC2 LC2 1 7.43500e-04 2.23800e-06 +LC2_ LC2 1 0.000525734 1.5825e-06 ; scaled +LC2 LC2_ 1 0.000525734 1.5825e-06 ; scaled +LC2_ LC2_ 1 0.00037175 1.119e-06 ; scaled + +[ dihedraltypes ] +LP2 LP2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 +LH2 LH2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 + + +; +; PVPE (1-palmitoyl 2-cis-vaccenate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +PVPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PVPE rtp PVPE q 0.0 + 1 H 1 PVPE H1 1 0.4 1.008 + 2 H 1 PVPE H2 1 0.4 1.008 + 3 H 1 PVPE H3 1 0.4 1.008 + 4 NL 1 PVPE N4 1 -0.5 14.0067 + 5 CH2 1 PVPE C5 1 0.3 14.027 + 6 CH2 1 PVPE C6 2 0.4 14.027 + 7 OA 1 PVPE O7 2 -0.8 15.9994 + 8 P 1 PVPE P8 2 1.7 30.9738 + 9 OM 1 PVPE O9 2 -0.8 15.9994 + 10 OM 1 PVPE O10 2 -0.8 15.9994 + 11 OA 1 PVPE O11 2 -0.7 15.9994 + 12 CH2 1 PVPE C12 3 0.4 14.027 + 13 CH1 1 PVPE C13 3 0.3 13.019 + 14 OE 1 PVPE O14 3 -0.7 15.9994 + 15 CH0 1 PVPE C15 3 0.7 12.011 + 16 O 1 PVPE O16 3 -0.7 15.9994 + 17 CH2 1 PVPE C17 4 0 14.027 + 18 CH2 1 PVPE C18 4 0 14.027 + 19 CH2 1 PVPE C19 5 0 14.027 + 20 CH2 1 PVPE C20 5 0 14.027 + 21 CH2 1 PVPE C21 6 0 14.027 + 22 CH2 1 PVPE C22 6 0 14.027 + 23 CH2 1 PVPE C23 7 0 14.027 + 24 CH2 1 PVPE C24 7 0 14.027 + 25 CH2 1 PVPE C25 8 0 14.027 + 26 CR1 1 PVPE C26 8 0 13.019 + 27 CR1 1 PVPE C27 9 0 13.019 + 28 CH2 1 PVPE C28 9 0 14.027 + 29 CH2 1 PVPE C29 10 0 14.027 + 30 CH2 1 PVPE C30 10 0 14.027 + 31 CH2 1 PVPE C31 11 0 14.027 + 32 CH2 1 PVPE CA1 11 0 14.027 + 33 CH3 1 PVPE CA2 12 0 15.035 + 34 CH2 1 PVPE C32 13 0.5 14.027 + 35 OE 1 PVPE O33 13 -0.7 15.9994 + 36 CH0 1 PVPE C34 13 0.8 12.011 + 37 O 1 PVPE O35 13 -0.6 15.9994 + 38 CH2 1 PVPE C36 14 0 14.027 + 39 CH2 1 PVPE C37 14 0 14.027 + 40 CH2 1 PVPE C38 15 0 14.027 + 41 CH2 1 PVPE C39 15 0 14.027 + 42 CH2 1 PVPE C40 16 0 14.027 + 43 CH2 1 PVPE C41 16 0 14.027 + 44 CH2 1 PVPE C42 17 0 14.027 + 45 CH2 1 PVPE C43 17 0 14.027 + 46 CH2 1 PVPE C44 18 0 14.027 + 47 CH2 1 PVPE C45 18 0 14.027 + 48 CH2 1 PVPE C46 19 0 14.027 + 49 CH2 1 PVPE C47 19 0 14.027 + 50 CH2 1 PVPE C48 20 0 14.027 + 51 CH2 1 PVPE C49 20 0 14.027 + 52 CH3 1 PVPE C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1330 1.1800e+07 ; double bond + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; +; No need for hydrogen pairs +; +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 +; +; No pair around double bond +; +; 25 28 1 +; + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 34 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 34 35 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +; +; double bond parameters below +; +; 23 24 25 26 1 0 3.350 1 +; 23 24 25 26 1 180 1.660 2 +; 23 24 25 26 1 0 7.333 3 +; 24 25 26 27 3 2.885 4.17 7.8 4.4 0.0 0.0 +; 26 27 28 29 3 2.885 4.17 7.8 4.4 0.0 0.0 +; 27 28 29 30 1 0 3.350 1 +; 27 28 29 30 1 180 1.660 2 +; 27 28 29 30 1 0 7.333 3 +; +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 1 6 +26 27 28 29 1 0.000 1 6 +27 28 29 30 1 0.000 5.92 3 +; +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +13 34 35 36 1 0.000 3.77 3 +34 35 36 38 1 180.000 24 2 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +25 26 27 28 2 0.0 167.42309 +36 35 38 37 2 0.0 167.42309 +; +; D-PVPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +PVPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PVPG rtp PVPG q -1.0 + 1 H 1 PVPG H0 1 0.417 1.008 + 2 OA 1 PVPG O1 1 -0.574 15.9994 + 3 CH2 1 PVPG C2 1 0.157 14.027 + 4 CH1 1 PVPG C3 2 0.157 13.019 + 5 OA 1 PVPG O4 2 -0.574 15.9994 + 6 H 1 PVPG H5 2 0.417 1.008 + 7 CH2 1 PVPG C6 3 0.4 14.027 + 8 OA 1 PVPG O7 3 -0.8 15.9994 + 9 P 1 PVPG P8 3 1.7 30.9738 + 10 OM 1 PVPG O9 3 -0.8 15.9994 + 11 OM 1 PVPG O10 3 -0.8 15.9994 + 12 OA 1 PVPG O11 3 -0.7 15.9994 + 13 CH2 1 PVPG C12 4 0.4 14.027 + 14 CH1 1 PVPG C13 4 0.3 13.019 + 15 OE 1 PVPG O14 4 -0.7 15.9994 + 16 CH0 1 PVPG C15 4 0.7 12.011 + 17 O 1 PVPG O16 4 -0.7 15.9994 + 18 CH2 1 PVPG C17 5 0 14.027 + 19 CH2 1 PVPG C18 5 0 14.027 + 20 CH2 1 PVPG C19 6 0 14.027 + 21 CH2 1 PVPG C20 6 0 14.027 + 22 CH2 1 PVPG C21 7 0 14.027 + 23 CH2 1 PVPG C22 7 0 14.027 + 24 CH2 1 PVPG C23 8 0 14.027 + 25 CH2 1 PVPG C24 8 0 14.027 + 26 CH2 1 PVPG C25 9 0 14.027 + 27 CR1 1 PVPG C26 9 0 13.019 + 28 CR1 1 PVPG C27 10 0 13.019 + 29 CH2 1 PVPG C28 10 0 14.027 + 30 CH2 1 PVPG C29 11 0 14.027 + 31 CH2 1 PVPG C30 11 0 14.027 + 32 CH2 1 PVPG C31 12 0 14.027 + 33 CH2 1 PVPG CA1 12 0 14.027 + 34 CH3 1 PVPG CA2 13 0 15.035 + 35 CH2 1 PVPG C32 14 0.5 14.027 + 36 OE 1 PVPG O33 14 -0.7 15.9994 + 37 CH0 1 PVPG C34 14 0.8 12.011 + 38 O 1 PVPG O35 14 -0.6 15.9994 + 39 CH2 1 PVPG C36 15 0 14.027 + 40 CH2 1 PVPG C37 15 0 14.027 + 41 CH2 1 PVPG C38 16 0 14.027 + 42 CH2 1 PVPG C39 16 0 14.027 + 43 CH2 1 PVPG C40 17 0 14.027 + 44 CH2 1 PVPG C41 17 0 14.027 + 45 CH2 1 PVPG C42 18 0 14.027 + 46 CH2 1 PVPG C43 18 0 14.027 + 47 CH2 1 PVPG C44 19 0 14.027 + 48 CH2 1 PVPG C45 19 0 14.027 + 49 CH2 1 PVPG C46 20 0 14.027 + 50 CH2 1 PVPG C47 20 0 14.027 + 51 CH2 1 PVPG C48 21 0 14.027 + 52 CH2 1 PVPG C49 21 0 14.027 + 53 CH3 1 PVPG C50 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1330 1.1800e+07 ; double bond + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 +; +; No pair around double bond +; +; 26 29 1 +; + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 120.00 560.00 ; double bond + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +; +; double bond parameters below +; +24 25 26 27 1 0 3.35 1 +24 25 26 27 1 180 1.66 2 +24 25 26 27 1 0 7.333 3 +25 26 27 28 3 2.885 4.17 7.8 4.4 0 0 +27 28 29 30 3 2.885 4.17 7.8 4.4 0 0 +28 29 30 31 1 0 3.35 1 +28 29 30 31 1 180 1.66 2 +28 29 30 31 1 0 7.333 3 +; +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 1 6 +27 28 29 30 1 0.000 1 6 +28 29 30 31 1 0.000 5.92 3 +; +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +14 35 36 37 1 0.000 3.77 3 +35 36 37 39 1 180.000 24 2 +36 37 39 40 1 0.000 1 6 +37 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG +13 35 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +26 27 28 29 2 0.0 167.42309 +37 36 39 38 2 0.0 167.42309 + +; +; POPC (1-palmitoyl 2-cis-oleate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPC rtp POPC q 0.0 +1 CH3_ 1 POPC C1 1 0.282843 15.035 ; qtot 0.4 +2 CH3_ 1 POPC C2 1 0.282843 15.035 ; qtot 0.8 +3 CH3_ 1 POPC C3 1 0.282843 15.035 ; qtot 1.2 +4 NL_ 1 POPC N4 1 -0.353553 14.0067 ; qtot 0.7 +5 CH2_ 1 POPC C5 1 0.212132 14.027 ; qtot 1 +6 CH2_ 1 POPC C6 2 0.282843 14.027 ; qtot 1.4 +7 OA_ 1 POPC O7 2 -0.565685 15.9994 ; qtot 0.6 +8 P_ 1 POPC P8 2 1.20208 30.9738 ; qtot 2.3 +9 OM_ 1 POPC O9 2 -0.565685 15.9994 ; qtot 1.5 +10 OM_ 1 POPC O10 2 -0.565685 15.9994 ; qtot 0.7 +11 OA_ 1 POPC O11 2 -0.494975 15.9994 ; qtot 0 +12 CH2_ 1 POPC C12 3 0.282843 14.027 ; qtot 0.4 +13 CH1_ 1 POPC C13 3 0.212132 13.019 ; qtot 0.7 +14 OE_ 1 POPC O14 3 -0.494975 15.9994 ; qtot 0 +15 CH0_ 1 POPC C15 3 0.494975 12.011 ; qtot 0.7 +16 O_ 1 POPC O16 3 -0.494975 15.9994 ; qtot 0 +17 CH2_ 1 POPC C17 4 0 14.027 ; qtot 0 +18 CH2_ 1 POPC C18 4 0 14.027 ; qtot 0 +19 CH2_ 1 POPC C19 5 0 14.027 ; qtot 0 +20 CH2_ 1 POPC C20 5 0 14.027 ; qtot 0 +21 CH2_ 1 POPC C21 6 0 14.027 ; qtot 0 +22 CH2_ 1 POPC C22 6 0 14.027 ; qtot 0 +23 CH2_ 1 POPC C23 7 0 14.027 ; qtot 0 +24 CR1_ 1 POPC C24 7 0 13.019 ; qtot 0 ; double bond +25 CR1_ 1 POPC C25 8 0 13.019 ; qtot 0 ; double bond +26 CH2_ 1 POPC C26 8 0 14.027 ; qtot 0 +27 CH2_ 1 POPC C27 9 0 14.027 ; qtot 0 +28 CH2_ 1 POPC C28 9 0 14.027 ; qtot 0 +29 CH2_ 1 POPC C29 10 0 14.027 ; qtot 0 +30 CH2_ 1 POPC C30 10 0 14.027 ; qtot 0 +31 CH2_ 1 POPC C31 11 0 14.027 ; qtot 0 +32 CH2_ 1 POPC CA1 11 0 14.027 ; qtot 0 +33 CH3_ 1 POPC CA2 12 0 15.035 ; qtot 0 +34 CH2_ 1 POPC C32 13 0.353553 14.027 ; qtot 0.5 +35 OE_ 1 POPC O33 13 -0.494975 15.9994 ; qtot -0.2 +36 CH0_ 1 POPC C34 13 0.565685 12.011 ; qtot 0.6 +37 O_ 1 POPC O35 13 -0.424264 15.9994 ; qtot 0 +38 CH2_ 1 POPC C36 14 0 14.027 ; qtot 0 +39 CH2_ 1 POPC C37 14 0 14.027 ; qtot 0 +40 CH2_ 1 POPC C38 15 0 14.027 ; qtot 0 +41 CH2_ 1 POPC C39 15 0 14.027 ; qtot 0 +42 CH2_ 1 POPC C40 16 0 14.027 ; qtot 0 +43 CH2_ 1 POPC C41 16 0 14.027 ; qtot 0 +44 CH2_ 1 POPC C42 17 0 14.027 ; qtot 0 +45 CH2_ 1 POPC C43 17 0 14.027 ; qtot 0 +46 CH2_ 1 POPC C44 18 0 14.027 ; qtot 0 +47 CH2_ 1 POPC C45 18 0 14.027 ; qtot 0 +48 CH2_ 1 POPC C46 19 0 14.027 ; qtot 0 +49 CH2_ 1 POPC C47 19 0 14.027 ; qtot 0 +50 CH2_ 1 POPC C48 20 0 14.027 ; qtot 0 +51 CH2_ 1 POPC C49 20 0 14.027 ; qtot 0 +52 CH3_ 1 POPC C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1330 1.1800e+07 ; double bond + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 +; +; No pair around double bond +; +; 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 120.00 560.00 ; double bond + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 1.885 3 +4 5 6 7 1 180.000 2.93 1 +4 5 6 7 1 0.000 4.31 3 +5 6 7 8 1 0.000 1.885 3 +6 7 8 11 1 0.000 2.545 2 +6 7 8 11 1 0.000 1.595 3 +7 8 11 12 1 0.000 2.545 2 +7 8 11 12 1 0.000 1.595 3 +8 11 12 13 1 0.000 1.885 3 +11 12 13 34 1 0.000 2.96 3 +12 13 14 15 1 0.000 1.885 3 +12 13 34 35 1 0.000 2.96 3 +13 14 15 17 1 180.000 12 2 +14 15 17 18 1 0.000 0.5 6 +15 17 18 19 1 0.000 2.96 3 +17 18 19 20 1 0.000 2.96 3 +18 19 20 21 1 0.000 2.96 3 +19 20 21 22 1 0.000 2.96 3 +20 21 22 23 1 0.000 2.96 3 + +21 22 23 24 1 0.000 2.96 3 +22 23 24 25 1 0.000 0.5 6 +24 25 26 27 1 0.000 0.5 6 +25 26 27 28 1 0.000 2.96 3 + +26 27 28 29 1 0.000 2.96 3 +27 28 29 30 1 0.000 2.96 3 +28 29 30 31 1 0.000 2.96 3 +29 30 31 32 1 0.000 2.96 3 +30 31 32 33 1 0.000 2.96 3 +13 34 35 36 1 0.000 1.885 3 +34 35 36 38 1 180.000 12 2 +35 36 38 39 1 0.000 0.5 6 +36 38 39 40 1 0.000 2.96 3 +38 39 40 41 1 0.000 2.96 3 +39 40 41 42 1 0.000 2.96 3 +40 41 42 43 1 0.000 2.96 3 +41 42 43 44 1 0.000 2.96 3 +42 43 44 45 1 0.000 2.96 3 +43 44 45 46 1 0.000 2.96 3 +44 45 46 47 1 0.000 2.96 3 +45 46 47 48 1 0.000 2.96 3 +46 47 48 49 1 0.000 2.96 3 +47 48 49 50 1 0.000 2.96 3 +48 49 50 51 1 0.000 2.96 3 +49 50 51 52 1 0.000 2.96 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 167.423085 +15 14 17 16 2 0.0 83.711545 +23 24 25 26 2 0.0 83.711545 ; double bond +36 35 38 37 2 0.0 83.711545 +; +; POPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPE and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPE rtp POPE q 0.0 + 1 H 1 POPE H1 1 0.4 1.008 + 2 H 1 POPE H2 1 0.4 1.008 + 3 H 1 POPE H3 1 0.4 1.008 + 4 NL 1 POPE N4 1 -0.5 14.0067 + 5 CH2 1 POPE C5 1 0.3 14.027 + 6 CH2 1 POPE C6 2 0.4 14.027 + 7 OA 1 POPE O7 2 -0.8 15.9994 + 8 P 1 POPE P8 2 1.7 30.9738 + 9 OM 1 POPE O9 2 -0.8 15.9994 + 10 OM 1 POPE O10 2 -0.8 15.9994 + 11 OA 1 POPE O11 2 -0.7 15.9994 + 12 CH2 1 POPE C12 3 0.4 14.027 + 13 CH1 1 POPE C13 3 0.3 13.019 + 14 OE 1 POPE O14 3 -0.7 15.9994 + 15 CH0 1 POPE C15 3 0.7 12.011 + 16 O 1 POPE O16 3 -0.7 15.9994 + 17 CH2 1 POPE C17 4 0 14.027 + 18 CH2 1 POPE C18 4 0 14.027 + 19 CH2 1 POPE C19 5 0 14.027 + 20 CH2 1 POPE C20 5 0 14.027 + 21 CH2 1 POPE C21 6 0 14.027 + 22 CH2 1 POPE C22 6 0 14.027 + 23 CH2 1 POPE C23 7 0 14.027 + 24 CR1 1 POPE C24 7 0 13.019 + 25 CR1 1 POPE C25 8 0 13.019 + 26 CH2 1 POPE C26 8 0 14.027 + 27 CH2 1 POPE C27 9 0 14.027 + 28 CH2 1 POPE C28 9 0 14.027 + 29 CH2 1 POPE C29 10 0 14.027 + 30 CH2 1 POPE C30 10 0 14.027 + 31 CH2 1 POPE C31 11 0 14.027 + 32 CH2 1 POPE CA1 11 0 14.027 + 33 CH3 1 POPE CA2 12 0 15.035 + 34 CH2 1 POPE C32 13 0.5 14.027 + 35 OE 1 POPE O33 13 -0.7 15.9994 + 36 CH0 1 POPE C34 13 0.8 12.011 + 37 O 1 POPE O35 13 -0.6 15.9994 + 38 CH2 1 POPE C36 14 0 14.027 + 39 CH2 1 POPE C37 14 0 14.027 + 40 CH2 1 POPE C38 15 0 14.027 + 41 CH2 1 POPE C39 15 0 14.027 + 42 CH2 1 POPE C40 16 0 14.027 + 43 CH2 1 POPE C41 16 0 14.027 + 44 CH2 1 POPE C42 17 0 14.027 + 45 CH2 1 POPE C43 17 0 14.027 + 46 CH2 1 POPE C44 18 0 14.027 + 47 CH2 1 POPE C45 18 0 14.027 + 48 CH2 1 POPE C46 19 0 14.027 + 49 CH2 1 POPE C47 19 0 14.027 + 50 CH2 1 POPE C48 20 0 14.027 + 51 CH2 1 POPE C49 20 0 14.027 + 52 CH3 1 POPE C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1330 1.1800e+07 ; double bond + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; +; No need for hydrogen pairs +; +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 +; +; No pair around double bond +; +; 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 120.00 560.00 ; double bond + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 34 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 34 35 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 + +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 1 6 +24 25 26 27 1 0.000 1 6 +25 26 27 28 1 0.000 5.92 3 + +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +13 34 35 36 1 0.000 3.77 3 +34 35 36 38 1 180.000 24 2 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +23 24 25 26 2 0.0 167.42309 ; double bond +36 35 38 37 2 0.0 167.42309 +; +; D-POPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPG rtp POPG q -1.0 + 1 H 1 POPG H0 1 0.417 1.008 + 2 OA 1 POPG O1 1 -0.574 15.9994 + 3 CH2 1 POPG C2 1 0.157 14.027 + 4 CH1 1 POPG C3 2 0.157 13.019 + 5 OA 1 POPG O4 2 -0.574 15.9994 + 6 H 1 POPG H5 2 0.417 1.008 + 7 CH2 1 POPG C6 3 0.4 14.027 + 8 OA 1 POPG O7 3 -0.8 15.9994 + 9 P 1 POPG P8 3 1.7 30.9738 + 10 OM 1 POPG O9 3 -0.8 15.9994 + 11 OM 1 POPG O10 3 -0.8 15.9994 + 12 OA 1 POPG O11 3 -0.7 15.9994 + 13 CH2 1 POPG C12 4 0.4 14.027 + 14 CH1 1 POPG C13 4 0.3 13.019 + 15 OE 1 POPG O14 4 -0.7 15.9994 + 16 CH0 1 POPG C15 4 0.7 12.011 + 17 O 1 POPG O16 4 -0.7 15.9994 + 18 CH2 1 POPG C17 5 0 14.027 + 19 CH2 1 POPG C18 5 0 14.027 + 20 CH2 1 POPG C19 6 0 14.027 + 21 CH2 1 POPG C20 6 0 14.027 + 22 CH2 1 POPG C21 7 0 14.027 + 23 CH2 1 POPG C22 7 0 14.027 + 24 CH2 1 POPG C23 8 0 14.027 + 25 CR1 1 POPG C24 8 0 13.019 + 26 CR1 1 POPG C25 9 0 13.019 + 27 CH2 1 POPG C26 9 0 14.027 + 28 CH2 1 POPG C27 10 0 14.027 + 29 CH2 1 POPG C28 10 0 14.027 + 30 CH2 1 POPG C29 11 0 14.027 + 31 CH2 1 POPG C30 11 0 14.027 + 32 CH2 1 POPG C31 12 0 14.027 + 33 CH2 1 POPG CA1 12 0 14.027 + 34 CH3 1 POPG CA2 13 0 15.035 + 35 CH2 1 POPG C32 14 0.5 14.027 + 36 OE 1 POPG O33 14 -0.7 15.9994 + 37 CH0 1 POPG C34 14 0.8 12.011 + 38 O 1 POPG O35 14 -0.6 15.9994 + 39 CH2 1 POPG C36 15 0 14.027 + 40 CH2 1 POPG C37 15 0 14.027 + 41 CH2 1 POPG C38 16 0 14.027 + 42 CH2 1 POPG C39 16 0 14.027 + 43 CH2 1 POPG C40 17 0 14.027 + 44 CH2 1 POPG C41 17 0 14.027 + 45 CH2 1 POPG C42 18 0 14.027 + 46 CH2 1 POPG C43 18 0 14.027 + 47 CH2 1 POPG C44 19 0 14.027 + 48 CH2 1 POPG C45 19 0 14.027 + 49 CH2 1 POPG C46 20 0 14.027 + 50 CH2 1 POPG C47 20 0 14.027 + 51 CH2 1 POPG C48 21 0 14.027 + 52 CH2 1 POPG C49 21 0 14.027 + 53 CH3 1 POPG C50 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1330 1.1800e+07 ; double bond + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 +; +; No pair around double bond +; +; 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +; +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 1 6 +25 26 27 28 1 0.000 1 6 +26 27 28 29 1 0.000 5.92 3 +; +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +14 35 36 37 1 0.000 3.77 3 +35 36 37 39 1 180.000 24 2 +36 37 39 40 1 0.000 1 6 +37 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG +13 35 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +24 25 26 27 2 0.0 167.42309 +37 36 39 38 2 0.0 167.42309 + + +; +; CARD cardiolipin (1-palmitoyl, 2- cis-vaccenate, 3-palmitoyl, 4-cis-vaccenate diphosphatidylglycerol) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; This is the R/S/S stereoisomer (as in Rog et al. but not Dahlberg et al.). +; +; This is made from the combination of two PVPG molecules (both in this topology and in E. coli). +; +[ moleculetype ] +; Name nrexcl +CARD 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 CARD rtp CARD q -2.0 + 1 CH3 1 CARD C50' 1 0 15.035 + 2 CH2 1 CARD C49' 2 0 14.027 + 3 CH2 1 CARD C48' 2 0 14.027 + 4 CH2 1 CARD C47' 3 0 14.027 + 5 CH2 1 CARD C46' 3 0 14.027 + 6 CH2 1 CARD C45' 4 0 14.027 + 7 CH2 1 CARD C44' 4 0 14.027 + 8 CH2 1 CARD C43' 5 0 14.027 + 9 CH2 1 CARD C42' 5 0 14.027 + 10 CH2 1 CARD C41' 6 0 14.027 + 11 CH2 1 CARD C40' 6 0 14.027 + 12 CH2 1 CARD C39' 7 0 14.027 + 13 CH2 1 CARD C38' 7 0 14.027 + 14 CH2 1 CARD C37' 8 0 14.027 + 15 CH2 1 CARD C36' 8 0 14.027 + 16 O 1 CARD O35' 9 -0.6 15.9994 + 17 CH0 1 CARD C34' 9 0.8 12.011 + 18 OE 1 CARD O33' 9 -0.7 15.9994 + 19 CH2 1 CARD C32' 9 0.5 14.027 + 20 CH3 1 CARD CA2' 10 0 15.035 + 21 CH2 1 CARD CA1' 11 0 14.027 + 22 CH2 1 CARD C31' 11 0 14.027 + 23 CH2 1 CARD C30' 12 0 14.027 + 24 CH2 1 CARD C29' 12 0 14.027 + 25 CH2 1 CARD C28' 13 0 14.027 + 26 CR1 1 CARD C27' 13 0 13.019 + 27 CR1 1 CARD C26' 14 0 13.019 + 28 CH2 1 CARD C25' 14 0 14.027 + 29 CH2 1 CARD C24' 15 0 14.027 + 30 CH2 1 CARD C23' 15 0 14.027 + 31 CH2 1 CARD C22' 16 0 14.027 + 32 CH2 1 CARD C21' 16 0 14.027 + 33 CH2 1 CARD C20' 17 0 14.027 + 34 CH2 1 CARD C19' 17 0 14.027 + 35 CH2 1 CARD C18' 18 0 14.027 + 36 CH2 1 CARD C17' 18 0 14.027 + 37 O 1 CARD O16' 19 -0.7 15.9994 + 38 CH0 1 CARD C15' 19 0.7 12.011 + 39 OE 1 CARD O14' 19 -0.7 15.9994 + 40 CH1 1 CARD C13' 19 0.3 13.019 + 41 CH2 1 CARD C12' 19 0.4 14.027 + 42 OA 1 CARD O11' 20 -0.7 15.9994 + 43 OM 1 CARD O10' 20 -0.8 15.9994 + 44 OM 1 CARD O9' 20 -0.8 15.9994 + 45 P 1 CARD P8' 20 1.7 30.9738 + 46 OA 1 CARD O7' 20 -0.8 15.9994 + 47 CH2 1 CARD C6' 20 0.4 14.027 + 48 CH1 1 CARD C3 21 0.157 13.019 + 49 OA 1 CARD O4 21 -0.574 15.9994 + 50 H 1 CARD H5 21 0.417 1.008 + 51 CH2 1 CARD C6 22 0.4 14.027 + 52 OA 1 CARD O7 22 -0.8 15.9994 + 53 P 1 CARD P8 22 1.7 30.9738 + 54 OM 1 CARD O9 22 -0.8 15.9994 + 55 OM 1 CARD O10 22 -0.8 15.9994 + 56 OA 1 CARD O11 22 -0.7 15.9994 + 57 CH2 1 CARD C12 23 0.4 14.027 + 58 CH1 1 CARD C13 23 0.3 13.019 + 59 OE 1 CARD O14 23 -0.7 15.9994 + 60 CH0 1 CARD C15 23 0.7 12.011 + 61 O 1 CARD O16 23 -0.7 15.9994 + 62 CH2 1 CARD C17 24 0 14.027 + 63 CH2 1 CARD C18 24 0 14.027 + 64 CH2 1 CARD C19 25 0 14.027 + 65 CH2 1 CARD C20 25 0 14.027 + 66 CH2 1 CARD C21 26 0 14.027 + 67 CH2 1 CARD C22 26 0 14.027 + 68 CH2 1 CARD C23 27 0 14.027 + 69 CH2 1 CARD C24 27 0 14.027 + 70 CH2 1 CARD C25 28 0 14.027 + 71 CR1 1 CARD C26 28 0 13.019 + 72 CR1 1 CARD C27 29 0 13.019 + 73 CH2 1 CARD C28 29 0 14.027 + 74 CH2 1 CARD C29 30 0 14.027 + 75 CH2 1 CARD C30 30 0 14.027 + 76 CH2 1 CARD C31 31 0 14.027 + 77 CH2 1 CARD CA1 31 0 14.027 + 78 CH3 1 CARD CA2 32 0 15.035 + 79 CH2 1 CARD C32 33 0.5 14.027 + 80 OE 1 CARD O33 33 -0.7 15.9994 + 81 CH0 1 CARD C34 33 0.8 12.011 + 82 O 1 CARD O35 33 -0.6 15.9994 + 83 CH2 1 CARD C36 34 0 14.027 + 84 CH2 1 CARD C37 34 0 14.027 + 85 CH2 1 CARD C38 35 0 14.027 + 86 CH2 1 CARD C39 35 0 14.027 + 87 CH2 1 CARD C40 36 0 14.027 + 88 CH2 1 CARD C41 36 0 14.027 + 89 CH2 1 CARD C42 37 0 14.027 + 90 CH2 1 CARD C43 37 0 14.027 + 91 CH2 1 CARD C44 38 0 14.027 + 92 CH2 1 CARD C45 38 0 14.027 + 93 CH2 1 CARD C46 39 0 14.027 + 94 CH2 1 CARD C47 39 0 14.027 + 95 CH2 1 CARD C48 40 0 14.027 + 96 CH2 1 CARD C49 40 0 14.027 + 97 CH3 1 CARD C50 41 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1530 7.1500e+06 + 2 3 2 0.1530 7.1500e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1530 7.1500e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 17 2 0.1480 7.6400e+06 + 16 17 2 0.1230 1.6600e+07 + 17 18 2 0.1330 1.1800e+07 + 18 19 2 0.1430 8.1800e+06 + 19 40 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1330 1.1800e+07 ; double bond + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 38 2 0.1480 7.6400e+06 + 37 38 2 0.1230 1.6600e+07 + 38 39 2 0.1330 1.1800e+07 + 39 40 2 0.1430 8.1800e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1430 8.1800e+06 + 42 45 2 0.1610 4.8400e+06 + 43 45 2 0.1480 8.6000e+06 + 44 45 2 0.1480 8.6000e+06 + 45 46 2 0.1610 4.8400e+06 + 46 47 2 0.1430 8.1800e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1430 8.1800e+06 + 48 51 2 0.1530 7.1500e+06 + 49 50 2 0.1000 1.5700e+07 + 51 52 2 0.1430 8.1800e+06 + 52 53 2 0.1610 4.8400e+06 + 53 54 2 0.1480 8.6000e+06 + 53 55 2 0.1480 8.6000e+06 + 53 56 2 0.1610 4.8400e+06 + 56 57 2 0.1430 8.1800e+06 + 57 58 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 79 2 0.1530 7.1500e+06 + 59 60 2 0.1330 1.1800e+07 + 60 61 2 0.1230 1.6600e+07 + 60 62 2 0.1480 7.6400e+06 + 62 63 2 0.1530 7.1500e+06 + 63 64 2 0.1530 7.1500e+06 + 64 65 2 0.1530 7.1500e+06 + 65 66 2 0.1530 7.1500e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1530 7.1500e+06 + 68 69 2 0.1530 7.1500e+06 + 69 70 2 0.1530 7.1500e+06 + 70 71 2 0.1530 7.1500e+06 + 71 72 2 0.1330 1.1800e+07 ; double bond + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1530 7.1500e+06 + 74 75 2 0.1530 7.1500e+06 + 75 76 2 0.1530 7.1500e+06 + 76 77 2 0.1530 7.1500e+06 + 77 78 2 0.1530 7.1500e+06 + 79 80 2 0.1430 8.1800e+06 + 80 81 2 0.1330 1.1800e+07 + 81 82 2 0.1230 1.6600e+07 + 81 83 2 0.1480 7.6400e+06 + 83 84 2 0.1530 7.1500e+06 + 84 85 2 0.1530 7.1500e+06 + 85 86 2 0.1530 7.1500e+06 + 86 87 2 0.1530 7.1500e+06 + 87 88 2 0.1530 7.1500e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1530 7.1500e+06 + 90 91 2 0.1530 7.1500e+06 + 91 92 2 0.1530 7.1500e+06 + 92 93 2 0.1530 7.1500e+06 + 93 94 2 0.1530 7.1500e+06 + 94 95 2 0.1530 7.1500e+06 + 95 96 2 0.1530 7.1500e+06 + 96 97 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 7 10 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 17 1 + 14 16 1 + 14 18 1 + 15 19 1 + 16 19 1 + 17 40 1 + 18 39 1 + 18 41 1 + 19 38 1 + 19 42 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 +; +; No pair around double bond +; +; 25 28 1 +; + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 34 38 1 + 35 37 1 + 35 39 1 + 36 40 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 45 1 + 41 43 1 + 41 44 1 + 41 46 1 + 42 47 1 + 43 47 1 + 44 47 1 + 45 48 1 + 46 49 1 + 46 51 1 + 47 50 1 + 47 52 1 + 48 53 1 + 49 52 1 + 50 51 1 + 51 54 1 + 51 55 1 + 51 56 1 + 52 57 1 + 53 58 1 + 54 57 1 + 55 57 1 + 56 59 1 + 56 79 1 + 57 60 1 + 57 80 1 + 58 61 1 + 58 62 1 + 58 81 1 + 59 63 1 + 59 80 1 + 60 64 1 + 60 79 1 + 61 63 1 + 62 65 1 + 63 66 1 + 64 67 1 + 65 68 1 + 66 69 1 + 67 70 1 + 68 71 1 + 69 72 1 +; +; No pair around double bond +; +; 70 73 1 +; + 71 74 1 + 72 75 1 + 73 76 1 + 74 77 1 + 75 78 1 + 79 82 1 + 79 83 1 + 80 84 1 + 81 85 1 + 82 84 1 + 83 86 1 + 84 87 1 + 85 88 1 + 86 89 1 + 87 90 1 + 88 91 1 + 89 92 1 + 90 93 1 + 91 94 1 + 92 95 1 + 93 96 1 + 94 97 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 111.00 530.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 111.00 530.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 17 2 111.00 530.00 + 15 17 16 2 125.00 750.00 + 15 17 18 2 113.00 545.00 + 16 17 18 2 122.00 700.00 + 17 18 19 2 117.00 635.00 + 18 19 40 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 38 2 111.00 530.00 + 36 38 37 2 125.00 750.00 + 36 38 39 2 113.00 545.00 + 37 38 39 2 122.00 700.00 + 38 39 40 2 117.00 635.00 + 19 40 39 2 109.50 520.00 + 19 40 41 2 109.50 520.00 + 39 40 41 2 109.50 520.00 + 40 41 42 2 111.00 530.00 + 41 42 45 2 120.00 530.00 + 42 45 43 2 109.60 450.00 + 42 45 44 2 109.60 450.00 + 42 45 46 2 103.00 420.00 + 43 45 44 2 120.00 780.00 + 43 45 46 2 109.60 450.00 + 44 45 46 2 109.60 450.00 + 45 46 47 2 120.00 530.00 + 46 47 48 2 109.50 520.00 + 47 48 49 2 109.50 520.00 + 47 48 51 2 109.50 520.00 + 49 48 51 2 109.50 520.00 + 48 49 50 2 109.50 450.00 + 48 51 52 2 109.50 520.00 + 51 52 53 2 120.00 530.00 + 52 53 54 2 109.60 450.00 + 52 53 55 2 109.60 450.00 + 52 53 56 2 103.00 420.00 + 54 53 55 2 120.00 780.00 + 54 53 56 2 109.60 450.00 + 55 53 56 2 109.60 450.00 + 53 56 57 2 120.00 530.00 + 56 57 58 2 111.00 530.00 + 57 58 59 2 109.50 520.00 + 57 58 79 2 109.50 520.00 + 59 58 79 2 109.50 520.00 + 58 59 60 2 117.00 635.00 + 59 60 61 2 122.00 700.00 + 59 60 62 2 113.00 545.00 + 61 60 62 2 125.00 750.00 + 60 62 63 2 111.00 530.00 + 62 63 64 2 111.00 530.00 + 63 64 65 2 111.00 530.00 + 64 65 66 2 111.00 530.00 + 65 66 67 2 111.00 530.00 + 66 67 68 2 111.00 530.00 + 67 68 69 2 111.00 530.00 + 68 69 70 2 111.00 530.00 + 69 70 71 2 111.00 530.00 + 70 71 72 2 120.00 560.00 ; double bond + 71 72 73 2 120.00 560.00 ; double bond + 72 73 74 2 111.00 530.00 + 73 74 75 2 111.00 530.00 + 74 75 76 2 111.00 530.00 + 75 76 77 2 111.00 530.00 + 76 77 78 2 111.00 530.00 + 58 79 80 2 111.00 530.00 + 79 80 81 2 117.00 635.00 + 80 81 82 2 122.00 700.00 + 80 81 83 2 113.00 545.00 + 82 81 83 2 125.00 750.00 + 81 83 84 2 111.00 530.00 + 83 84 85 2 111.00 530.00 + 84 85 86 2 111.00 530.00 + 85 86 87 2 111.00 530.00 + 86 87 88 2 111.00 530.00 + 87 88 89 2 111.00 530.00 + 88 89 90 2 111.00 530.00 + 89 90 91 2 111.00 530.00 + 90 91 92 2 111.00 530.00 + 91 92 93 2 111.00 530.00 + 92 93 94 2 111.00 530.00 + 93 94 95 2 111.00 530.00 + 94 95 96 2 111.00 530.00 + 95 96 97 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 5.92 3 +2 3 4 5 1 0.000 5.92 3 +3 4 5 6 1 0.000 5.92 3 +4 5 6 7 1 0.000 5.92 3 +5 6 7 8 1 0.000 5.92 3 +6 7 8 9 1 0.000 5.92 3 +7 8 9 10 1 0.000 5.92 3 +8 9 10 11 1 0.000 5.92 3 +9 10 11 12 1 0.000 5.92 3 +10 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 17 1 0.000 5.92 3 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 180.000 24 2 +17 18 19 40 1 0.000 3.77 3 +18 19 40 41 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +; +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 1 6 +26 27 28 29 1 0.000 1 6 +27 28 29 30 1 0.000 5.92 3 +; +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +32 33 34 35 1 0.000 5.92 3 +33 34 35 36 1 0.000 5.92 3 +34 35 36 38 1 0.000 5.92 3 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 180.000 24 2 +38 39 40 41 1 0.000 3.77 3 +19 40 41 42 1 0.000 5.92 3 +40 41 42 45 1 0.000 3.77 3 +41 42 45 46 1 0.000 3.19 3 +41 42 45 46 1 0.000 5.09 2 +42 45 46 47 1 0.000 3.19 3 +42 45 46 47 1 0.000 5.09 2 +45 46 47 48 1 0.000 3.77 3 +46 47 48 51 1 0.000 5.92 3 +47 48 49 50 1 0.000 1.26 3 +47 48 51 52 1 0.000 5.92 3 +48 51 52 53 1 0.000 3.77 3 +51 52 53 56 1 0.000 5.09 2 +51 52 53 56 1 0.000 3.19 3 +52 53 56 57 1 0.000 5.09 2 +52 53 56 57 1 0.000 3.19 3 +53 56 57 58 1 0.000 3.77 3 +56 57 58 79 1 0.000 5.92 3 +57 58 59 60 1 0.000 3.77 3 +57 58 79 80 1 0.000 5.92 3 +58 59 60 62 1 180.000 24 2 +59 60 62 63 1 0.000 1 6 +60 62 63 64 1 0.000 5.92 3 +62 63 64 65 1 0.000 5.92 3 +63 64 65 66 1 0.000 5.92 3 +64 65 66 67 1 0.000 5.92 3 +65 66 67 68 1 0.000 5.92 3 +66 67 68 69 1 0.000 5.92 3 +67 68 69 70 1 0.000 5.92 3 +; +68 69 70 71 1 0.000 5.92 3 +69 70 71 72 1 0.000 1 6 +71 72 73 74 1 0.000 1 6 +72 73 74 75 1 0.000 5.92 3 +; +73 74 75 76 1 0.000 5.92 3 +74 75 76 77 1 0.000 5.92 3 +75 76 77 78 1 0.000 5.92 3 +58 79 80 81 1 0.000 3.77 3 +79 80 81 83 1 180.000 24 2 +80 81 83 84 1 0.000 1 6 +81 83 84 85 1 0.000 5.92 3 +83 84 85 86 1 0.000 5.92 3 +84 85 86 87 1 0.000 5.92 3 +85 86 87 88 1 0.000 5.92 3 +86 87 88 89 1 0.000 5.92 3 +87 88 89 90 1 0.000 5.92 3 +88 89 90 91 1 0.000 5.92 3 +89 90 91 92 1 0.000 5.92 3 +90 91 92 93 1 0.000 5.92 3 +91 92 93 94 1 0.000 5.92 3 +92 93 94 95 1 0.000 5.92 3 +93 94 95 96 1 0.000 5.92 3 +94 95 96 97 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +16 15 18 17 2 0.0 167.42309 +25 26 27 28 2 0.0 167.42309 +37 36 39 38 2 0.0 167.42309 +40 39 19 41 2 35.26439 334.84617 ; R +47 49 51 48 2 35.26439 334.84617 ; S (well, not a true chiral centre in CARD) +57 59 79 58 2 35.26439 334.84617 ; S +60 59 62 61 2 0.0 167.42309 +70 71 72 73 2 0.0 167.42309 +81 80 83 82 2 0.0 167.42309 + + + +[ moleculetype ] +; Name nrexcl +CHOL 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH2r 1 CHOL C1 1 0.000 14.0270 + 2 CH2r 1 CHOL C2 1 0.000 14.0270 + 3 CH1 1 CHOL C3 1 0.250 13.0190 + 4 OA 1 CHOL O1 1 -0.650 15.9994 + 5 H 1 CHOL HO1 1 0.400 1.0080 + 6 CH2r 1 CHOL C4 1 0.000 14.0270 + 7 C 1 CHOL C5 2 0.100 12.0110 + 8 CR1 1 CHOL C6 2 -0.100 13.0190 + 9 CH2r 1 CHOL C7 2 0.000 14.0270 + 10 CH1 1 CHOL C8 2 0.000 13.0190 + 11 CH1 1 CHOL C9 2 0.000 13.0190 + 12 CH0 1 CHOL C10 2 0.000 12.0110 + 13 CH3 1 CHOL C19 2 0.000 15.0350 + 14 CH2r 1 CHOL C11 3 0.000 14.0270 + 15 CH1 1 CHOL C14 3 0.000 13.0190 + 16 CH2r 1 CHOL C12 3 0.000 14.0270 + 17 CH0 1 CHOL C13 3 0.000 12.0110 + 18 CH3 1 CHOL C18 3 0.000 15.0350 + 19 CH2r 1 CHOL C15 4 0.000 14.0270 + 20 CH2r 1 CHOL C16 4 0.000 14.0270 + 21 CH1 1 CHOL C17 4 0.000 13.0190 + 22 CH1 1 CHOL C20 5 0.000 13.0190 + 23 CH3 1 CHOL C21 5 0.000 15.0350 + 24 CH2 1 CHOL C22 5 0.000 14.0270 + 25 CH2 1 CHOL C23 5 0.000 14.0270 + 26 CH2 1 CHOL C24 5 0.000 14.0270 + 27 CH1 1 CHOL C25 5 0.000 13.0190 + 28 CH3 1 CHOL C26 5 0.000 15.0350 + 29 CH3 1 CHOL C27 5 0.000 15.0350 +; total charge of the molecule: 0.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.1530 7.1500e+06 + 1 12 2 0.1530 7.1500e+06 + 2 3 2 0.1530 7.1500e+06 + 3 4 2 0.1430 8.1800e+06 + 3 6 2 0.1530 7.1500e+06 + 4 5 2 0.1000 1.5700e+07 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1330 1.1800e+07 + 7 12 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 10 15 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 11 14 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 14 16 2 0.1530 7.1500e+06 + 15 17 2 0.1530 7.1500e+06 + 15 19 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 17 21 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 22 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 29 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 4 1 + 1 6 1 + 1 8 1 + 1 10 1 + 1 14 1 + 2 5 1 + 2 7 1 + 2 11 1 + 2 13 1 + 3 8 1 + 3 12 1 + 4 7 1 + 5 6 1 + 6 11 1 + 6 13 1 + 7 10 1 + 7 14 1 + 8 11 1 + 8 13 1 + 8 15 1 + 9 14 1 + 9 17 1 + 9 19 1 + 10 13 1 + 10 16 1 + 10 18 1 + 10 20 1 + 10 21 1 + 11 17 1 + 11 19 1 + 12 15 1 + 12 16 1 + 13 14 1 + 14 15 1 + 14 18 1 + 14 21 1 + 15 22 1 + 16 19 1 + 16 20 1 + 16 22 1 + 17 23 1 + 17 24 1 + 18 19 1 + 18 20 1 + 18 22 1 + 19 22 1 + 20 23 1 + 20 24 1 + 21 25 1 + 22 26 1 + 23 25 1 + 24 27 1 + 25 28 1 + 25 29 1 +[ angles ] +; ai aj ak funct angle fc + 2 1 12 2 111.00 530.00 + 1 2 3 2 111.00 530.00 + 2 3 4 2 111.00 530.00 + 2 3 6 2 111.00 530.00 + 4 3 6 2 111.00 530.00 + 3 4 5 2 109.50 450.00 + 3 6 7 2 111.00 530.00 + 6 7 8 2 120.00 560.00 + 6 7 12 2 120.00 560.00 + 8 7 12 2 120.00 560.00 + 7 8 9 2 120.00 560.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 9 10 15 2 111.00 530.00 + 11 10 15 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 10 11 14 2 111.00 530.00 + 12 11 14 2 111.00 530.00 + 1 12 7 2 111.00 530.00 + 1 12 11 2 111.00 530.00 + 1 12 13 2 111.00 530.00 + 7 12 11 2 111.00 530.00 + 7 12 13 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 11 14 16 2 111.00 530.00 + 10 15 17 2 111.00 530.00 + 10 15 19 2 116.00 465.00 + 17 15 19 2 103.00 420.00 + 14 16 17 2 111.00 530.00 + 15 17 16 2 111.00 530.00 + 15 17 18 2 111.00 530.00 + 15 17 21 2 103.00 420.00 + 16 17 18 2 111.00 530.00 + 16 17 21 2 116.00 465.00 + 18 17 21 2 111.00 530.00 + 15 19 20 2 103.00 420.00 + 19 20 21 2 108.00 465.00 + 17 21 20 2 103.00 420.00 + 17 21 22 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 21 22 24 2 111.00 530.00 + 23 22 24 2 111.00 530.00 + 22 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 26 27 29 2 111.00 530.00 + 28 27 29 2 111.00 530.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc +12 7 8 9 2 0.00 167.36 +7 6 8 12 2 0.00 167.36 +3 2 4 6 2 35.26 334.72 +10 9 11 15 2 35.26 334.72 +11 12 10 14 2 35.26 334.72 +15 17 10 19 2 35.26 334.72 +21 17 20 22 2 35.26 334.72 +22 21 23 24 2 35.26 334.72 +27 26 28 29 2 35.26 334.72 +[ dihedrals ] +; ai aj ak al funct ph0 cp mult +12 1 2 3 1 0.00 5.92 3 +2 1 12 7 1 0.00 5.92 3 +1 2 3 6 1 0.00 5.92 3 +2 3 4 5 1 0.00 1.26 3 +2 3 6 7 1 0.00 5.92 3 +3 6 7 12 1 0.00 1 6 +6 7 12 1 1 0.00 1 6 +7 8 9 10 1 0.00 1 6 +8 9 10 11 1 0.00 5.92 3 +9 10 11 12 1 0.00 5.92 3 +9 10 15 17 1 0.00 5.92 3 +10 11 12 7 1 0.00 5.92 3 +10 11 14 16 1 0.00 5.92 3 +11 14 16 17 1 0.00 5.92 3 +10 15 17 16 1 0.00 5.92 3 +17 15 19 20 1 0.00 5.92 3 +14 16 17 15 1 0.00 5.92 3 +15 17 21 20 1 0.00 5.92 3 +15 19 20 21 1 0.00 5.92 3 +19 20 21 17 1 0.00 5.92 3 +17 21 22 24 1 0.00 5.92 3 +21 22 24 25 1 0.00 5.92 3 +22 24 25 26 1 0.00 5.92 3 +24 25 26 27 1 0.00 5.92 3 +25 26 27 28 1 0.00 5.92 3 +[ exclusions ] +; ai aj funct ; GROMOS 1-4 exclusions + 6 9 + 9 12 + +; +; GROMOS-CKP L-POPS. Thomas Piggot 2011 +; +[ moleculetype ] +; Name nrexcl +POPS 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 OM 1 POPS O1 1 -0.635 15.9994 + 2 OM 1 POPS O2 1 -0.635 15.9994 + 3 C 1 POPS C3 1 0.27 12.011 + 4 CH1 1 POPS C4 2 0.3 13.019 + 5 NL 1 POPS N5 2 -0.5 14.0067 + 6 H 1 POPS HN1 2 0.4 1.008 + 7 H 1 POPS HN2 2 0.4 1.008 + 8 H 1 POPS HN3 2 0.4 1.008 + 9 CH2 1 POPS C6 3 0.4 14.027 + 10 OA 1 POPS O7 3 -0.8 15.9994 + 11 P 1 POPS P8 3 1.7 30.9738 + 12 OM 1 POPS O9 3 -0.8 15.9994 + 13 OM 1 POPS O10 3 -0.8 15.9994 + 14 OA 1 POPS O11 3 -0.7 15.9994 + 15 CH2 1 POPS C12 4 0.4 14.027 + 16 CH1 1 POPS C13 4 0.3 13.019 + 17 OE 1 POPS O14 4 -0.7 15.9994 + 18 CH0 1 POPS C15 4 0.7 12.011 + 19 O 1 POPS O16 4 -0.7 15.9994 + 20 CH2 1 POPS C17 5 0 14.027 + 21 CH2 1 POPS C18 5 0 14.027 + 22 CH2 1 POPS C19 6 0 14.027 + 23 CH2 1 POPS C20 6 0 14.027 + 24 CH2 1 POPS C21 7 0 14.027 + 25 CH2 1 POPS C22 7 0 14.027 + 26 CH2 1 POPS C23 8 0 14.027 + 27 CR1 1 POPS C24 8 0 13.019 + 28 CR1 1 POPS C25 9 0 13.019 + 29 CH2 1 POPS C26 9 0 14.027 + 30 CH2 1 POPS C27 10 0 14.027 + 31 CH2 1 POPS C28 10 0 14.027 + 32 CH2 1 POPS C29 11 0 14.027 + 33 CH2 1 POPS C30 11 0 14.027 + 34 CH2 1 POPS C31 12 0 14.027 + 35 CH2 1 POPS CA1 12 0 14.027 + 36 CH3 1 POPS CA2 13 0 15.035 + 37 CH2 1 POPS C32 14 0.5 14.027 + 38 OE 1 POPS O33 14 -0.7 15.9994 + 39 CH0 1 POPS C34 14 0.8 12.011 + 40 O 1 POPS O35 14 -0.6 15.9994 + 41 CH2 1 POPS C36 15 0 14.027 + 42 CH2 1 POPS C37 15 0 14.027 + 43 CH2 1 POPS C38 16 0 14.027 + 44 CH2 1 POPS C39 16 0 14.027 + 45 CH2 1 POPS C40 17 0 14.027 + 46 CH2 1 POPS C41 17 0 14.027 + 47 CH2 1 POPS C42 18 0 14.027 + 48 CH2 1 POPS C43 18 0 14.027 + 49 CH2 1 POPS C44 19 0 14.027 + 50 CH2 1 POPS C45 19 0 14.027 + 51 CH2 1 POPS C46 20 0 14.027 + 52 CH2 1 POPS C47 20 0 14.027 + 53 CH2 1 POPS C48 21 0 14.027 + 54 CH2 1 POPS C49 21 0 14.027 + 55 CH3 1 POPS C50 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 3 2 0.1250 1.3400e+07 + 2 3 2 0.1250 1.3400e+07 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1470 8.7100e+06 + 4 9 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.8700e+07 + 5 7 2 0.1000 1.8700e+07 + 5 8 2 0.1000 1.8700e+07 + 9 10 2 0.1430 8.1800e+06 + 10 11 2 0.1610 4.8400e+06 + 11 12 2 0.1480 8.6000e+06 + 11 13 2 0.1480 8.6000e+06 + 11 14 2 0.1610 4.8400e+06 + 14 15 2 0.1430 8.1800e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1430 8.1800e+06 + 16 37 2 0.1530 7.1500e+06 + 17 18 2 0.1330 1.1800e+07 + 18 19 2 0.1230 1.6600e+07 + 18 20 2 0.1480 7.6400e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1330 1.1800e+07 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 37 38 2 0.1430 8.1800e+06 + 38 39 2 0.1330 1.1800e+07 + 39 40 2 0.1230 1.6600e+07 + 39 41 2 0.1480 7.6400e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + 54 55 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 5 1 + 1 9 1 + 2 5 1 + 2 9 1 + 3 10 1 + 4 11 1 + 5 10 1 + 9 12 1 + 9 13 1 + 9 14 1 + 10 15 1 + 11 16 1 + 12 15 1 + 13 15 1 + 14 17 1 + 14 37 1 + 15 18 1 + 15 38 1 + 16 19 1 + 16 20 1 + 16 39 1 + 17 21 1 + 17 38 1 + 18 22 1 + 18 37 1 + 19 21 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 37 40 1 + 37 41 1 + 38 42 1 + 39 43 1 + 40 42 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + 52 55 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 3 2 2 126.00 770.00 + 1 3 4 2 117.00 635.00 + 2 3 4 2 117.00 635.00 + 3 4 5 2 109.50 520.00 + 3 4 9 2 109.50 520.00 + 5 4 9 2 109.50 520.00 + 4 5 6 2 109.50 425.00 + 4 5 7 2 109.50 425.00 + 4 5 8 2 109.50 425.00 + 6 5 7 2 109.50 380.00 + 6 5 8 2 109.50 380.00 + 7 5 8 2 109.50 380.00 + 4 9 10 2 109.50 520.00 + 9 10 11 2 120.00 530.00 + 10 11 12 2 109.60 450.00 + 10 11 13 2 109.60 450.00 + 10 11 14 2 103.00 420.00 + 12 11 13 2 120.00 780.00 + 12 11 14 2 109.60 450.00 + 13 11 14 2 109.60 450.00 + 11 14 15 2 120.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 109.50 520.00 + 15 16 37 2 109.50 520.00 + 17 16 37 2 109.50 520.00 + 16 17 18 2 117.00 635.00 + 17 18 19 2 122.00 700.00 + 17 18 20 2 113.00 545.00 + 19 18 20 2 125.00 750.00 + 18 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 120.00 560.00 + 27 28 29 2 120.00 560.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 16 37 38 2 111.00 530.00 + 37 38 39 2 117.00 635.00 + 38 39 40 2 122.00 700.00 + 38 39 41 2 113.00 545.00 + 40 39 41 2 125.00 750.00 + 39 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + 53 54 55 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +2 3 4 5 1 0.000 1 6 +3 4 5 6 1 0.000 3.77 3 +5 4 9 10 1 0.000 5.92 3 +4 9 10 11 1 0.000 3.77 3 +9 10 11 14 1 0.000 5.09 2 +9 10 11 14 1 0.000 3.19 3 +10 11 14 15 1 0.000 5.09 2 +10 11 14 15 1 0.000 3.19 3 +11 14 15 16 1 0.000 3.77 3 +14 15 16 37 1 0.000 5.92 3 +15 16 17 18 1 0.000 3.77 3 +15 16 37 38 1 0.000 5.92 3 +16 17 18 20 1 180.000 24 2 +17 18 20 21 1 0.000 1 6 +18 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 1 6 +27 28 29 30 1 0.000 1 6 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +32 33 34 35 1 0.000 5.92 3 +33 34 35 36 1 0.000 5.92 3 +16 37 38 39 1 0.000 3.77 3 +37 38 39 41 1 180.000 24 2 +38 39 41 42 1 0.000 1 6 +39 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 +51 52 53 54 1 0.000 5.92 3 +52 53 54 55 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +1 2 4 3 2 0.0 167.42309 +4 5 3 9 2 35.26439 334.84617 ; L +15 37 17 16 2 35.26439 334.84617 +18 17 20 19 2 0.0 167.42309 +26 27 28 29 2 0.0 167.42309 +39 38 41 40 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +POPA 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPA rtp POPA q 0.0 + 1 OM 1 POPA O7 2 -1.001 15.9994 + 2 P 1 POPA P1 2 1.596 30.9738 + 3 OM 1 POPA O9 2 -1.001 15.9994 + 4 OM 1 POPA O10 2 -1.001 15.9994 + 5 OA 1 POPA O11 2 -0.823 15.9994 + 6 CH2 1 POPA C12 3 0.53 14.027 + 7 CH1 1 POPA C13 3 0.4 13.019 + 8 OE 1 POPA O14 3 -0.7 15.9994 + 9 CH0 1 POPA C15 3 0.7 12.011 + 10 O 1 POPA O16 3 -0.7 15.9994 + 11 CH2 1 POPA C17 4 0 14.027 + 12 CH2 1 POPA C18 4 0 14.027 + 13 CH2 1 POPA C19 5 0 14.027 + 14 CH2 1 POPA C20 5 0 14.027 + 15 CH2 1 POPA C21 6 0 14.027 + 16 CH2 1 POPA C22 6 0 14.027 + 17 CH2 1 POPA C23 7 0 14.027 + 18 CR1 1 POPA C24 7 0 13.019 + 19 CR1 1 POPA C25 8 0 13.019 + 20 CH2 1 POPA C26 8 0 14.027 + 21 CH2 1 POPA C27 9 0 14.027 + 22 CH2 1 POPA C28 9 0 14.027 + 23 CH2 1 POPA C29 10 0 14.027 + 24 CH2 1 POPA C30 10 0 14.027 + 25 CH2 1 POPA C31 11 0 14.027 + 26 CH2 1 POPA CA1 11 0 14.027 + 27 CH3 1 POPA CA2 12 0 15.035 + 28 CH2 1 POPA C32 13 0.5 14.027 + 29 OE 1 POPA O33 13 -0.7 15.9994 + 30 CH0 1 POPA C34 13 0.8 12.011 + 31 O 1 POPA O35 13 -0.6 15.9994 + 32 CH2 1 POPA C36 14 0 14.027 + 33 CH2 1 POPA C37 14 0 14.027 + 34 CH2 1 POPA C38 15 0 14.027 + 35 CH2 1 POPA C39 15 0 14.027 + 36 CH2 1 POPA C40 16 0 14.027 + 37 CH2 1 POPA C41 16 0 14.027 + 38 CH2 1 POPA C42 17 0 14.027 + 39 CH2 1 POPA C43 17 0 14.027 + 40 CH2 1 POPA C44 18 0 14.027 + 41 CH2 1 POPA C45 18 0 14.027 + 42 CH2 1 POPA C46 19 0 14.027 + 43 CH2 1 POPA C47 19 0 14.027 + 44 CH2 1 POPA C48 20 0 14.027 + 45 CH2 1 POPA C49 20 0 14.027 + 46 CH3 1 POPA C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1480 8.6000e+06 + 2 3 2 0.1480 8.6000e+06 + 2 4 2 0.1480 8.6000e+06 + 2 5 2 0.1610 4.8400e+06 + 5 6 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1430 8.1800e+06 + 7 28 2 0.1530 7.1500e+06 + 8 9 2 0.1330 1.1800e+07 + 9 10 2 0.1230 1.6600e+07 + 9 11 2 0.1480 7.6400e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1330 1.1800e+07 ; double bond + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 28 29 2 0.1430 8.1800e+06 + 29 30 2 0.1330 1.1800e+07 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1480 7.6400e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 7 1 + 3 6 1 + 4 6 1 + 5 8 1 + 5 28 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 11 1 + 7 30 1 + 8 12 1 + 8 29 1 + 9 13 1 + 9 28 1 + 10 12 1 + 11 14 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 +; +; No pair around double bond +; +; 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 28 31 1 + 28 32 1 + 29 33 1 + 30 34 1 + 31 33 1 + 32 35 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 120.00 1338.88 + 1 2 4 2 120.00 1338.88 + 1 2 5 2 109.60 932.53 + 3 2 4 2 120.00 1338.88 + 3 2 5 2 109.60 932.53 + 4 2 5 2 109.60 932.53 + 2 5 6 2 120.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 109.50 520.00 + 6 7 28 2 109.50 520.00 + 8 7 28 2 109.50 520.00 + 7 8 9 2 117.00 635.00 + 8 9 10 2 122.00 700.00 + 8 9 11 2 113.00 545.00 + 10 9 11 2 125.00 750.00 + 9 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 120.00 560.00 ; double bond + 18 19 20 2 120.00 560.00 ; double bond + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 7 28 29 2 111.00 530.00 + 28 29 30 2 117.00 635.00 + 29 30 31 2 122.00 700.00 + 29 30 32 2 113.00 545.00 + 31 30 32 2 125.00 750.00 + 30 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 5 6 1 0.000 1.05 3 +2 5 6 7 1 0.000 3.77 3 +5 6 7 28 1 0.000 5.92 3 +6 7 8 9 1 0.000 3.77 3 +6 7 28 29 1 0.000 5.92 3 +7 8 9 11 1 180.000 24 2 +8 9 11 12 1 0.000 1 6 +9 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 16 1 0.000 5.92 3 +14 15 16 17 1 0.000 5.92 3 +15 16 17 18 1 0.000 5.92 3 +16 17 18 19 1 0.000 1 6 +18 19 20 21 1 0.000 1 6 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +7 28 29 30 1 0.000 3.77 3 +28 29 30 32 1 180.000 24 2 +29 30 32 33 1 0.000 1 6 +30 32 33 34 1 0.000 5.92 3 +32 33 34 35 1 0.000 5.92 3 +33 34 35 36 1 0.000 5.92 3 +34 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +6 28 8 7 2 35.26439 334.84617 +9 8 11 10 2 0.0 167.42309 +17 18 19 20 2 0.0 167.42309 ; double bond +30 29 32 31 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +DAG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DAG rtp DAG q 0.0 + 1 H 1 DAG H1A 1 0.4 1.000 + 2 OA 1 DAG O11 1 -0.63 15.9994 + 3 CH2 1 DAG C12 1 0.4 14.027 + 4 CH1 1 DAG C13 2 0.33 13.019 + 5 OE 1 DAG O14 2 -0.6 15.9994 + 6 CH0 1 DAG C15 2 0.7 12.011 + 7 O 1 DAG O16 2 -0.6 15.9994 + 8 CH2 1 DAG C17 4 0 14.027 + 9 CH2 1 DAG C18 4 0 14.027 + 10 CH2 1 DAG C19 5 0 14.027 + 11 CH2 1 DAG C20 5 0 14.027 + 12 CH2 1 DAG C21 6 0 14.027 + 13 CH2 1 DAG C22 6 0 14.027 + 14 CH2 1 DAG C23 7 0 14.027 + 15 CR1 1 DAG C24 7 0 13.019 + 16 CR1 1 DAG C25 8 0 13.019 + 17 CH2 1 DAG C26 8 0 14.027 + 18 CH2 1 DAG C27 9 0 14.027 + 19 CH2 1 DAG C28 9 0 14.027 + 20 CH2 1 DAG C29 10 0 14.027 + 21 CH2 1 DAG C30 10 0 14.027 + 22 CH2 1 DAG C31 11 0 14.027 + 23 CH2 1 DAG CA1 11 0 14.027 + 24 CH3 1 DAG CA2 12 0 15.035 + 25 CH2 1 DAG C32 13 0.5 14.027 + 26 OE 1 DAG O33 13 -0.7 15.9994 + 27 CH0 1 DAG C34 13 0.8 12.011 + 28 O 1 DAG O35 13 -0.6 15.9994 + 29 CH2 1 DAG C36 14 0 14.027 + 30 CH2 1 DAG C37 14 0 14.027 + 31 CH2 1 DAG C38 15 0 14.027 + 32 CH2 1 DAG C39 15 0 14.027 + 33 CH2 1 DAG C40 16 0 14.027 + 34 CH2 1 DAG C41 16 0 14.027 + 35 CH2 1 DAG C42 17 0 14.027 + 36 CH2 1 DAG C43 17 0 14.027 + 37 CH2 1 DAG C44 18 0 14.027 + 38 CH2 1 DAG C45 18 0 14.027 + 39 CH2 1 DAG C46 19 0 14.027 + 40 CH2 1 DAG C47 19 0 14.027 + 41 CH2 1 DAG C48 20 0 14.027 + 42 CH2 1 DAG C49 20 0 14.027 + 43 CH3 1 DAG C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 25 2 0.1530 7.1500e+06 + 5 6 2 0.1330 1.1800e+07 + 6 7 2 0.1230 1.6600e+07 + 6 8 2 0.1480 7.6400e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 ; double bond + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 25 26 2 0.1430 8.1800e+06 + 26 27 2 0.1330 1.1800e+07 + 27 28 2 0.1230 1.6600e+07 + 27 29 2 0.1480 7.6400e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + + 1 3 1 + 2 5 1 + 2 25 1 + 3 6 1 + 3 26 1 + 4 7 1 + 4 8 1 + 4 27 1 + 5 9 1 + 5 26 1 + 6 10 1 + 6 25 1 + 7 9 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 16 1 +; +; No pair around double bond +; +; 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 25 28 1 + 25 29 1 + 26 30 1 + 27 31 1 + 28 30 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + + 1 2 3 2 109.50 450.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 109.50 520.00 + 3 4 25 2 109.50 520.00 + 5 4 25 2 109.50 520.00 + 4 5 6 2 117.00 635.00 + 5 6 7 2 122.00 700.00 + 5 6 8 2 113.00 545.00 + 7 6 8 2 125.00 750.00 + 6 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 120.00 560.00 ; double bond + 15 16 17 2 120.00 560.00 ; double bond + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 4 25 26 2 111.00 530.00 + 25 26 27 2 117.00 635.00 + 26 27 28 2 122.00 700.00 + 26 27 29 2 113.00 545.00 + 28 27 29 2 125.00 750.00 + 27 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + +1 2 3 4 1 0.000 1.26 3 +2 3 4 25 1 0.000 5.92 3 +3 4 5 6 1 0.000 3.77 3 +3 4 25 26 1 0.000 5.92 3 +4 5 6 8 1 180.000 24 2 +5 6 8 9 1 0.000 1 6 +6 8 9 10 1 0.000 5.92 3 +8 9 10 11 1 0.000 5.92 3 +9 10 11 12 1 0.000 5.92 3 +10 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 16 1 0.000 1 6 +15 16 17 18 1 0.000 1 6 +16 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +4 25 26 27 1 0.000 3.77 3 +25 26 27 29 1 180.000 24 2 +26 27 29 30 1 0.000 1 6 +27 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +32 33 34 35 1 0.000 5.92 3 +33 34 35 36 1 0.000 5.92 3 +34 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 25 5 4 2 35.26439 334.84617 +6 5 8 7 2 0.0 167.42309 +14 15 16 17 2 0.0 167.42309 ; double bond +27 26 29 28 2 0.0 167.42309 + +; +; GROMOS-CKP POPI(4,5)P (1-palmitoyl, 2-oleoyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)). Thomas Piggot 2012 +; +; If you use this lipid topology please cite the following paper for the headgroup (I3P) parameters: +; +; Stability and Membrane Orientation of the Fukutin Transmembrane Domain: A Combined Multiscale Molecular Dynamics and Circular Dichroism Study +; http://pubs.acs.org/doi/abs/10.1021/bi101743w +; +; and for the rest of the lipid parameters: +; +; Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study +; http://pubs.acs.org/doi/abs/10.1021/ct3003157 +; +[ moleculetype ] +; Name nrexcl +PIP2 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PIP2 rtp PIP2 q -5.0 +1 CH1_ 1 PIP2 C1 1 0.164049 13.019 ; qtot 0.232 +2 OA_ 1 PIP2 OP11 1 -0.446891 15.9994 ; qtot -0.4 +3 P_ 1 PIP2 P1 1 1.20208 30.9738 ; qtot 1.3 +4 OM_ 1 PIP2 OP12 1 -0.565685 15.9994 ; qtot 0.5 +5 OM_ 1 PIP2 OP13 1 -0.565685 15.9994 ; qtot -0.3 +6 OA_ 1 PIP2 OP14 1 -0.494975 15.9994 ; qtot -1 +7 CH2_ 1 PIP2 C7 2 0.282843 14.027 ; qtot -0.6 +8 CH1_ 1 PIP2 C8 2 0.212132 13.019 ; qtot -0.3 +9 OE_ 1 PIP2 O9 2 -0.494975 15.9994 ; qtot -1 +10 CH0_ 1 PIP2 C10 2 0.494975 12.011 ; qtot -0.3 +11 O_ 1 PIP2 O11 2 -0.494975 15.9994 ; qtot -1 +12 CH2_ 1 PIP2 C12 3 0 14.027 ; qtot -1 +13 CH2_ 1 PIP2 C13 3 0 14.027 ; qtot -1 +14 CH2_ 1 PIP2 C14 4 0 14.027 ; qtot -1 +15 CH2_ 1 PIP2 C15 4 0 14.027 ; qtot -1 +16 CH2_ 1 PIP2 C16 5 0 14.027 ; qtot -1 +17 CH2_ 1 PIP2 C17 5 0 14.027 ; qtot -1 +18 CH2_ 1 PIP2 C18 6 0 14.027 ; qtot -1 +19 CH2_ 1 PIP2 C19 6 0 14.027 ; qtot -1 +20 CH2_ 1 PIP2 C20 7 0 14.027 ; qtot -1 +21 CH2_ 1 PIP2 C21 7 0 14.027 ; qtot -1 +22 CH2_ 1 PIP2 C22 8 0 14.027 ; qtot -1 +23 CH2_ 1 PIP2 C23 8 0 14.027 ; qtot -1 +24 CH2_ 1 PIP2 C24 9 0 14.027 ; qtot -1 +25 CH2_ 1 PIP2 C25 9 0 14.027 ; qtot -1 +26 CH2_ 1 PIP2 C26 10 0 14.027 ; qtot -1 +27 CH2_ 1 PIP2 CA1 10 0 14.027 ; qtot -1 +28 CH3_ 1 PIP2 CA2 11 0 15.035 ; qtot -1 +29 CH2_ 1 PIP2 C27 12 0.353553 14.027 ; qtot -0.5 +30 OE_ 1 PIP2 O28 12 -0.494975 15.9994 ; qtot -1.2 +31 CH0_ 1 PIP2 C29 12 0.565685 12.011 ; qtot -0.4 +32 O_ 1 PIP2 O30 12 -0.424264 15.9994 ; qtot -1 +33 CH2_ 1 PIP2 C31 13 0 14.027 ; qtot -1 +34 CH2_ 1 PIP2 C32 13 0 14.027 ; qtot -1 +35 CH2_ 1 PIP2 C33 14 0 14.027 ; qtot -1 +36 CH2_ 1 PIP2 C34 14 0 14.027 ; qtot -1 +37 CH2_ 1 PIP2 C35 15 0 14.027 ; qtot -1 +38 CH2_ 1 PIP2 C36 15 0 14.027 ; qtot -1 +39 CH2_ 1 PIP2 C37 16 0 14.027 ; qtot -1 +40 CH2_ 1 PIP2 C38 16 0 14.027 ; qtot -1 +41 CH2_ 1 PIP2 C39 17 0 14.027 ; qtot -1 +42 CH2_ 1 PIP2 C40 17 0 14.027 ; qtot -1 +43 CH2_ 1 PIP2 C41 18 0 14.027 ; qtot -1 +44 CH2_ 1 PIP2 C42 18 0 14.027 ; qtot -1 +45 CH2_ 1 PIP2 C43 19 0 14.027 ; qtot -1 +46 CH2_ 1 PIP2 C44 19 0 14.027 ; qtot -1 +47 CH3_ 1 PIP2 C45 20 0 15.035 ; qtot -1 +48 CH1_ 1 PIP2 C2 21 0.164049 13.019 ; qtot -0.768 +49 OA_ 1 PIP2 O2 21 -0.453963 15.9994 ; qtot -1.41 +50 H_ 1 PIP2 HO2 21 0.289914 1.008 ; qtot -1 +51 CH1_ 1 PIP2 C3 22 0.164049 13.019 ; qtot -0.768 +52 OA_ 1 PIP2 O3 22 -0.453963 15.9994 ; qtot -1.41 +53 H_ 1 PIP2 HO3 22 0.289914 1.008 ; qtot -1 +54 CH1_ 1 PIP2 C4 23 0.164049 13.019 ; qtot -0.768 +55 OA_ 1 PIP2 OP41 23 -0.583363 15.9994 ; qtot -1.593 +56 P_ 1 PIP2 P4 23 1.12854 30.9738 ; qtot 0.003 +57 OM_ 1 PIP2 OP42 23 -0.707814 15.9994 ; qtot -0.998 +58 OM_ 1 PIP2 OP43 23 -0.707814 15.9994 ; qtot -1.999 +59 OM_ 1 PIP2 OP44 23 -0.707814 15.9994 ; qtot -3 +60 CH1_ 1 PIP2 C5 24 0.164049 13.019 ; qtot -2.768 +61 OA_ 1 PIP2 OP51 24 -0.583363 15.9994 ; qtot -3.593 +62 P_ 1 PIP2 P5 24 1.12854 30.9738 ; qtot -1.997 +63 OM_ 1 PIP2 OP52 24 -0.707814 15.9994 ; qtot -2.998 +64 OM_ 1 PIP2 OP53 24 -0.707814 15.9994 ; qtot -3.999 +65 OM_ 1 PIP2 OP54 24 -0.707814 15.9994 ; qtot -5 +66 CH1_ 1 PIP2 C6 25 0.164049 13.019 ; qtot -4.768 +67 OA_ 1 PIP2 O6 25 -0.453963 15.9994 ; qtot -5.41 +68 H_ 1 PIP2 HO6 25 0.289914 1.008 ; qtot -5 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1430 8.1800e+06 + 1 48 2 0.1520 5.4300e+06 + 1 66 2 0.1520 5.4300e+06 + 2 3 2 0.1610 4.8400e+06 + 3 4 2 0.1480 8.6000e+06 + 3 5 2 0.1480 8.6000e+06 + 3 6 2 0.1610 4.8400e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1430 8.1800e+06 + 8 29 2 0.1530 7.1500e+06 + 9 10 2 0.1330 1.1800e+07 + 10 11 2 0.1230 1.6600e+07 + 10 12 2 0.1480 7.6400e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 29 30 2 0.1430 8.1800e+06 + 30 31 2 0.1330 1.1800e+07 + 31 32 2 0.1230 1.6600e+07 + 31 33 2 0.1480 7.6400e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 48 49 2 0.1435 6.1000e+06 + 48 51 2 0.1520 5.4300e+06 + 49 50 2 0.1000 1.5700e+07 + 51 52 2 0.1435 6.1000e+06 + 51 54 2 0.1520 5.4300e+06 + 52 53 2 0.1000 1.5700e+07 + 54 55 2 0.1430 8.1800e+06 + 54 60 2 0.1520 5.4300e+06 + 55 56 2 0.1610 4.8400e+06 + 56 57 2 0.1480 8.6000e+06 + 56 58 2 0.1480 8.6000e+06 + 56 59 2 0.1480 8.6000e+06 + 60 61 2 0.1430 8.1800e+06 + 60 66 2 0.1520 5.4300e+06 + 61 62 2 0.1610 4.8400e+06 + 62 63 2 0.1480 8.6000e+06 + 62 64 2 0.1480 8.6000e+06 + 62 65 2 0.1480 8.6000e+06 + 66 67 2 0.1435 6.1000e+06 + 67 68 2 0.1000 1.5700e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 1 5 1 + 1 6 1 + 1 50 1 + 1 52 1 + 1 54 1 + 1 61 1 + 1 68 1 + 2 7 1 + 2 49 1 + 2 51 1 + 2 60 1 + 2 67 1 + 3 8 1 + 3 48 1 + 3 66 1 + 4 7 1 + 5 7 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 30 1 + 8 11 1 + 8 12 1 + 8 31 1 + 9 13 1 + 9 30 1 + 10 14 1 + 10 29 1 + 11 13 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 29 32 1 + 29 33 1 + 30 34 1 + 31 35 1 + 32 34 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 48 53 1 + 48 55 1 + 48 60 1 + 48 67 1 + 49 52 1 + 49 54 1 + 49 66 1 + 50 51 1 + 51 56 1 + 51 61 1 + 51 66 1 + 52 55 1 + 52 60 1 + 53 54 1 + 54 57 1 + 54 58 1 + 54 59 1 + 54 62 1 + 54 67 1 + 55 61 1 + 55 66 1 + 56 60 1 + 60 63 1 + 60 64 1 + 60 65 1 + 60 68 1 + 61 67 1 + 62 66 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 48 2 109.50 320.00 + 2 1 66 2 109.50 320.00 + 48 1 66 2 109.50 285.00 + 1 2 3 2 120.00 530.00 + 2 3 4 2 109.60 450.00 + 2 3 5 2 109.60 450.00 + 2 3 6 2 103.00 420.00 + 4 3 5 2 120.00 780.00 + 4 3 6 2 109.60 450.00 + 5 3 6 2 109.60 450.00 + 3 6 7 2 120.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 109.50 520.00 + 7 8 29 2 109.50 520.00 + 9 8 29 2 109.50 520.00 + 8 9 10 2 117.00 635.00 + 9 10 11 2 122.00 700.00 + 9 10 12 2 113.00 545.00 + 11 10 12 2 125.00 750.00 + 10 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 8 29 30 2 111.00 530.00 + 29 30 31 2 117.00 635.00 + 30 31 32 2 122.00 700.00 + 30 31 33 2 113.00 545.00 + 32 31 33 2 125.00 750.00 + 31 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 1 48 49 2 109.50 320.00 + 1 48 51 2 109.50 285.00 + 49 48 51 2 109.50 320.00 + 48 49 50 2 109.50 450.00 + 48 51 52 2 109.50 320.00 + 48 51 54 2 109.50 285.00 + 52 51 54 2 109.50 320.00 + 51 52 53 2 109.50 450.00 + 51 54 55 2 109.50 320.00 + 51 54 60 2 109.50 285.00 + 55 54 60 2 109.50 320.00 + 54 55 56 2 120.00 530.00 + 55 56 57 2 109.60 932.53 + 55 56 58 2 109.60 932.53 + 55 56 59 2 109.60 932.53 + 57 56 58 2 120.00 1338.88 + 57 56 59 2 120.00 1338.88 + 58 56 59 2 120.00 1338.88 + 54 60 61 2 109.50 320.00 + 54 60 66 2 109.50 285.00 + 61 60 66 2 109.50 320.00 + 60 61 62 2 120.00 530.00 + 61 62 63 2 109.60 932.53 + 61 62 64 2 109.60 932.53 + 61 62 65 2 109.60 932.53 + 63 62 64 2 120.00 1338.88 + 63 62 65 2 120.00 1338.88 + 64 62 65 2 120.00 1338.88 + 1 66 60 2 109.50 285.00 + 1 66 67 2 109.50 320.00 + 60 66 67 2 109.50 320.00 + 66 67 68 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +66 1 2 3 1 0.000 1.95 3 +2 1 48 49 1 0.000 1.045 2 +2 1 48 51 1 0.000 0.209 2 +66 1 48 49 1 0.000 0.209 2 +66 1 48 51 1 0.000 2.96 3 +2 1 66 60 1 0.000 0.209 2 +48 1 66 60 1 0.000 2.96 3 +48 1 66 67 1 0.000 0.209 2 +1 2 3 6 1 0.000 2.545 2 +1 2 3 6 1 0.000 1.595 3 +2 3 6 7 1 0.000 2.545 2 +2 3 6 7 1 0.000 1.595 3 +3 6 7 8 1 0.000 1.885 3 +6 7 8 29 1 0.000 2.96 3 +7 8 9 10 1 0.000 1.885 3 +7 8 29 30 1 0.000 2.96 3 +8 9 10 12 1 180.000 12 2 +9 10 12 13 1 0.000 0.5 6 +10 12 13 14 1 0.000 2.96 3 +12 13 14 15 1 0.000 2.96 3 +13 14 15 16 1 0.000 2.96 3 +14 15 16 17 1 0.000 2.96 3 +15 16 17 18 1 0.000 2.96 3 +16 17 18 19 1 0.000 2.96 3 +17 18 19 20 1 0.000 2.96 3 +18 19 20 21 1 0.000 2.96 3 +19 20 21 22 1 0.000 2.96 3 +20 21 22 23 1 0.000 2.96 3 +21 22 23 24 1 0.000 2.96 3 +22 23 24 25 1 0.000 2.96 3 +23 24 25 26 1 0.000 2.96 3 +24 25 26 27 1 0.000 2.96 3 +25 26 27 28 1 0.000 2.96 3 +8 29 30 31 1 0.000 1.885 3 +29 30 31 33 1 180.000 12 2 +30 31 33 34 1 0.000 0.5 6 +31 33 34 35 1 0.000 2.96 3 +33 34 35 36 1 0.000 2.96 3 +34 35 36 37 1 0.000 2.96 3 +35 36 37 38 1 0.000 2.96 3 +36 37 38 39 1 0.000 2.96 3 +37 38 39 40 1 0.000 2.96 3 +38 39 40 41 1 0.000 2.96 3 +39 40 41 42 1 0.000 2.96 3 +40 41 42 43 1 0.000 2.96 3 +41 42 43 44 1 0.000 2.96 3 +42 43 44 45 1 0.000 2.96 3 +43 44 45 46 1 0.000 2.96 3 +44 45 46 47 1 0.000 2.96 3 +1 48 49 50 1 0.000 1.95 3 +1 48 51 52 1 0.000 0.209 2 +1 48 51 54 1 0.000 2.96 3 +49 48 51 52 1 0.000 1.045 2 +49 48 51 54 1 0.000 0.209 2 +48 51 52 53 1 0.000 1.95 3 +48 51 54 55 1 0.000 0.209 2 +48 51 54 60 1 0.000 2.96 3 +52 51 54 60 1 0.000 0.209 2 +51 54 55 56 1 0.000 1.95 3 +51 54 60 61 1 0.000 0.209 2 +51 54 60 66 1 0.000 2.96 3 +55 54 60 61 1 0.000 1.045 2 +55 54 60 66 1 0.000 0.209 2 +54 55 56 57 1 0.000 0.525 3 +54 60 61 62 1 0.000 1.95 3 +54 60 66 1 1 0.000 2.96 3 +54 60 66 67 1 0.000 0.209 2 +61 60 66 1 1 0.000 0.209 2 +61 60 66 67 1 0.000 1.045 2 +60 61 62 63 1 0.000 0.525 3 +60 66 67 68 1 0.000 1.95 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +1 66 2 48 2 35.26439 167.423085 +1 60 67 66 2 35.26439 167.423085 +7 29 9 8 2 35.26439 167.423085 +10 9 12 11 2 0.0 83.711545 +31 30 33 32 2 0.0 83.711545 +48 1 49 51 2 35.26439 167.423085 +51 48 52 54 2 35.26439 167.423085 +54 55 51 60 2 35.26439 167.423085 +60 54 61 66 2 35.26439 167.423085 + +[ moleculetype ] +; Name nrexcl +SDS 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH2 1 SDS CAC 1 0.071 14.0270 + 2 CH3 1 SDS CAB 1 -0.071 15.0350 + 3 CH2 1 SDS CAD 2 0.000 14.0270 + 4 CH2 1 SDS CAE 3 0.000 14.0270 + 5 CH2 1 SDS CAF 4 0.000 14.0270 + 6 CH2 1 SDS CAG 5 0.000 14.0270 + 7 CH2 1 SDS CAH 6 0.000 14.0270 + 8 CH2 1 SDS CAI 7 0.000 14.0270 + 9 CH2 1 SDS CAJ 8 0.000 14.0270 + 10 CH2 1 SDS CAK 9 0.000 14.0270 + 11 CH2 1 SDS CAL 10 0.000 14.0270 + 12 CH2 1 SDS CAM 11 0.262 14.0270 + 13 OA 1 SDS OAN 11 -0.445 15.9994 + 14 SDmso 1 SDS SAO 11 0.950 32.0600 + 15 OM 1 SDS OAP 11 -0.589 15.9994 + 16 OM 1 SDS OAA 11 -0.589 15.9994 + 17 OM 1 SDS OAQ 11 -0.589 15.9994 +; total charge of the molecule: -1.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.1530 7.1500e+06 + 1 3 2 0.1530 7.1500e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1530 7.1500e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1520 5.4300e+06 + 12 13 2 0.1435 6.1000e+06 + 13 14 2 0.1640 3.3800e+06 + 14 15 2 0.1500 8.3700e+06 + 14 16 2 0.1500 8.3700e+06 + 14 17 2 0.1500 8.3700e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 5 1 + 2 4 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 7 10 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 12 16 1 + 12 17 1 +[ angles ] +; ai aj ak funct angle fc + 2 1 3 2 111.00 530.00 + 1 3 4 2 120.00 560.00 + 3 4 5 2 120.00 560.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 109.50 320.00 + 12 13 14 2 115.00 50.00 + 13 14 15 2 105.00 1320.00 + 13 14 16 2 105.00 1320.00 + 13 14 17 2 105.00 1320.00 + 15 14 16 2 113.00 2120.00 + 15 14 17 2 113.00 2120.00 + 16 14 17 2 113.00 2120.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc +[ dihedrals ] +; ai aj ak al funct ph0 cp mult +2 1 3 4 1 0.00 3.77 3 +1 3 4 5 1 0.00 3.77 3 +3 4 5 6 1 0.00 3.77 3 +4 5 6 7 1 0.00 3.77 3 +5 6 7 8 1 0.00 3.77 3 +6 7 8 9 1 0.00 3.77 3 +7 8 9 10 1 0.00 3.77 3 +8 9 10 11 1 0.00 3.77 3 +9 10 11 12 1 0.00 3.77 3 +10 11 12 13 1 0.00 3.77 3 +11 12 13 14 1 0.00 1.26 3 +12 13 14 15 1 0.00 1.05 3 + +; +; D-DSPG (distearoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPG rtp DSPG q -1.0 + 1 H 1 DSPG H0 1 0.417 1.008 + 2 OA 1 DSPG O1 1 -0.574 15.9994 + 3 CH2 1 DSPG C2 1 0.157 14.027 + 4 CH1 1 DSPG C3 2 0.157 13.019 + 5 OA 1 DSPG O4 2 -0.574 15.9994 + 6 H 1 DSPG H5 2 0.417 1.008 + 7 CH2 1 DSPG C6 3 0.4 14.027 + 8 OA 1 DSPG O7 3 -0.8 15.9994 + 9 P 1 DSPG P8 3 1.7 30.9738 + 10 OM 1 DSPG O9 3 -0.8 15.9994 + 11 OM 1 DSPG O10 3 -0.8 15.9994 + 12 OA 1 DSPG O11 3 -0.7 15.9994 + 13 CH2 1 DSPG C12 4 0.4 14.027 + 14 CH1 1 DSPG C13 4 0.3 13.019 + 15 OE 1 DSPG O14 4 -0.7 15.9994 + 16 CH0 1 DSPG C15 4 0.7 12.011 + 17 O 1 DSPG O16 4 -0.7 15.9994 + 18 CH2 1 DSPG C17 5 0 14.027 + 19 CH2 1 DSPG C18 5 0 14.027 + 20 CH2 1 DSPG C19 6 0 14.027 + 21 CH2 1 DSPG C20 6 0 14.027 + 22 CH2 1 DSPG C21 7 0 14.027 + 23 CH2 1 DSPG C22 7 0 14.027 + 24 CH2 1 DSPG C23 8 0 14.027 + 25 CH2 1 DSPG C24 8 0 14.027 + 26 CH2 1 DSPG C25 9 0 14.027 + 27 CH2 1 DSPG C26 9 0 14.027 + 28 CH2 1 DSPG C27 10 0 14.027 + 29 CH2 1 DSPG C28 10 0 14.027 + 30 CH2 1 DSPG C29 11 0 14.027 + 31 CH2 1 DSPG C30 11 0 14.027 + 32 CH2 1 DSPG C31 12 0 14.027 + 33 CH2 1 DSPG CA1 12 0 14.027 + 34 CH3 1 DSPG CA2 13 0 15.035 + 35 CH2 1 DSPG C32 14 0.5 14.027 + 36 OE 1 DSPG O33 14 -0.7 15.9994 + 37 CH0 1 DSPG C34 14 0.8 12.011 + 38 O 1 DSPG O35 14 -0.6 15.9994 + 39 CH2 1 DSPG C36 15 0 14.027 + 40 CH2 1 DSPG C37 15 0 14.027 + 41 CH2 1 DSPG C38 16 0 14.027 + 42 CH2 1 DSPG C39 16 0 14.027 + 43 CH2 1 DSPG C40 17 0 14.027 + 44 CH2 1 DSPG C41 17 0 14.027 + 45 CH2 1 DSPG C42 18 0 14.027 + 46 CH2 1 DSPG C43 18 0 14.027 + 47 CH2 1 DSPG C44 19 0 14.027 + 48 CH2 1 DSPG C45 19 0 14.027 + 49 CH2 1 DSPG C46 20 0 14.027 + 50 CH2 1 DSPG C47 20 0 14.027 + 51 CH2 1 DSPG C48 21 0 14.027 + 52 CH2 1 DSPG C49 21 0 14.027 + 53 CH2 1 DSPG C50 22 0 14.027 + 54 CH2 1 DSPG C51 22 0 14.027 + 55 CH3 1 DSPG C52 23 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + 54 55 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + 52 55 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + 53 54 55 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +14 35 36 37 1 0.000 3.77 3 +35 36 37 39 1 180.000 24 2 +36 37 39 40 1 0.000 1 6 +37 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 +51 52 53 54 1 0.000 5.92 3 +52 53 54 55 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DSPG +13 35 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +37 36 39 38 2 0.0 167.42309 + +; +; DSPC (distearoyl phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPC rtp DSPC q 0.0 + 1 CH3 1 DSPC C1 1 0.4 15.035 + 2 CH3 1 DSPC C2 1 0.4 15.035 + 3 CH3 1 DSPC C3 1 0.4 15.035 + 4 NL 1 DSPC N4 1 -0.5 14.0067 + 5 CH2 1 DSPC C5 1 0.3 14.027 + 6 CH2 1 DSPC C6 2 0.4 14.027 + 7 OA 1 DSPC O7 2 -0.8 15.9994 + 8 P 1 DSPC P8 2 1.7 30.9738 + 9 OM 1 DSPC O9 2 -0.8 15.9994 + 10 OM 1 DSPC O10 2 -0.8 15.9994 + 11 OA 1 DSPC O11 2 -0.7 15.9994 + 12 CH2 1 DSPC C12 3 0.4 14.027 + 13 CH1 1 DSPC C13 3 0.3 13.019 + 14 OE 1 DSPC O14 3 -0.7 15.9994 + 15 CH0 1 DSPC C15 3 0.7 12.011 + 16 O 1 DSPC O16 3 -0.7 15.9994 + 17 CH2 1 DSPC C17 4 0 14.027 + 18 CH2 1 DSPC C18 4 0 14.027 + 19 CH2 1 DSPC C19 5 0 14.027 + 20 CH2 1 DSPC C20 5 0 14.027 + 21 CH2 1 DSPC C21 6 0 14.027 + 22 CH2 1 DSPC C22 6 0 14.027 + 23 CH2 1 DSPC C23 7 0 14.027 + 24 CH2 1 DSPC C24 7 0 14.027 + 25 CH2 1 DSPC C25 8 0 14.027 + 26 CH2 1 DSPC C26 8 0 14.027 + 27 CH2 1 DSPC C27 9 0 14.027 + 28 CH2 1 DSPC C28 9 0 14.027 + 29 CH2 1 DSPC C29 10 0 14.027 + 30 CH2 1 DSPC C30 10 0 14.027 + 31 CH2 1 DSPC C31 11 0 14.027 + 32 CH2 1 DSPC CA1 11 0 14.027 + 33 CH3 1 DSPC CA2 12 0 15.035 + 34 CH2 1 DSPC C32 13 0.5 14.027 + 35 OE 1 DSPC O33 13 -0.7 15.9994 + 36 CH0 1 DSPC C34 13 0.8 12.011 + 37 O 1 DSPC O35 13 -0.6 15.9994 + 38 CH2 1 DSPC C36 14 0 14.027 + 39 CH2 1 DSPC C37 14 0 14.027 + 40 CH2 1 DSPC C38 15 0 14.027 + 41 CH2 1 DSPC C39 15 0 14.027 + 42 CH2 1 DSPC C40 16 0 14.027 + 43 CH2 1 DSPC C41 16 0 14.027 + 44 CH2 1 DSPC C42 17 0 14.027 + 45 CH2 1 DSPC C43 17 0 14.027 + 46 CH2 1 DSPC C44 18 0 14.027 + 47 CH2 1 DSPC C45 18 0 14.027 + 48 CH2 1 DSPC C46 19 0 14.027 + 49 CH2 1 DSPC C47 19 0 14.027 + 50 CH2 1 DSPC C48 20 0 14.027 + 51 CH2 1 DSPC C49 20 0 14.027 + 52 CH2 1 DSPC C50 21 0 14.027 + 53 CH2 1 DSPC C51 21 0 14.027 + 54 CH3 1 DSPC C52 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 34 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 34 35 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +13 34 35 36 1 0.000 3.77 3 +34 35 36 38 1 180.000 24 2 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 +51 52 53 54 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +36 35 38 37 2 0.0 167.42309 + +; +; DSPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPE and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPE rtp DSPE q 0.0 + 1 H 1 DSPE H1 1 0.4 1.008 + 2 H 1 DSPE H2 1 0.4 1.008 + 3 H 1 DSPE H3 1 0.4 1.008 + 4 NL 1 DSPE N4 1 -0.5 14.0067 + 5 CH2 1 DSPE C5 1 0.3 14.027 + 6 CH2 1 DSPE C6 2 0.4 14.027 + 7 OA 1 DSPE O7 2 -0.8 15.9994 + 8 P 1 DSPE P8 2 1.7 30.9738 + 9 OM 1 DSPE O9 2 -0.8 15.9994 + 10 OM 1 DSPE O10 2 -0.8 15.9994 + 11 OA 1 DSPE O11 2 -0.7 15.9994 + 12 CH2 1 DSPE C12 3 0.4 14.027 + 13 CH1 1 DSPE C13 3 0.3 13.019 + 14 OE 1 DSPE O14 3 -0.7 15.9994 + 15 CH0 1 DSPE C15 3 0.7 12.011 + 16 O 1 DSPE O16 3 -0.7 15.9994 + 17 CH2 1 DSPE C17 4 0 14.027 + 18 CH2 1 DSPE C18 4 0 14.027 + 19 CH2 1 DSPE C19 5 0 14.027 + 20 CH2 1 DSPE C20 5 0 14.027 + 21 CH2 1 DSPE C21 6 0 14.027 + 22 CH2 1 DSPE C22 6 0 14.027 + 23 CH2 1 DSPE C23 7 0 14.027 + 24 CH2 1 DSPE C24 7 0 14.027 + 25 CH2 1 DSPE C25 8 0 14.027 + 26 CH2 1 DSPE C26 8 0 14.027 + 27 CH2 1 DSPE C27 9 0 14.027 + 28 CH2 1 DSPE C28 9 0 14.027 + 29 CH2 1 DSPE C29 10 0 14.027 + 30 CH2 1 DSPE C30 10 0 14.027 + 31 CH2 1 DSPE C31 11 0 14.027 + 32 CH2 1 DSPE CA1 11 0 14.027 + 33 CH3 1 DSPE CA2 12 0 15.035 + 34 CH2 1 DSPE C32 13 0.5 14.027 + 35 OE 1 DSPE O33 13 -0.7 15.9994 + 36 CH0 1 DSPE C34 13 0.8 12.011 + 37 O 1 DSPE O35 13 -0.6 15.9994 + 38 CH2 1 DSPE C36 14 0 14.027 + 39 CH2 1 DSPE C37 14 0 14.027 + 40 CH2 1 DSPE C38 15 0 14.027 + 41 CH2 1 DSPE C39 15 0 14.027 + 42 CH2 1 DSPE C40 16 0 14.027 + 43 CH2 1 DSPE C41 16 0 14.027 + 44 CH2 1 DSPE C42 17 0 14.027 + 45 CH2 1 DSPE C43 17 0 14.027 + 46 CH2 1 DSPE C44 18 0 14.027 + 47 CH2 1 DSPE C45 18 0 14.027 + 48 CH2 1 DSPE C46 19 0 14.027 + 49 CH2 1 DSPE C47 19 0 14.027 + 50 CH2 1 DSPE C48 20 0 14.027 + 51 CH2 1 DSPE C49 20 0 14.027 + 52 CH2 1 DSPE C50 21 0 14.027 + 53 CH2 1 DSPE C51 21 0 14.027 + 54 CH3 1 DSPE C52 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 34 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 34 35 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +13 34 35 36 1 0.000 3.77 3 +34 35 36 38 1 180.000 24 2 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 +51 52 53 54 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +36 35 38 37 2 0.0 167.42309 + +; +; D-DPPG (dipalmitoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DPPE and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DPPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DPPG rtp DPPG q -1.0 + 1 H 1 DPPG H0 1 0.417 1.008 + 2 OA 1 DPPG O1 1 -0.574 15.9994 + 3 CH2 1 DPPG C2 1 0.157 14.027 + 4 CH1 1 DPPG C3 2 0.157 13.019 + 5 OA 1 DPPG O4 2 -0.574 15.9994 + 6 H 1 DPPG H5 2 0.417 1.008 + 7 CH2 1 DPPG C6 3 0.4 14.027 + 8 OA 1 DPPG O7 3 -0.8 15.9994 + 9 P 1 DPPG P8 3 1.7 30.9738 + 10 OM 1 DPPG O9 3 -0.8 15.9994 + 11 OM 1 DPPG O10 3 -0.8 15.9994 + 12 OA 1 DPPG O11 3 -0.7 15.9994 + 13 CH2 1 DPPG C12 4 0.4 14.027 + 14 CH1 1 DPPG C13 4 0.3 13.019 + 15 OE 1 DPPG O14 4 -0.7 15.9994 + 16 CH0 1 DPPG C15 4 0.7 12.011 + 17 O 1 DPPG O16 4 -0.7 15.9994 + 18 CH2 1 DPPG C17 5 0 14.027 + 19 CH2 1 DPPG C18 5 0 14.027 + 20 CH2 1 DPPG C19 6 0 14.027 + 21 CH2 1 DPPG C20 6 0 14.027 + 22 CH2 1 DPPG C21 7 0 14.027 + 23 CH2 1 DPPG C22 7 0 14.027 + 24 CH2 1 DPPG C23 8 0 14.027 + 25 CH2 1 DPPG C24 8 0 14.027 + 26 CH2 1 DPPG C25 9 0 14.027 + 27 CH2 1 DPPG C26 9 0 14.027 + 28 CH2 1 DPPG C27 10 0 14.027 + 29 CH2 1 DPPG C28 10 0 14.027 + 30 CH2 1 DPPG C29 11 0 14.027 + 31 CH2 1 DPPG C30 11 0 14.027 + 32 CH3 1 DPPG C31 12 0 15.035 + 33 CH2 1 DPPG C32 13 0.5 14.027 + 34 OE 1 DPPG O33 13 -0.7 15.9994 + 35 CH0 1 DPPG C34 13 0.8 12.011 + 36 O 1 DPPG O35 13 -0.6 15.9994 + 37 CH2 1 DPPG C36 14 0 14.027 + 38 CH2 1 DPPG C37 14 0 14.027 + 39 CH2 1 DPPG C38 15 0 14.027 + 40 CH2 1 DPPG C39 15 0 14.027 + 41 CH2 1 DPPG C40 16 0 14.027 + 42 CH2 1 DPPG C41 16 0 14.027 + 43 CH2 1 DPPG C42 17 0 14.027 + 44 CH2 1 DPPG C43 17 0 14.027 + 45 CH2 1 DPPG C44 18 0 14.027 + 46 CH2 1 DPPG C45 18 0 14.027 + 47 CH2 1 DPPG C46 19 0 14.027 + 48 CH2 1 DPPG C47 19 0 14.027 + 49 CH2 1 DPPG C48 20 0 14.027 + 50 CH2 1 DPPG C49 20 0 14.027 + 51 CH3 1 DPPG C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 33 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 33 34 2 0.1430 8.1800e+06 + 34 35 2 0.1330 1.1800e+07 + 35 36 2 0.1230 1.6600e+07 + 35 37 2 0.1480 7.6400e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 34 1 + 14 17 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 20 1 + 16 33 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 33 36 1 + 33 37 1 + 34 38 1 + 35 39 1 + 36 38 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 33 2 109.50 520.00 + 15 14 33 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 14 33 34 2 111.00 530.00 + 33 34 35 2 117.00 635.00 + 34 35 36 2 122.00 700.00 + 34 35 37 2 113.00 545.00 + 36 35 37 2 125.00 750.00 + 35 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +14 33 34 35 1 0.000 3.77 3 +33 34 35 37 1 180.000 24 2 +34 35 37 38 1 0.000 1 6 +35 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DPPG +13 33 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +35 34 37 36 2 0.0 167.42309 + + + +; Original DPPC toplogy from ffG53a6.rtp +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) + +[ moleculetype ] +; Name nrexcl +DPPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 CH3 1 DPPC C1 1 0.4 15.035 + 2 CH3 1 DPPC C2 1 0.4 15.035 + 3 CH3 1 DPPC C3 1 0.4 15.035 + 4 NL 1 DPPC N4 1 -0.5 14.0067 + 5 CH2 1 DPPC C5 1 0.3 14.027 + 6 CH2 1 DPPC C6 2 0.4 14.027 + 7 OA 1 DPPC O7 2 -0.8 15.9994 + 8 P 1 DPPC P8 2 1.7 30.9738 + 9 OM 1 DPPC O9 2 -0.8 15.9994 + 10 OM 1 DPPC O10 2 -0.8 15.9994 + 11 OA 1 DPPC O11 2 -0.7 15.9994 + 12 CH2 1 DPPC C12 3 0.4 14.027 + 13 CH1 1 DPPC C13 3 0.3 13.019 + 14 OE 1 DPPC O14 3 -0.7 15.9994 + 15 CH0 1 DPPC C15 3 0.7 12.011 + 16 O 1 DPPC O16 3 -0.7 15.9994 + 17 CH2 1 DPPC C17 4 0 14.027 + 18 CH2 1 DPPC C18 4 0 14.027 + 19 CH2 1 DPPC C19 5 0 14.027 + 20 CH2 1 DPPC C20 5 0 14.027 + 21 CH2 1 DPPC C21 6 0 14.027 + 22 CH2 1 DPPC C22 6 0 14.027 + 23 CH2 1 DPPC C23 7 0 14.027 + 24 CH2 1 DPPC C24 7 0 14.027 + 25 CH2 1 DPPC C25 8 0 14.027 + 26 CH2 1 DPPC C26 8 0 14.027 + 27 CH2 1 DPPC C27 9 0 14.027 + 28 CH2 1 DPPC C28 9 0 14.027 + 29 CH2 1 DPPC C29 10 0 14.027 + 30 CH2 1 DPPC C30 10 0 14.027 + 31 CH3 1 DPPC C31 11 0 15.035 + 32 CH2 1 DPPC C32 12 0.5 14.027 + 33 OE 1 DPPC O33 12 -0.7 15.9994 + 34 CH0 1 DPPC C34 12 0.8 12.011 + 35 O 1 DPPC O35 12 -0.6 15.9994 + 36 CH2 1 DPPC C36 13 0 14.027 + 37 CH2 1 DPPC C37 13 0 14.027 + 38 CH2 1 DPPC C38 14 0 14.027 + 39 CH2 1 DPPC C39 14 0 14.027 + 40 CH2 1 DPPC C40 15 0 14.027 + 41 CH2 1 DPPC C41 15 0 14.027 + 42 CH2 1 DPPC C42 16 0 14.027 + 43 CH2 1 DPPC C43 16 0 14.027 + 44 CH2 1 DPPC C44 17 0 14.027 + 45 CH2 1 DPPC C45 17 0 14.027 + 46 CH2 1 DPPC C46 18 0 14.027 + 47 CH2 1 DPPC C47 18 0 14.027 + 48 CH2 1 DPPC C48 19 0 14.027 + 49 CH2 1 DPPC C49 19 0 14.027 + 50 CH3 1 DPPC C50 20 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 32 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 32 33 2 0.1430 8.1800e+06 + 33 34 2 0.1330 1.1800e+07 + 34 35 2 0.1230 1.6600e+07 + 34 36 2 0.1480 7.6400e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 32 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 17 1 + 13 34 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 32 35 1 + 32 36 1 + 33 37 1 + 34 38 1 + 35 37 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 32 2 109.50 520.00 + 14 13 32 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 13 32 33 2 111.00 530.00 + 32 33 34 2 117.00 635.00 + 33 34 35 2 122.00 700.00 + 33 34 36 2 113.00 545.00 + 35 34 36 2 125.00 750.00 + 34 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 32 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 32 33 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +13 32 33 34 1 0.000 3.77 3 +32 33 34 36 1 180.000 24 2 +33 34 36 37 1 0.000 1 6 +34 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +13 32 12 14 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +34 33 36 35 2 0.0 167.42309 + + +; Original DPPE toplogy from ffG53a6.rtp +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) + +[ moleculetype ] +; Name nrexcl +DPPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 DPPE H1 1 0.4 1.008 + 2 H 1 DPPE H2 1 0.4 1.008 + 3 H 1 DPPE H3 1 0.4 1.008 + 4 NL 1 DPPE N4 1 -0.5 14.0067 + 5 CH2 1 DPPE C5 1 0.3 14.027 + 6 CH2 1 DPPE C6 2 0.4 14.027 + 7 OA 1 DPPE O7 2 -0.8 15.9994 + 8 P 1 DPPE P8 2 1.7 30.9738 + 9 OM 1 DPPE O9 2 -0.8 15.9994 + 10 OM 1 DPPE O10 2 -0.8 15.9994 + 11 OA 1 DPPE O11 2 -0.7 15.9994 + 12 CH2 1 DPPE C12 3 0.4 14.027 + 13 CH1 1 DPPE C13 3 0.3 13.019 + 14 OE 1 DPPE O14 3 -0.7 15.9994 + 15 CH0 1 DPPE C15 3 0.7 12.011 + 16 O 1 DPPE O16 3 -0.7 15.9994 + 17 CH2 1 DPPE C17 4 0 14.027 + 18 CH2 1 DPPE C18 4 0 14.027 + 19 CH2 1 DPPE C19 5 0 14.027 + 20 CH2 1 DPPE C20 5 0 14.027 + 21 CH2 1 DPPE C21 6 0 14.027 + 22 CH2 1 DPPE C22 6 0 14.027 + 23 CH2 1 DPPE C23 7 0 14.027 + 24 CH2 1 DPPE C24 7 0 14.027 + 25 CH2 1 DPPE C25 8 0 14.027 + 26 CH2 1 DPPE C26 8 0 14.027 + 27 CH2 1 DPPE C27 9 0 14.027 + 28 CH2 1 DPPE C28 9 0 14.027 + 29 CH2 1 DPPE C29 10 0 14.027 + 30 CH2 1 DPPE C30 10 0 14.027 + 31 CH3 1 DPPE C31 11 0 15.035 + 32 CH2 1 DPPE C32 12 0.5 14.027 + 33 OE 1 DPPE O33 12 -0.7 15.9994 + 34 CH0 1 DPPE C34 12 0.8 12.011 + 35 O 1 DPPE O35 12 -0.6 15.9994 + 36 CH2 1 DPPE C36 13 0 14.027 + 37 CH2 1 DPPE C37 13 0 14.027 + 38 CH2 1 DPPE C38 14 0 14.027 + 39 CH2 1 DPPE C39 14 0 14.027 + 40 CH2 1 DPPE C40 15 0 14.027 + 41 CH2 1 DPPE C41 15 0 14.027 + 42 CH2 1 DPPE C42 16 0 14.027 + 43 CH2 1 DPPE C43 16 0 14.027 + 44 CH2 1 DPPE C44 17 0 14.027 + 45 CH2 1 DPPE C45 17 0 14.027 + 46 CH2 1 DPPE C46 18 0 14.027 + 47 CH2 1 DPPE C47 18 0 14.027 + 48 CH2 1 DPPE C48 19 0 14.027 + 49 CH2 1 DPPE C49 19 0 14.027 + 50 CH3 1 DPPE C50 20 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 32 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 32 33 2 0.1430 8.1800e+06 + 33 34 2 0.1330 1.1800e+07 + 34 35 2 0.1230 1.6600e+07 + 34 36 2 0.1480 7.6400e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 32 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 17 1 + 13 34 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 32 35 1 + 32 36 1 + 33 37 1 + 34 38 1 + 35 37 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 32 2 109.50 520.00 + 14 13 32 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 13 32 33 2 111.00 530.00 + 32 33 34 2 117.00 635.00 + 33 34 35 2 122.00 700.00 + 33 34 36 2 113.00 545.00 + 35 34 36 2 125.00 750.00 + 34 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 32 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 32 33 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +13 32 33 34 1 0.000 3.77 3 +32 33 34 36 1 180.000 24 2 +33 34 36 37 1 0.000 1 6 +34 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +13 32 12 14 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +34 33 36 35 2 0.0 167.42309 + +; +; D-DMPG (dimyristoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DMPG and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DMPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DMPG rtp DMPG q -1.0 + 1 H 1 DMPG H0 1 0.417 1.008 + 2 OA 1 DMPG O1 1 -0.574 15.9994 + 3 CH2 1 DMPG C2 1 0.157 14.027 + 4 CH1 1 DMPG C3 2 0.157 13.019 + 5 OA 1 DMPG O4 2 -0.574 15.9994 + 6 H 1 DMPG H5 2 0.417 1.008 + 7 CH2 1 DMPG C6 3 0.4 14.027 + 8 OA 1 DMPG O7 3 -0.8 15.9994 + 9 P 1 DMPG P8 3 1.7 30.9738 + 10 OM 1 DMPG O9 3 -0.8 15.9994 + 11 OM 1 DMPG O10 3 -0.8 15.9994 + 12 OA 1 DMPG O11 3 -0.7 15.9994 + 13 CH2 1 DMPG C12 4 0.4 14.027 + 14 CH1 1 DMPG C13 4 0.3 13.019 + 15 OE 1 DMPG O14 4 -0.7 15.9994 + 16 CH0 1 DMPG C15 4 0.7 12.011 + 17 O 1 DMPG O16 4 -0.7 15.9994 + 18 CH2 1 DMPG C17 5 0 14.027 + 19 CH2 1 DMPG C18 5 0 14.027 + 20 CH2 1 DMPG C19 6 0 14.027 + 21 CH2 1 DMPG C20 6 0 14.027 + 22 CH2 1 DMPG C21 7 0 14.027 + 23 CH2 1 DMPG C22 7 0 14.027 + 24 CH2 1 DMPG C23 8 0 14.027 + 25 CH2 1 DMPG C24 8 0 14.027 + 26 CH2 1 DMPG C25 9 0 14.027 + 27 CH2 1 DMPG C26 9 0 14.027 + 28 CH2 1 DMPG C27 10 0 14.027 + 29 CH2 1 DMPG C28 10 0 14.027 + 30 CH3 1 DMPG C29 11 0 15.035 + 31 CH2 1 DMPG C30 12 0.5 14.027 + 32 OE 1 DMPG O31 12 -0.7 15.9994 + 33 CH0 1 DMPG C32 12 0.8 12.011 + 34 O 1 DMPG O33 12 -0.6 15.9994 + 35 CH2 1 DMPG C34 13 0 14.027 + 36 CH2 1 DMPG C35 13 0 14.027 + 37 CH2 1 DMPG C36 14 0 14.027 + 38 CH2 1 DMPG C37 14 0 14.027 + 39 CH2 1 DMPG C38 15 0 14.027 + 40 CH2 1 DMPG C39 15 0 14.027 + 41 CH2 1 DMPG C40 16 0 14.027 + 42 CH2 1 DMPG C41 16 0 14.027 + 43 CH2 1 DMPG C42 17 0 14.027 + 44 CH2 1 DMPG C43 17 0 14.027 + 45 CH2 1 DMPG C44 18 0 14.027 + 46 CH2 1 DMPG C45 18 0 14.027 + 47 CH3 1 DMPG C46 19 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 31 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 31 32 2 0.1430 8.1800e+06 + 32 33 2 0.1330 1.1800e+07 + 33 34 2 0.1230 1.6600e+07 + 33 35 2 0.1480 7.6400e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 32 1 + 14 17 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 20 1 + 16 31 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 31 34 1 + 31 35 1 + 32 36 1 + 33 37 1 + 34 36 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 14 31 32 2 111.00 530.00 + 31 32 33 2 117.00 635.00 + 32 33 34 2 122.00 700.00 + 32 33 35 2 113.00 545.00 + 34 33 35 2 125.00 750.00 + 33 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +14 31 32 33 1 0.000 3.77 3 +31 32 33 35 1 180.000 24 2 +32 33 35 36 1 0.000 1 6 +33 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DMPG +13 35 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +33 32 35 34 2 0.0 167.42309 + + + +; DMPC +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) +; changed pairs 11 32 to 11 30 (7/04/08) +; changed atom types 15 and 32 to CH0 (6/6/08) + +[ moleculetype ] +; Name nrexcl +DMPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 CH3 1 DMPC C1 1 0.4 15.035 + 2 CH3 1 DMPC C2 1 0.4 15.035 + 3 CH3 1 DMPC C3 1 0.4 15.035 + 4 NL 1 DMPC N4 1 -0.5 14.0067 + 5 CH2 1 DMPC C5 1 0.3 14.027 + 6 CH2 1 DMPC C6 2 0.4 14.027 + 7 OA 1 DMPC O7 2 -0.8 15.9994 + 8 P 1 DMPC P8 2 1.7 30.9738 + 9 OM 1 DMPC O9 2 -0.8 15.9994 + 10 OM 1 DMPC O10 2 -0.8 15.9994 + 11 OA 1 DMPC O11 2 -0.7 15.9994 + 12 CH2 1 DMPC C12 3 0.4 14.027 + 13 CH1 1 DMPC C13 3 0.3 13.019 + 14 OE 1 DMPC O14 3 -0.7 15.9994 + 15 CH0 1 DMPC C15 3 0.7 12.011 + 16 O 1 DMPC O16 3 -0.7 15.9994 + 17 CH2 1 DMPC C17 4 0 14.027 + 18 CH2 1 DMPC C18 4 0 14.027 + 19 CH2 1 DMPC C19 5 0 14.027 + 20 CH2 1 DMPC C20 5 0 14.027 + 21 CH2 1 DMPC C21 6 0 14.027 + 22 CH2 1 DMPC C22 6 0 14.027 + 23 CH2 1 DMPC C23 7 0 14.027 + 24 CH2 1 DMPC C24 7 0 14.027 + 25 CH2 1 DMPC C25 8 0 14.027 + 26 CH2 1 DMPC C26 8 0 14.027 + 27 CH2 1 DMPC C27 9 0 14.027 + 28 CH2 1 DMPC C28 9 0 14.027 + 29 CH3 1 DMPC C29 12 0 15.035 + 30 CH2 1 DMPC C30 13 0.5 14.027 + 31 OE 1 DMPC O31 13 -0.7 15.9994 + 32 CH0 1 DMPC C32 13 0.8 12.011 + 33 O 1 DMPC O33 13 -0.6 15.9994 + 34 CH2 1 DMPC C34 14 0 14.027 + 35 CH2 1 DMPC C35 14 0 14.027 + 36 CH2 1 DMPC C36 15 0 14.027 + 37 CH2 1 DMPC C37 15 0 14.027 + 38 CH2 1 DMPC C38 16 0 14.027 + 39 CH2 1 DMPC C39 16 0 14.027 + 40 CH2 1 DMPC C40 17 0 14.027 + 41 CH2 1 DMPC C41 17 0 14.027 + 42 CH2 1 DMPC C42 18 0 14.027 + 43 CH2 1 DMPC C43 18 0 14.027 + 44 CH2 1 DMPC C44 19 0 14.027 + 45 CH2 1 DMPC C45 19 0 14.027 + 46 CH3 1 DMPC C46 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 30 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1430 8.1800e+06 + 31 32 2 0.1330 1.1800e+07 + 32 33 2 0.1230 1.6600e+07 + 32 34 2 0.1480 7.6400e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 30 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 17 1 + 13 32 1 + 14 18 1 + 14 31 1 + 15 19 1 + 15 30 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 30 33 1 + 30 34 1 + 31 35 1 + 32 36 1 + 33 35 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 30 2 109.50 520.00 + 14 13 30 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 13 30 31 2 111.00 530.00 + 30 31 32 2 117.00 635.00 + 31 32 33 2 122.00 700.00 + 31 32 34 2 113.00 545.00 + 33 32 34 2 125.00 750.00 + 32 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 30 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 30 31 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +13 30 31 32 1 0.000 3.77 3 +30 31 32 34 1 180.000 24 2 +31 32 34 35 1 0.000 1 6 +32 34 35 36 1 0.000 5.92 3 +34 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +13 14 30 12 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +32 31 34 33 2 0.0 167.42309 + +; DMPE +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) +; changed pairs 11 32 to 11 30 (7/04/08) +; changed atom types 15 and 32 to CH0 (6/6/08) + +[ moleculetype ] +; Name nrexcl +DMPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 DMPE H1 1 0.4 1.008 + 2 H 1 DMPE H2 1 0.4 1.008 + 3 H 1 DMPE H3 1 0.4 1.008 + 4 NL 1 DMPE N4 1 -0.5 14.0067 + 5 CH2 1 DMPE C5 1 0.3 14.027 + 6 CH2 1 DMPE C6 2 0.4 14.027 + 7 OA 1 DMPE O7 2 -0.8 15.9994 + 8 P 1 DMPE P8 2 1.7 30.9738 + 9 OM 1 DMPE O9 2 -0.8 15.9994 + 10 OM 1 DMPE O10 2 -0.8 15.9994 + 11 OA 1 DMPE O11 2 -0.7 15.9994 + 12 CH2 1 DMPE C12 3 0.4 14.027 + 13 CH1 1 DMPE C13 3 0.3 13.019 + 14 OE 1 DMPE O14 3 -0.7 15.9994 + 15 CH0 1 DMPE C15 3 0.7 12.011 + 16 O 1 DMPE O16 3 -0.7 15.9994 + 17 CH2 1 DMPE C17 4 0 14.027 + 18 CH2 1 DMPE C18 4 0 14.027 + 19 CH2 1 DMPE C19 5 0 14.027 + 20 CH2 1 DMPE C20 5 0 14.027 + 21 CH2 1 DMPE C21 6 0 14.027 + 22 CH2 1 DMPE C22 6 0 14.027 + 23 CH2 1 DMPE C23 7 0 14.027 + 24 CH2 1 DMPE C24 7 0 14.027 + 25 CH2 1 DMPE C25 8 0 14.027 + 26 CH2 1 DMPE C26 8 0 14.027 + 27 CH2 1 DMPE C27 9 0 14.027 + 28 CH2 1 DMPE C28 9 0 14.027 + 29 CH3 1 DMPE C29 12 0 15.035 + 30 CH2 1 DMPE C30 13 0.5 14.027 + 31 OE 1 DMPE O31 13 -0.7 15.9994 + 32 CH0 1 DMPE C32 13 0.8 12.011 + 33 O 1 DMPE O33 13 -0.6 15.9994 + 34 CH2 1 DMPE C34 14 0 14.027 + 35 CH2 1 DMPE C35 14 0 14.027 + 36 CH2 1 DMPE C36 15 0 14.027 + 37 CH2 1 DMPE C37 15 0 14.027 + 38 CH2 1 DMPE C38 16 0 14.027 + 39 CH2 1 DMPE C39 16 0 14.027 + 40 CH2 1 DMPE C40 17 0 14.027 + 41 CH2 1 DMPE C41 17 0 14.027 + 42 CH2 1 DMPE C42 18 0 14.027 + 43 CH2 1 DMPE C43 18 0 14.027 + 44 CH2 1 DMPE C44 19 0 14.027 + 45 CH2 1 DMPE C45 19 0 14.027 + 46 CH3 1 DMPE C46 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 30 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1430 8.1800e+06 + 31 32 2 0.1330 1.1800e+07 + 32 33 2 0.1230 1.6600e+07 + 32 34 2 0.1480 7.6400e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 30 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 17 1 + 13 32 1 + 14 18 1 + 14 31 1 + 15 19 1 + 15 30 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 30 33 1 + 30 34 1 + 31 35 1 + 32 36 1 + 33 35 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 30 2 109.50 520.00 + 14 13 30 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 13 30 31 2 111.00 530.00 + 30 31 32 2 117.00 635.00 + 31 32 33 2 122.00 700.00 + 31 32 34 2 113.00 545.00 + 33 32 34 2 125.00 750.00 + 32 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 30 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 30 31 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +13 30 31 32 1 0.000 3.77 3 +30 31 32 34 1 180.000 24 2 +31 32 34 35 1 0.000 1 6 +32 34 35 36 1 0.000 5.92 3 +34 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +13 14 30 12 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +32 31 34 33 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +MAG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 MAG rtp MAG q 0.0 + 1 H 1 MAG H1A 1 0.4 1.000 + 2 OA 1 MAG O11 1 -0.7 15.9994 + 3 CH2 1 MAG C12 1 0.4 14.027 + 4 CH1 1 MAG C13 2 0.3 13.019 + 5 OE 1 MAG O14 2 -0.6 15.9994 + 6 CH0 1 MAG C15 2 0.7 12.011 + 7 O 1 MAG O16 2 -0.6 15.9994 + 8 CH2 1 MAG C17 4 0 14.027 + 9 CH2 1 MAG C18 4 0 14.027 + 10 CH2 1 MAG C19 5 0 14.027 + 11 CH2 1 MAG C20 5 0 14.027 + 12 CH2 1 MAG C21 6 0 14.027 + 13 CH2 1 MAG C22 6 0 14.027 + 14 CH2 1 MAG C23 7 0 14.027 + 15 CR1 1 MAG C24 7 0 13.019 + 16 CR1 1 MAG C25 8 0 13.019 + 17 CH2 1 MAG C26 8 0 14.027 + 18 CH2 1 MAG C27 9 0 14.027 + 19 CH2 1 MAG C28 9 0 14.027 + 20 CH2 1 MAG C29 10 0 14.027 + 21 CH2 1 MAG C30 10 0 14.027 + 22 CH2 1 MAG C31 11 0 14.027 + 23 CH2 1 MAG CA1 11 0 14.027 + 24 CH3 1 MAG CA2 12 0 15.035 + 25 CH2 1 MAG C32 13 0.4 14.027 + 26 OA 1 MAG O33 13 -0.7 15.9994 + 27 H 1 MAG H1B 13 0.4 1.000 + + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 26 2 0.1430 8.1800e+06 + 4 25 2 0.1530 7.1500e+06 + 5 6 2 0.1330 1.1800e+07 + 6 7 2 0.1230 1.6600e+07 + 6 8 2 0.1480 7.6400e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 ; double bond + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 25 5 2 0.1430 8.1800e+06 + 26 27 2 0.1000 1.5700e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + + 1 3 1 + 2 5 1 + 2 25 1 + 3 6 1 + 3 26 1 + 4 7 1 + 4 8 1 + 4 27 1 + 5 9 1 + 5 26 1 + 6 10 1 + 6 25 1 + 7 9 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 16 1 +; +; No pair around double bond +; +; 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + + 1 2 3 2 109.50 450.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 109.50 520.00 + 3 4 25 2 109.50 520.00 + 26 4 25 2 109.50 520.00 + 25 5 6 2 117.00 635.00 + 5 6 7 2 122.00 700.00 + 5 6 8 2 113.00 545.00 + 7 6 8 2 125.00 750.00 + 6 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 120.00 560.00 ; double bond + 15 16 17 2 120.00 560.00 ; double bond + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 4 25 5 2 111.00 530.00 + 4 26 27 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + +1 2 3 4 1 0.000 1.26 3 +2 3 4 25 1 0.000 5.92 3 +3 4 26 27 1 0.000 1.26 3 +3 4 25 5 1 0.000 5.92 3 +25 5 6 8 1 180.000 24 2 +5 6 8 9 1 0.000 1 6 +6 8 9 10 1 0.000 5.92 3 +8 9 10 11 1 0.000 5.92 3 +9 10 11 12 1 0.000 5.92 3 +10 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 16 1 0.000 1 6 +15 16 17 18 1 0.000 1 6 +16 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +4 25 5 6 1 0.000 3.77 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 26 25 4 2 35.26439 334.84617 +6 5 8 7 2 0.0 167.42309 +14 15 16 17 2 0.0 167.42309 ; double bond + +[ moleculetype ] +; Name nrexcl +LOPA 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LOPA rtp LOPA q 0.0 + 1 OM 1 LOPA O7 2 -1.001 15.9994 + 2 P 1 LOPA P8 2 1.596 30.9738 + 3 OM 1 LOPA O9 2 -1.001 15.9994 + 4 OM 1 LOPA O10 2 -1.001 15.9994 + 5 OA 1 LOPA O11 2 -0.823 15.9994 + 6 CH2 1 LOPA C12 3 0.53 14.027 + 7 CH1 1 LOPA C13 3 0.3 13.019 + 8 OE 1 LOPA O14 3 -0.7 15.9994 + 9 CH0 1 LOPA C15 3 0.7 12.011 + 10 O 1 LOPA O16 3 -0.7 15.9994 + 11 CH2 1 LOPA C17 4 0 14.027 + 12 CH2 1 LOPA C18 4 0 14.027 + 13 CH2 1 LOPA C19 5 0 14.027 + 14 CH2 1 LOPA C20 5 0 14.027 + 15 CH2 1 LOPA C21 6 0 14.027 + 16 CH2 1 LOPA C22 6 0 14.027 + 17 CH2 1 LOPA C23 7 0 14.027 + 18 CR1 1 LOPA C24 7 0 13.019 + 19 CR1 1 LOPA C25 8 0 13.019 + 20 CH2 1 LOPA C26 8 0 14.027 + 21 CH2 1 LOPA C27 9 0 14.027 + 22 CH2 1 LOPA C28 9 0 14.027 + 23 CH2 1 LOPA C29 10 0 14.027 + 24 CH2 1 LOPA C30 10 0 14.027 + 25 CH2 1 LOPA C31 11 0 14.027 + 26 CH2 1 LOPA CA1 11 0 14.027 + 27 CH3 1 LOPA CA2 12 0 15.035 + 28 CH2 1 LOPA C32 13 0.4 14.027 + 29 OA 1 LOPA O33 13 -0.7 15.9994 + 30 H 1 LOPA H2B 13 0.4 1.000 + + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1480 8.6000e+06 + 2 3 2 0.1480 8.6000e+06 + 2 4 2 0.1480 8.6000e+06 + 2 5 2 0.1610 4.8400e+06 + 5 6 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1430 8.1800e+06 + 7 28 2 0.1530 7.1500e+06 + 8 9 2 0.1330 1.1800e+07 + 9 10 2 0.1230 1.6600e+07 + 9 11 2 0.1480 7.6400e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1330 1.1800e+07 ; double bond + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 28 29 2 0.1430 8.1800e+06 + 29 30 2 0.1000 1.5700e+07 + + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 7 1 + 3 6 1 + 4 6 1 + 5 8 1 + 5 28 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 11 1 + 7 30 1 + 8 12 1 + 8 29 1 + 9 13 1 + 9 28 1 + 10 12 1 + 11 14 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 +; +; No pair around double bond +; +; 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 120.00 1338.88 + 1 2 4 2 120.00 1338.88 + 1 2 5 2 109.60 932.53 + 3 2 4 2 120.00 1338.88 + 3 2 5 2 109.60 932.53 + 4 2 5 2 109.60 932.53 + 2 5 6 2 120.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 109.50 520.00 + 6 7 28 2 109.50 520.00 + 8 7 28 2 109.50 520.00 + 7 8 9 2 117.00 635.00 + 8 9 10 2 122.00 700.00 + 8 9 11 2 113.00 545.00 + 10 9 11 2 125.00 750.00 + 9 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 120.00 560.00 ; double bond + 18 19 20 2 120.00 560.00 ; double bond + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 7 28 29 2 111.00 530.00 + 28 29 30 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 5 6 1 0.000 1.05 3 +2 5 6 7 1 0.000 3.77 3 +5 6 7 28 1 0.000 5.92 3 +6 7 8 9 1 0.000 3.77 3 +6 7 28 29 1 0.000 5.92 3 +7 8 9 11 1 180.000 24 2 +8 9 11 12 1 0.000 1 6 +9 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 16 1 0.000 5.92 3 +14 15 16 17 1 0.000 5.92 3 +15 16 17 18 1 0.000 5.92 3 +16 17 18 19 1 0.000 1 6 +18 19 20 21 1 0.000 1 6 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +7 28 29 30 1 0.000 1.26 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +6 28 8 7 2 35.26439 334.84617 +9 8 11 10 2 0.0 167.42309 +17 18 19 20 2 0.0 167.42309 ; double bond + +;taken from gromos53a6.ff + +[ moleculetype ] +; Name nrexcl +LMPG 3 ;standard + +[ atoms ] ;what is this? +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 LMPG H1 1 0.417 1.008 + 2 OA 1 LMPG O2 1 -0.574 15.9994 + 3 CH2 1 LMPG C3 1 0.157 14.027 + 4 CH1 1 LMPG C4 2 0.157 13.019 + 5 OA 1 LMPG O5 2 -0.574 15.9994 + 6 H 1 LMPG H6 2 0.417 1.008 + 7 CH2 1 LMPG C7 3 0.4 14.027 + 8 OA 1 LMPG O8 3 -0.8 15.9994 + 9 P 1 LMPG P9 3 1.7 30.9738 + 10 OM 1 LMPG O10 3 -0.8 15.9994 + 11 OM 1 LMPG O11 3 -0.8 15.9994 + 12 OA 1 LMPG O12 3 -0.7 15.9994 + 13 CH2 1 LMPG C13 4 0 14.027 + 14 CH1 1 LMPG C14 5 0.15 13.019 + 15 OA 1 LMPG O15 5 -0.548 15.9994 + 16 H 1 LMPG H16 5 0.398 1.008 + 17 CH2 1 LMPG C17 6 0.5 12.0107 + 18 OA 1 LMPG O18 6 -0.5 15.9994 + 19 C 1 LMPG C19 7 0.6 14.027 + 20 O 1 LMPG O20 7 -0.6 15.9994 + 21 CH2 1 LMPG C21 8 0 14.027 + 22 CH2 1 LMPG C22 8 0 14.027 + 23 CH2 1 LMPG C23 9 0 14.027 + 24 CH2 1 LMPG C24 9 0 14.027 + 25 CH2 1 LMPG C25 10 0 14.027 + 26 CH2 1 LMPG C26 10 0 14.027 + 27 CH2 1 LMPG C27 11 0 14.027 + 28 CH2 1 LMPG C28 11 0 14.027 + 29 CH2 1 LMPG C29 12 0 14.027 + 30 CH2 1 LMPG C30 12 0 14.027 + 31 CH2 1 LMPG C31 13 0 14.027 + 32 CH2 1 LMPG C32 13 0 14.027 + 33 CH3 1 LMPG C33 14 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 ; + 2 3 2 0.1430 8.1800e+06 ; + 3 4 2 0.1530 7.1500e+06 ; + 4 5 2 0.1430 8.1800e+06 ; + 4 7 2 0.1530 7.1500e+06 ; + 5 6 2 0.1000 1.5700e+07 ; + 7 8 2 0.1430 8.1800e+06 ; + 8 9 2 0.1610 4.8400e+06 ; + 9 10 2 0.1480 8.6000e+06 ; + 9 11 2 0.1480 8.6000e+06 ; + 9 12 2 0.1610 4.8400e+06 ; + 12 13 2 0.1430 8.1800e+06 ; + 13 14 2 0.1530 7.1500e+06 ; + 14 15 2 0.1430 8.1800e+06 ; + 14 17 2 0.1530 7.1500e+06 ; + 15 16 2 0.1000 1.5700e+07 ; + 17 18 2 0.1430 8.1800e+06 ; + 18 19 2 0.1360 1.0200e+07 ; + 19 20 2 0.1230 1.6600e+07 ; + 19 21 2 0.1390 1.0800e+07 ; + 21 22 2 0.1530 7.1500e+06 ; + 22 23 2 0.1530 7.1500e+06 ; + 23 24 2 0.1530 7.1500e+06 ; + 24 25 2 0.1530 7.1500e+06 ; + 25 26 2 0.1530 7.1500e+06 ; + 26 27 2 0.1530 7.1500e+06 ; + 27 28 2 0.1530 7.1500e+06 ; + 28 29 2 0.1530 7.1500e+06 ; + 29 30 2 0.1530 7.1500e+06 ; + 30 31 2 0.1530 7.1500e+06 ; + 31 32 2 0.1530 7.1500e+06 ; + 32 33 2 0.1530 7.1500e+06 ; + +[ pairs ] ;check what this is actually is... +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 17 1 + 13 16 1 + 13 17 1 ;changed this + 14 19 1 + 15 18 1 + 16 17 1 ;changed this + 17 20 1 + 18 21 1 ;added this + 19 22 1 + 20 23 1 + 20 21 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 ; + 2 3 4 2 109.50 520.00 ; + 3 4 5 2 109.50 520.00 ; + 3 4 7 2 109.50 520.00 ; + 5 4 7 2 109.50 520.00 ; + 4 5 6 2 109.50 450.00 ; + 4 7 8 2 109.50 520.00 ; + 7 8 9 2 120.00 530.00 ; + 8 9 10 2 109.60 450.00 ; + 8 9 11 2 109.60 450.00 ; + 8 9 12 2 103.00 420.00 ; + 10 9 11 2 120.00 780.00 ; + 10 9 12 2 109.60 450.00 ; + 11 9 12 2 109.60 450.00 ; + 9 12 13 2 120.00 530.00 ; + 12 13 14 2 111.00 530.00 ; + 13 14 15 2 109.50 520.00 ; + 14 15 16 2 109.50 450.00 ; + 14 17 18 2 111.00 530.00 ; + 17 18 19 2 109.50 450.00 ; + 18 19 20 2 124.00 730.00 ; + 18 19 21 2 115.00 610.00 ; added this + 20 19 21 2 121.00 685.00 ; + 19 21 22 2 109.50 520.00 ; + 21 22 23 2 111.00 530.00 ; + 22 23 24 2 111.00 530.00 ; + 23 24 25 2 111.00 530.00 ; + 24 25 26 2 111.00 530.00 ; + 25 26 27 2 111.00 530.00 ; + 26 27 28 2 111.00 530.00 ; + 27 28 29 2 111.00 530.00 ; + 28 29 30 2 111.00 530.00 ; + 30 31 32 2 111.00 530.00 ; + 31 32 33 2 111.00 530.00 ; + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 ; +2 3 4 7 1 0.000 5.92 3 ; +3 4 5 6 1 0.000 1.26 3 ; +3 4 7 8 1 0.000 5.92 3 ; +4 7 8 9 1 0.000 3.77 3 ; +7 8 9 12 1 0.000 5.09 2 ; +7 8 9 12 1 0.000 3.19 3 ; +8 9 12 13 1 0.000 5.09 2 ; +8 9 12 13 1 0.000 3.19 3 ; +9 12 13 14 1 0.000 3.77 3 ; 0.000 1.26 3? +12 13 14 15 1 0.000 5.92 3 ;? +13 14 15 16 1 0.000 1.26 3 ;? +13 14 17 18 1 0.000 5.92 3 ;? ** +15 14 17 18 1 0.000 5.92 3 ;??? +14 17 18 19 1 0.000 1.26 3 ; +17 18 19 20 1 0.000 1.26 3 ; +17 18 19 21 1 180.000 24 2 ; +20 19 21 22 1 0.000 0.418 2 ;changed from 0.000 5.92 3 +19 21 22 23 1 0.000 5.92 3 ; +21 22 23 24 1 0.000 5.92 3 ; +22 23 24 25 1 0.000 5.92 3 ; +23 24 25 26 1 0.000 5.92 3 ; +24 25 26 27 1 0.000 5.92 3 ; +25 26 27 28 1 0.000 5.92 3 ; +26 27 28 29 1 0.000 5.92 3 ; +27 28 29 30 1 0.000 5.92 3 ; +30 31 32 33 1 0.000 5.92 3 ; + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 5 7 4 2 35.26439 334.84617 ; L <== switched this...try this +; 15 13 17 14 2 35.26439 334.84617 ; try this - mayhaps switch 15 and 13, though this didn't seem to work last time + +; [ old dihedrals ] +; 12 13 14 17 1 0.000 5.92 3 ;? +; 17 18 20 19 1 180.000 16.7 2 ;?? +; 18 20 21 22 1 0.000 3.77 3 ; +; 2 3 4 5 1 0.000 5.92 3 ;? +; 7 8 9 10 1 0.000 3.14 2 ; added +; 7 8 9 10 1 0.000 1.05 3 ; added +; 7 8 9 11 1 0.000 3.14 2 ; added +; 7 8 9 11 1 0.000 1.05 3 ; added +; 7 8 9 12 1 0.000 3.14 2 ; added +; 7 8 9 12 1 0.000 1.05 3 ; added +; 8 9 12 13 1 0.000 3.14 2 ; added +; 8 9 12 13 1 0.000 1.05 3 ; added +; 7 8 9 10 1 0.000 5.09 2 ; +; 7 8 9 10 1 0.000 3.19 3 ; +; 7 8 9 11 1 0.000 5.09 2 ; +; 7 8 9 11 1 0.000 3.19 3 ; + +[ moleculetype ] +;name nrexcl +PPCS 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge ; total charge + 1 CH3 1 PPCS C1 35 0.400 15.035 + 2 CH3 1 PPCS C2 35 0.400 15.035 + 3 CH3 1 PPCS C3 35 0.400 15.035 + 4 NL 1 PPCS N4 35 -0.500 14.0067 + 5 CH2 1 PPCS C5 35 0.300 14.027 + 6 CH2 1 PPCS C6 0 0.400 14.027 + 7 OA 1 PPCS O7 0 -0.800 15.9994 + 8 P 1 PPCS P8 0 1.700 30.9738 + 9 OM 1 PPCS O9 0 -0.800 15.9994 + 10 OM 1 PPCS O10 0 -0.800 15.9994 + 11 OA 1 PPCS O11 0 -0.700 15.9994 + 12 CH2 1 PPCS C12 1 0.000 14.027 + 13 CH1 1 PPCS C13 2 0.000 13.019 + 14 N 1 PPCS N14 3 -0.280 14.0067 + 15 H 1 PPCS H15 3 0.280 1.008 + 16 C 1 PPCS C16 3 0.380 12.011 + 17 O 1 PPCS O17 3 -0.380 15.9994 + 18 CH2 1 PPCS C18 4 0.000 14.027 + 19 CH2 1 PPCS C19 5 0.000 14.027 + 20 CH2 1 PPCS C20 6 0.000 14.027 + 21 CH2 1 PPCS C21 7 0.000 14.027 + 22 CH2 1 PPCS C22 8 0.000 14.027 + 23 CH2 1 PPCS C23 9 0.000 14.027 + 24 CH2 1 PPCS C24 10 0.000 14.027 + 25 CH2 1 PPCS C25 11 0.000 14.027 + 26 CH2 1 PPCS C26 12 0.000 14.027 + 27 CH2 1 PPCS C27 13 0.000 14.027 + 28 CH2 1 PPCS C28 14 0.000 14.027 + 29 CH2 1 PPCS C29 15 0.000 14.027 + 30 CH2 1 PPCS C30 16 0.000 14.027 + 31 CH2 1 PPCS C31 17 0.000 14.027 + 32 CH3 1 PPCS C32 18 0.000 15.035 + 33 CH1 1 PPCS C33 19 0.150 13.019 + 34 OA 1 PPCS O34 19 -0.548 15.9994 + 35 H 1 PPCS H35 19 0.398 1.008 + 36 CH1 1 PPCS C36 20 0.000 13.019 + 37 CH1 1 PPCS C37 21 0.000 13.019 + 38 CH2 1 PPCS C38 22 0.000 14.027 + 39 CH2 1 PPCS C39 23 0.000 14.027 + 40 CH2 1 PPCS C40 24 0.000 14.027 + 41 CH2 1 PPCS C41 25 0.000 14.027 + 42 CH2 1 PPCS C42 26 0.000 14.027 + 43 CH2 1 PPCS C43 27 0.000 14.027 + 44 CH2 1 PPCS C44 28 0.000 14.027 + 45 CH2 1 PPCS C45 29 0.000 14.027 + 46 CH2 1 PPCS C46 30 0.000 14.027 + 47 CH2 1 PPCS C47 31 0.000 14.027 + 48 CH2 1 PPCS C48 32 0.000 14.027 + 49 CH2 1 PPCS C49 33 0.000 14.027 + 50 CH3 1 PPCS C50 34 0.000 15.035 + +[ bonds ] +; ai aj funct c0 c1 ; bond type (in ffgmxbon) + 1 4 1 0.14700 376560. ; NL-CH3 (used: NL-CH2) + 2 4 1 0.14700 376560. ; NL-CH3 + 3 4 1 0.14700 376560. ; NL-CH3 + 4 5 1 0.14700 376560. ; NL-CH2 + 5 6 1 0.15300 334720. ; CH2-CH2 + 6 7 1 0.14300 251040. ; CH2-OS + 7 8 1 0.16100 251040. ; OS-P + 8 9 1 0.14800 376560. ; P-OM + 8 10 1 0.14800 376560. ; P-OM + 8 11 1 0.16100 251040. ; P-OS + 11 12 1 0.14300 251040. ; OS-CH2 + 12 13 1 0.15300 334720. ; CH2-CH1 + 13 14 1 0.14700 376560. ; CH1-N + 14 15 1 0.10000 374468. ; N-H + 14 16 1 0.13300 418400. ; N-C + 16 17 1 0.12300 502080. ; C=0 + 16 18 1 0.15300 334720. ; C-CH2 + 18 19 1 0.15300 334720. ; CH2-CH2 + 19 20 1 0.15300 334720. ; CH2-CH2 + 20 21 1 0.15300 334720. ; CH2-CH2 + 21 22 1 0.15300 334720. ; CH2-CH2 + 22 23 1 0.15300 334720. ; CH2-CH2 + 23 24 1 0.15300 334720. ; CH2-CH2 + 24 25 1 0.15300 334720. ; CH2-CH2 + 25 26 1 0.15300 334720. ; CH2-CH2 + 26 27 1 0.15300 334720. ; CH2-CH2 + 27 28 1 0.15300 334720. ; CH2-CH2 + 28 29 1 0.15300 334720. ; CH2-CH2 + 29 30 1 0.15300 334720. ; CH2-CH2 + 30 31 1 0.15300 334720. ; CH2-CH2 + 31 32 1 0.15300 334720. ; CH2-CH3 + 13 33 1 0.15300 334720. ; CH1-CH1 + 33 34 1 0.14300 334720. ; CH1-OA + 34 35 1 0.10000 313800. ; OA-HO + 33 36 1 0.15300 334720. ; CH1-CH1 + 36 37 1 0.13900 418400. ; CH1=CH1 + 37 38 1 0.15300 334720. ; CH1-CH2 + 38 39 1 0.15300 334720. ; CH2-CH2 + 39 40 1 0.15300 334720. ; CH2-CH2 + 40 41 1 0.15300 334720. ; CH2-CH2 + 41 42 1 0.15300 334720. ; CH2-CH2 + 42 43 1 0.15300 334720. ; CH2-CH2 + 43 44 1 0.15300 334720. ; CH2-CH2 + 44 45 1 0.15300 334720. ; CH2-CH2 + 45 46 1 0.15300 334720. ; CH2-CH2 + 46 47 1 0.15300 334720. ; CH2-CH2 + 47 48 1 0.15300 334720. ; CH2-CH2 + 48 49 1 0.15300 334720. ; CH2-CH2 + 49 50 1 0.15300 334720. ; CH2-CH3 + + +[ pairs ] +; ai aj funct c0 c1 ; pair type in ffgmxnb.itp + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 33 1 + 12 15 1 + 12 16 1 + 12 34 1 + 12 36 1 + 13 17 1 + 13 18 1 + 13 35 1 + 13 37 1 + 14 19 1 + 14 34 1 + 14 36 1 + 15 17 1 + 15 33 1 + 15 18 1 + 16 20 1 + 16 33 1 + 17 19 1 + 33 38 1 + 34 37 1 + 35 36 1 + 36 39 1 + +[ angles ] +; ai aj ak funct th0 cth ; angletype (ffgmx) + 1 4 2 1 109.500 334.720 ; used: H-NL-H + 1 4 3 1 109.500 334.720 ; used: H-NL-H + 1 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 2 4 3 1 109.500 334.720 ; used: H-NL-H + 2 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 3 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 4 5 6 1 109.500 460.240 ; NL-CH2-CH2 + 5 6 7 1 107.900 460.240 ; CH2-CH2-OS + 6 7 8 1 120.000 397.480 ; CH2-OS-P + 7 8 9 1 109.600 397.480 ; OS-P-OM + 7 8 10 1 109.600 397.480 ; OS-P-OM + 7 8 11 1 103.000 397.480 ; OS-P-OS + 8 11 12 1 120.000 397.480 ; P-OS-CH2 + 9 8 10 1 120.000 585.760 ; OM-P-OM + 9 8 11 1 109.600 397.480 ; OM-P-OS + 10 8 11 1 109.600 397.480 ; OM-P-OS + 11 12 13 1 111.000 460.240 ; OS-CH2-CH1 + 12 13 14 1 109.500 460.240 ; CH2-CH1-N + 12 13 33 1 109.500 460.240 ; CH2-CH1-CH2 + 13 14 15 1 115.000 376.560 ; CH1-N-H + 13 14 16 1 122.000 502.080 ; CH1-N-C + 13 33 34 1 109.500 460.240 ; CH1-CH1-OA + 13 33 36 1 111.000 460.240 ; CH1-CH1-CH1 + 14 16 17 1 124.000 502.080 ; N-C=O + 14 16 18 1 115.000 502.080 ; N-C-CH2 + 14 13 33 1 109.500 460.240 ; N-CH1-CH2 + 15 14 16 1 123.000 292.880 ; H-N-C + 16 18 19 1 111.000 460.240 ; C-CH2-CH2 + 17 16 18 1 121.000 502.080 ; O=C-CH2 + 18 19 20 1 111.000 460.240 ; CH2-CH2-CH2 + 19 20 21 1 111.000 460.240 ; CH2-CH2-CH2 + 20 21 22 1 111.000 460.240 ; CH2-CH2-CH2 + 21 22 23 1 111.000 460.240 ; CH2-CH2-CH2 + 22 23 24 1 111.000 460.240 ; CH2-CH2-CH2 + 23 24 25 1 111.000 460.240 ; CH2-CH2-CH2 + 24 25 26 1 111.000 460.240 ; CH2-CH2-CH2 + 25 26 27 1 111.000 460.240 ; CH2-CH2-CH2 + 26 27 28 1 111.000 460.240 ; CH2-CH2-CH2 + 27 28 29 1 111.000 460.240 ; CH2-CH2-CH2 + 28 29 30 1 111.000 460.240 ; CH2-CH2-CH2 + 29 30 31 1 111.000 460.240 ; CH2-CH2-CH2 + 30 31 32 1 111.000 460.240 ; CH2-CH2-CH3 + 33 34 35 1 109.500 397.480 ; CH2-OA-HO + 33 36 37 1 120.000 502.080 ; CH1-CH1=CH1 (popc.itp) + 34 33 36 1 109.500 460.240 ; OA-CH2-CH1 + 36 37 38 1 120.000 502.080 ; CH1=CH1-CH2 (popc.itp) + 37 38 39 1 111.000 460.240 ; CH1-CH2-CH2 + 38 39 40 1 111.000 460.240 ; CH2-CH2-CH2 + 39 40 41 1 111.000 460.240 ; CH2-CH2-CH2 + 40 41 42 1 111.000 460.240 ; CH2-CH2-CH2 + 41 42 43 1 111.000 460.240 ; CH2-CH2-CH2 + 42 43 44 1 111.000 460.240 ; CH2-CH2-CH2 + 43 44 45 1 111.000 460.240 ; CH2-CH2-CH2 + 44 45 46 1 111.000 460.240 ; CH2-CH2-CH2 + 45 46 47 1 111.000 460.240 ; CH2-CH2-CH2 + 46 47 48 1 111.000 460.240 ; CH2-CH2-CH2 + 47 48 49 1 111.000 460.240 ; CH2-CH2-CH2 + 48 49 50 1 111.000 460.240 ; CH2-CH2-CH2 + +[ dihedrals ] ; propers +; ai aj ak al funct phi0 cp mult ; type in ffgmx +1 4 5 6 1 0.000 3.766 3 ; NL-CH2 +4 5 6 7 1 0.000 5.858 3 ; CH2-CH2 +5 6 7 8 1 0.000 3.766 3 ; CH2-OS +6 7 8 9 1 0.000 1.046 3 ; OS-P +6 7 8 9 1 0.000 3.138 2 ; OS-P +7 8 11 12 1 0.000 1.046 3 ; P-OS +7 8 11 12 1 0.000 3.138 2 ; P-OS +8 11 12 13 1 0.000 3.766 3 ; OS-CH2 +11 12 13 14 1 0.000 5.858 3 ; CH2-CH1 +12 13 14 15 1 180.000 0.418 6 ; CH1-N +13 14 16 18 1 180.000 33.472 2 ; N-C +14 16 18 19 1 0.000 0.418 6 ; C-CH2 +16 18 19 20 1 0.000 5.92 3 ; CH2-CH2 +18 19 20 21 1 0.000 5.92 3 ; CH2-CH2 +19 20 21 22 1 0.000 5.92 3 ; CH2-CH2 +20 21 22 23 1 0.000 5.92 3 ; CH2-CH2 +21 22 23 24 1 0.000 5.92 3 ; CH2-CH2 +22 23 24 25 1 0.000 5.92 3 ; CH2-CH2 +23 24 25 26 1 0.000 5.92 3 ; CH2-CH2 +24 25 26 27 1 0.000 5.92 3 ; CH2-CH2 +25 26 27 28 1 0.000 5.92 3 ; CH2-CH2 +26 27 28 29 1 0.000 5.92 3 ; CH2-CH2 +27 28 29 30 1 0.000 5.92 3 ; CH2-CH2 +28 29 30 31 1 0.000 5.92 3 ; CH2-CH2 +29 30 31 32 1 0.000 5.92 3 ; CH2-CH2 +13 33 34 35 1 0.000 1.255 3 ; CH2-OA +13 33 36 37 1 0.000 5.858 3 ; CH2-CH1 +36 37 38 39 1 0.000 5.858 3 ; CH1-CH2 +37 38 39 40 1 0.000 5.92 3 ; CH2-CH2 +38 39 40 41 1 0.000 5.92 3 ; CH2-CH2 +39 40 41 42 1 0.000 5.92 3 ; CH2-CH2 +40 41 42 43 1 0.000 5.92 3 ; CH2-CH2 +41 42 43 44 1 0.000 5.92 3 ; CH2-CH2 +42 43 44 45 1 0.000 5.92 3 ; CH2-CH2 +43 44 45 46 1 0.000 5.92 3 ; CH2-CH2 +44 45 46 47 1 0.000 5.92 3 ; CH2-CH2 +45 46 47 48 1 0.000 5.92 3 ; CH2-CH2 +46 47 48 49 1 0.000 5.92 3 ; CH2-CH2 +47 48 49 50 1 0.000 5.92 3 ; CH2-CH2 + +[ dihedrals ] ; impropers +; ai aj ak al funct q0 cq +16 18 14 17 2 0.000 167.36 ; peptide bond +14 16 13 15 2 0.000 167.36 ; peptide bond +13 12 14 33 2 35.264 334.72 ; tetra-C (from ALA) +33 13 34 36 2 35.264 334.72 ; tetra-C (from 1-lauroyl-glyc) +14 13 34 33 2 0.000 167.36 ; D-erythro +33 38 36 37 2 0.000 167.36 ; CH1=CH1 (trans) + + + +; Include chain topologies +; +; File 'protein_Protein_chain_A.itp' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a include topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LYS rtp LYSH q +2.0 +1 NL_ 1 LYS N 1 0.0912168 14.0067 ; qtot 0.129 +2 H_ 1 LYS H1 1 0.175362 1.008 ; qtot 0.377 +3 H_ 1 LYS H2 1 0.175362 1.008 ; qtot 0.625 +4 H_ 1 LYS H3 1 0.175362 1.008 ; qtot 0.873 +5 CH1_ 1 LYS CA 2 0.0898026 13.019 ; qtot 1 +6 CH2_ 1 LYS CB 2 0 14.027 ; qtot 1 +7 CH2_ 1 LYS CG 3 0 14.027 ; qtot 1 +8 CH2_ 1 LYS CD 3 0 14.027 ; qtot 1 +9 CH2_ 1 LYS CE 4 0.0898026 14.027 ; qtot 1.127 +10 NL_ 1 LYS NZ 4 0.0912168 14.0067 ; qtot 1.256 +11 H_ 1 LYS HZ1 4 0.175362 1.008 ; qtot 1.504 +12 H_ 1 LYS HZ2 4 0.175362 1.008 ; qtot 1.752 +13 H_ 1 LYS HZ3 4 0.175362 1.008 ; qtot 2 +14 C_ 1 LYS C 5 0.318198 12.011 ; qtot 2.45 +15 O_ 1 LYS O 5 -0.318198 15.9994 ; qtot 2 +; residue 2 ILE_ rtp ILE q 0.0 +16 N_ 2 ILE N 6 -0.219203 14.0067 ; qtot 1.69 +17 H_ 2 ILE H 6 0.219203 1.008 ; qtot 2 +18 CH1_ 2 ILE CA 7 0 13.019 ; qtot 2 +19 CH1_ 2 ILE CB 8 0 13.019 ; qtot 2 +20 CH2_ 2 ILE CG1 8 0 14.027 ; qtot 2 +21 CH3_ 2 ILE CG2 8 0 15.035 ; qtot 2 +22 CH3_ 2 ILE CD 8 0 15.035 ; qtot 2 +23 C_ 2 ILE C 9 0.318198 12.011 ; qtot 2.45 +24 O_ 2 ILE O 9 -0.318198 15.9994 ; qtot 2 +; residue 3 PRO_ rtp PRO q 0.0 +25 N_ 3 PRO N 10 0 14.0067 ; qtot 2 +26 CH1_ 3 PRO CA 11 0 13.019 ; qtot 2 +27 CH2r_ 3 PRO CB 11 0 14.027 ; qtot 2 +28 CH2r_ 3 PRO CG 12 0 14.027 ; qtot 2 +29 CH2r_ 3 PRO CD 12 0 14.027 ; qtot 2 +30 C_ 3 PRO C 13 0.318198 12.011 ; qtot 2.45 +31 O_ 3 PRO O 13 -0.318198 15.9994 ; qtot 2 +; residue 4 SER_ rtp SER q 0.0 +32 N_ 4 SER N 14 -0.219203 14.0067 ; qtot 1.69 +33 H_ 4 SER H 14 0.219203 1.008 ; qtot 2 +34 CH1_ 4 SER CA 15 0 13.019 ; qtot 2 +35 CH2_ 4 SER CB 16 0.18809 14.027 ; qtot 2.266 +36 OA_ 4 SER OG 16 -0.47659 15.9994 ; qtot 1.592 +37 H_ 4 SER HG 16 0.2885 1.008 ; qtot 2 +38 C_ 4 SER C 17 0.318198 12.011 ; qtot 2.45 +39 O_ 4 SER O 17 -0.318198 15.9994 ; qtot 2 +; residue 5 ILE_ rtp ILE q 0.0 +40 N_ 5 ILE N 18 -0.219203 14.0067 ; qtot 1.69 +41 H_ 5 ILE H 18 0.219203 1.008 ; qtot 2 +42 CH1_ 5 ILE CA 19 0 13.019 ; qtot 2 +43 CH1_ 5 ILE CB 20 0 13.019 ; qtot 2 +44 CH2_ 5 ILE CG1 20 0 14.027 ; qtot 2 +45 CH3_ 5 ILE CG2 20 0 15.035 ; qtot 2 +46 CH3_ 5 ILE CD 20 0 15.035 ; qtot 2 +47 C_ 5 ILE C 21 0.318198 12.011 ; qtot 2.45 +48 O_ 5 ILE O 21 -0.318198 15.9994 ; qtot 2 +; residue 6 ALA_ rtp ALA q 0.0 +49 N_ 6 ALA N 22 -0.219203 14.0067 ; qtot 1.69 +50 H_ 6 ALA H 22 0.219203 1.008 ; qtot 2 +51 CH1_ 6 ALA CA 23 0 13.019 ; qtot 2 +52 CH3_ 6 ALA CB 23 0 15.035 ; qtot 2 +53 C_ 6 ALA C 24 0.318198 12.011 ; qtot 2.45 +54 O_ 6 ALA O 24 -0.318198 15.9994 ; qtot 2 +; residue 7 THR_ rtp THR q 0.0 +55 N_ 7 THR N 25 -0.219203 14.0067 ; qtot 1.69 +56 H_ 7 THR H 25 0.219203 1.008 ; qtot 2 +57 CH1_ 7 THR CA 26 0 13.019 ; qtot 2 +58 CH1_ 7 THR CB 27 0.18809 13.019 ; qtot 2.266 +59 OA_ 7 THR OG1 27 -0.47659 15.9994 ; qtot 1.592 +60 H_ 7 THR HG1 27 0.2885 1.008 ; qtot 2 +61 CH3_ 7 THR CG2 28 0 15.035 ; qtot 2 +62 C_ 7 THR C 29 0.318198 12.011 ; qtot 2.45 +63 O_ 7 THR O 29 -0.318198 15.9994 ; qtot 2 +; residue 8 GLY_ rtp GLY q 0.0 +64 N_ 8 GLY N 30 -0.219203 14.0067 ; qtot 1.69 +65 H_ 8 GLY H 30 0.219203 1.008 ; qtot 2 +66 CH2_ 8 GLY CA 31 0 14.027 ; qtot 2 +67 C_ 8 GLY C 32 0.318198 12.011 ; qtot 2.45 +68 O_ 8 GLY O 32 -0.318198 15.9994 ; qtot 2 +; residue 9 MET_ rtp MET q 0.0 +69 N_ 9 MET N 33 -0.219203 14.0067 ; qtot 1.69 +70 H_ 9 MET H 33 0.219203 1.008 ; qtot 2 +71 CH1_ 9 MET CA 34 0 13.019 ; qtot 2 +72 CH2_ 9 MET CB 34 0 14.027 ; qtot 2 +73 CH2_ 9 MET CG 35 0.170413 14.027 ; qtot 2.241 +74 S_ 9 MET SD 35 -0.340825 32.06 ; qtot 1.759 +75 CH3_ 9 MET CE 35 0.170413 15.035 ; qtot 2 +76 C_ 9 MET C 36 0.318198 12.011 ; qtot 2.45 +77 O_ 9 MET O 36 -0.318198 15.9994 ; qtot 2 +; residue 10 VAL_ rtp VAL q 0.0 +78 N_ 10 VAL N 37 -0.219203 14.0067 ; qtot 1.69 +79 H_ 10 VAL H 37 0.219203 1.008 ; qtot 2 +80 CH1_ 10 VAL CA 38 0 13.019 ; qtot 2 +81 CH1_ 10 VAL CB 38 0 13.019 ; qtot 2 +82 CH3_ 10 VAL CG1 38 0 15.035 ; qtot 2 +83 CH3_ 10 VAL CG2 38 0 15.035 ; qtot 2 +84 C_ 10 VAL C 39 0.318198 12.011 ; qtot 2.45 +85 O_ 10 VAL O 39 -0.318198 15.9994 ; qtot 2 +; residue 11 GLY_ rtp GLY q 0.0 +86 N_ 11 GLY N 40 -0.219203 14.0067 ; qtot 1.69 +87 H_ 11 GLY H 40 0.219203 1.008 ; qtot 2 +88 CH2_ 11 GLY CA 41 0 14.027 ; qtot 2 +89 C_ 11 GLY C 42 0.318198 12.011 ; qtot 2.45 +90 O_ 11 GLY O 42 -0.318198 15.9994 ; qtot 2 +; residue 12 ALA_ rtp ALA q 0.0 +91 N_ 12 ALA N 43 -0.219203 14.0067 ; qtot 1.69 +92 H_ 12 ALA H 43 0.219203 1.008 ; qtot 2 +93 CH1_ 12 ALA CA 44 0 13.019 ; qtot 2 +94 CH3_ 12 ALA CB 44 0 15.035 ; qtot 2 +95 C_ 12 ALA C 45 0.318198 12.011 ; qtot 2.45 +96 O_ 12 ALA O 45 -0.318198 15.9994 ; qtot 2 +; residue 13 LEU_ rtp LEU q 0.0 +97 N_ 13 LEU N 46 -0.219203 14.0067 ; qtot 1.69 +98 H_ 13 LEU H 46 0.219203 1.008 ; qtot 2 +99 CH1_ 13 LEU CA 47 0 13.019 ; qtot 2 +100 CH2_ 13 LEU CB 47 0 14.027 ; qtot 2 +101 CH1_ 13 LEU CG 48 0 13.019 ; qtot 2 +102 CH3_ 13 LEU CD1 48 0 15.035 ; qtot 2 +103 CH3_ 13 LEU CD2 48 0 15.035 ; qtot 2 +104 C_ 13 LEU C 49 0.318198 12.011 ; qtot 2.45 +105 O_ 13 LEU O 49 -0.318198 15.9994 ; qtot 2 +; residue 14 LEU_ rtp LEU q 0.0 +106 N_ 14 LEU N 50 -0.219203 14.0067 ; qtot 1.69 +107 H_ 14 LEU H 50 0.219203 1.008 ; qtot 2 +108 CH1_ 14 LEU CA 51 0 13.019 ; qtot 2 +109 CH2_ 14 LEU CB 51 0 14.027 ; qtot 2 +110 CH1_ 14 LEU CG 52 0 13.019 ; qtot 2 +111 CH3_ 14 LEU CD1 52 0 15.035 ; qtot 2 +112 CH3_ 14 LEU CD2 52 0 15.035 ; qtot 2 +113 C_ 14 LEU C 53 0.318198 12.011 ; qtot 2.45 +114 O_ 14 LEU O 53 -0.318198 15.9994 ; qtot 2 +; residue 15 LEU_ rtp LEU q 0.0 +115 N_ 15 LEU N 54 -0.219203 14.0067 ; qtot 1.69 +116 H_ 15 LEU H 54 0.219203 1.008 ; qtot 2 +117 CH1_ 15 LEU CA 55 0 13.019 ; qtot 2 +118 CH2_ 15 LEU CB 55 0 14.027 ; qtot 2 +119 CH1_ 15 LEU CG 56 0 13.019 ; qtot 2 +120 CH3_ 15 LEU CD1 56 0 15.035 ; qtot 2 +121 CH3_ 15 LEU CD2 56 0 15.035 ; qtot 2 +122 C_ 15 LEU C 57 0.318198 12.011 ; qtot 2.45 +123 O_ 15 LEU O 57 -0.318198 15.9994 ; qtot 2 +; residue 16 LEU_ rtp LEU q 0.0 +124 N_ 16 LEU N 58 -0.219203 14.0067 ; qtot 1.69 +125 H_ 16 LEU H 58 0.219203 1.008 ; qtot 2 +126 CH1_ 16 LEU CA 59 0 13.019 ; qtot 2 +127 CH2_ 16 LEU CB 59 0 14.027 ; qtot 2 +128 CH1_ 16 LEU CG 60 0 13.019 ; qtot 2 +129 CH3_ 16 LEU CD1 60 0 15.035 ; qtot 2 +130 CH3_ 16 LEU CD2 60 0 15.035 ; qtot 2 +131 C_ 16 LEU C 61 0.318198 12.011 ; qtot 2.45 +132 O_ 16 LEU O 61 -0.318198 15.9994 ; qtot 2 +; residue 17 LEU_ rtp LEU q 0.0 +133 N_ 17 LEU N 62 -0.219203 14.0067 ; qtot 1.69 +134 H_ 17 LEU H 62 0.219203 1.008 ; qtot 2 +135 CH1_ 17 LEU CA 63 0 13.019 ; qtot 2 +136 CH2_ 17 LEU CB 63 0 14.027 ; qtot 2 +137 CH1_ 17 LEU CG 64 0 13.019 ; qtot 2 +138 CH3_ 17 LEU CD1 64 0 15.035 ; qtot 2 +139 CH3_ 17 LEU CD2 64 0 15.035 ; qtot 2 +140 C_ 17 LEU C 65 0.318198 12.011 ; qtot 2.45 +141 O_ 17 LEU O 65 -0.318198 15.9994 ; qtot 2 +; residue 18 VAL_ rtp VAL q 0.0 +142 N_ 18 VAL N 66 -0.219203 14.0067 ; qtot 1.69 +143 H_ 18 VAL H 66 0.219203 1.008 ; qtot 2 +144 CH1_ 18 VAL CA 67 0 13.019 ; qtot 2 +145 CH1_ 18 VAL CB 67 0 13.019 ; qtot 2 +146 CH3_ 18 VAL CG1 67 0 15.035 ; qtot 2 +147 CH3_ 18 VAL CG2 67 0 15.035 ; qtot 2 +148 C_ 18 VAL C 68 0.318198 12.011 ; qtot 2.45 +149 O_ 18 VAL O 68 -0.318198 15.9994 ; qtot 2 +; residue 19 VAL_ rtp VAL q 0.0 +150 N_ 19 VAL N 69 -0.219203 14.0067 ; qtot 1.69 +151 H_ 19 VAL H 69 0.219203 1.008 ; qtot 2 +152 CH1_ 19 VAL CA 70 0 13.019 ; qtot 2 +153 CH1_ 19 VAL CB 70 0 13.019 ; qtot 2 +154 CH3_ 19 VAL CG1 70 0 15.035 ; qtot 2 +155 CH3_ 19 VAL CG2 70 0 15.035 ; qtot 2 +156 C_ 19 VAL C 71 0.318198 12.011 ; qtot 2.45 +157 O_ 19 VAL O 71 -0.318198 15.9994 ; qtot 2 +; residue 20 ALA_ rtp ALA q 0.0 +158 N_ 20 ALA N 72 -0.219203 14.0067 ; qtot 1.69 +159 H_ 20 ALA H 72 0.219203 1.008 ; qtot 2 +160 CH1_ 20 ALA CA 73 0 13.019 ; qtot 2 +161 CH3_ 20 ALA CB 73 0 15.035 ; qtot 2 +162 C_ 20 ALA C 74 0.318198 12.011 ; qtot 2.45 +163 O_ 20 ALA O 74 -0.318198 15.9994 ; qtot 2 +; residue 21 LEU_ rtp LEU q 0.0 +164 N_ 21 LEU N 75 -0.219203 14.0067 ; qtot 1.69 +165 H_ 21 LEU H 75 0.219203 1.008 ; qtot 2 +166 CH1_ 21 LEU CA 76 0 13.019 ; qtot 2 +167 CH2_ 21 LEU CB 76 0 14.027 ; qtot 2 +168 CH1_ 21 LEU CG 77 0 13.019 ; qtot 2 +169 CH3_ 21 LEU CD1 77 0 15.035 ; qtot 2 +170 CH3_ 21 LEU CD2 77 0 15.035 ; qtot 2 +171 C_ 21 LEU C 78 0.318198 12.011 ; qtot 2.45 +172 O_ 21 LEU O 78 -0.318198 15.9994 ; qtot 2 +; residue 22 GLY_ rtp GLY q 0.0 +173 N_ 22 GLY N 79 -0.219203 14.0067 ; qtot 1.69 +174 H_ 22 GLY H 79 0.219203 1.008 ; qtot 2 +175 CH2_ 22 GLY CA 80 0 14.027 ; qtot 2 +176 C_ 22 GLY C 81 0.318198 12.011 ; qtot 2.45 +177 O_ 22 GLY O 81 -0.318198 15.9994 ; qtot 2 +; residue 23 ILE_ rtp ILE q 0.0 +178 N_ 23 ILE N 82 -0.219203 14.0067 ; qtot 1.69 +179 H_ 23 ILE H 82 0.219203 1.008 ; qtot 2 +180 CH1_ 23 ILE CA 83 0 13.019 ; qtot 2 +181 CH1_ 23 ILE CB 84 0 13.019 ; qtot 2 +182 CH2_ 23 ILE CG1 84 0 14.027 ; qtot 2 +183 CH3_ 23 ILE CG2 84 0 15.035 ; qtot 2 +184 CH3_ 23 ILE CD 84 0 15.035 ; qtot 2 +185 C_ 23 ILE C 85 0.318198 12.011 ; qtot 2.45 +186 O_ 23 ILE O 85 -0.318198 15.9994 ; qtot 2 +; residue 24 GLY_ rtp GLY q 0.0 +187 N_ 24 GLY N 86 -0.219203 14.0067 ; qtot 1.69 +188 H_ 24 GLY H 86 0.219203 1.008 ; qtot 2 +189 CH2_ 24 GLY CA 87 0 14.027 ; qtot 2 +190 C_ 24 GLY C 88 0.318198 12.011 ; qtot 2.45 +191 O_ 24 GLY O 88 -0.318198 15.9994 ; qtot 2 +; residue 25 LEU_ rtp LEU q 0.0 +192 N_ 25 LEU N 89 -0.219203 14.0067 ; qtot 1.69 +193 H_ 25 LEU H 89 0.219203 1.008 ; qtot 2 +194 CH1_ 25 LEU CA 90 0 13.019 ; qtot 2 +195 CH2_ 25 LEU CB 90 0 14.027 ; qtot 2 +196 CH1_ 25 LEU CG 91 0 13.019 ; qtot 2 +197 CH3_ 25 LEU CD1 91 0 15.035 ; qtot 2 +198 CH3_ 25 LEU CD2 91 0 15.035 ; qtot 2 +199 C_ 25 LEU C 92 0.318198 12.011 ; qtot 2.45 +200 O_ 25 LEU O 92 -0.318198 15.9994 ; qtot 2 +; residue 26 PHE_ rtp PHE q 0.0 +201 N_ 26 PHE N 93 -0.219203 14.0067 ; qtot 1.69 +202 H_ 26 PHE H 93 0.219203 1.008 ; qtot 2 +203 CH1_ 26 PHE CA 94 0 13.019 ; qtot 2 +204 CH2_ 26 PHE CB 94 0 14.027 ; qtot 2 +205 C_ 26 PHE CG 94 0 12.011 ; qtot 2 +206 C_ 26 PHE CD1 95 -0.0989949 12.011 ; qtot 1.86 +207 HC_ 26 PHE HD1 95 0.0989949 1.008 ; qtot 2 +208 C_ 26 PHE CD2 96 -0.0989949 12.011 ; qtot 1.86 +209 HC_ 26 PHE HD2 96 0.0989949 1.008 ; qtot 2 +210 C_ 26 PHE CE1 97 -0.0989949 12.011 ; qtot 1.86 +211 HC_ 26 PHE HE1 97 0.0989949 1.008 ; qtot 2 +212 C_ 26 PHE CE2 98 -0.0989949 12.011 ; qtot 1.86 +213 HC_ 26 PHE HE2 98 0.0989949 1.008 ; qtot 2 +214 C_ 26 PHE CZ 99 -0.0989949 12.011 ; qtot 1.86 +215 HC_ 26 PHE HZ 99 0.0989949 1.008 ; qtot 2 +216 C_ 26 PHE C 100 0.318198 12.011 ; qtot 2.45 +217 O_ 26 PHE O 100 -0.318198 15.9994 ; qtot 2 +; residue 27 MET_ rtp MET q 0.0 +218 N_ 27 MET N 101 -0.219203 14.0067 ; qtot 1.69 +219 H_ 27 MET H 101 0.219203 1.008 ; qtot 2 +220 CH1_ 27 MET CA 102 0 13.019 ; qtot 2 +221 CH2_ 27 MET CB 102 0 14.027 ; qtot 2 +222 CH2_ 27 MET CG 103 0.170413 14.027 ; qtot 2.241 +223 S_ 27 MET SD 103 -0.340825 32.06 ; qtot 1.759 +224 CH3_ 27 MET CE 103 0.170413 15.035 ; qtot 2 +225 C_ 27 MET C 104 0.318198 12.011 ; qtot 2.45 +226 O_ 27 MET O 104 -0.318198 15.9994 ; qtot 2 +; residue 28 ARG_ rtp ARG q +1.0 +227 N_ 28 ARG N 105 -0.219203 14.0067 ; qtot 1.69 +228 H_ 28 ARG H 105 0.219203 1.008 ; qtot 2 +229 CH1_ 28 ARG CA 106 0 13.019 ; qtot 2 +230 CH2_ 28 ARG CB 106 0 14.027 ; qtot 2 +231 CH2_ 28 ARG CG 106 0 14.027 ; qtot 2 +232 CH2_ 28 ARG CD 107 0.0636396 14.027 ; qtot 2.09 +233 NE_ 28 ARG NE 107 -0.0777817 14.0067 ; qtot 1.98 +234 H_ 28 ARG HE 107 0.169706 1.008 ; qtot 2.22 +235 C_ 28 ARG CZ 107 0.240416 12.011 ; qtot 2.56 +236 NZ_ 28 ARG NH1 107 -0.183848 14.0067 ; qtot 2.3 +237 H_ 28 ARG HH11 107 0.169706 1.008 ; qtot 2.54 +238 H_ 28 ARG HH12 107 0.169706 1.008 ; qtot 2.78 +239 NZ_ 28 ARG NH2 107 -0.183848 14.0067 ; qtot 2.52 +240 H_ 28 ARG HH21 107 0.169706 1.008 ; qtot 2.76 +241 H_ 28 ARG HH22 107 0.169706 1.008 ; qtot 3 +242 C_ 28 ARG C 108 0.318198 12.011 ; qtot 3.45 +243 O_ 28 ARG O 108 -0.318198 15.9994 ; qtot 3 +; residue 29 ARG_ rtp ARG q +1.0 +244 N_ 29 ARG N 109 -0.219203 14.0067 ; qtot 2.69 +245 H_ 29 ARG H 109 0.219203 1.008 ; qtot 3 +246 CH1_ 29 ARG CA 110 0 13.019 ; qtot 3 +247 CH2_ 29 ARG CB 110 0 14.027 ; qtot 3 +248 CH2_ 29 ARG CG 110 0 14.027 ; qtot 3 +249 CH2_ 29 ARG CD 111 0.0636396 14.027 ; qtot 3.09 +250 NE_ 29 ARG NE 111 -0.0777817 14.0067 ; qtot 2.98 +251 H_ 29 ARG HE 111 0.169706 1.008 ; qtot 3.22 +252 C_ 29 ARG CZ 111 0.240416 12.011 ; qtot 3.56 +253 NZ_ 29 ARG NH1 111 -0.183848 14.0067 ; qtot 3.3 +254 H_ 29 ARG HH11 111 0.169706 1.008 ; qtot 3.54 +255 H_ 29 ARG HH12 111 0.169706 1.008 ; qtot 3.78 +256 NZ_ 29 ARG NH2 111 -0.183848 14.0067 ; qtot 3.52 +257 H_ 29 ARG HH21 111 0.169706 1.008 ; qtot 3.76 +258 H_ 29 ARG HH22 111 0.169706 1.008 ; qtot 4 +259 C_ 29 ARG C 112 0.318198 12.011 ; qtot 4.45 +260 O_ 29 ARG O 112 -0.318198 15.9994 ; qtot 4 +; residue 30 ARG_ rtp ARG q 0.0 +261 N_ 30 ARG N 113 -0.219203 14.0067 ; qtot 3.69 +262 H_ 30 ARG H 113 0.219203 1.008 ; qtot 4 +263 CH1_ 30 ARG CA 114 0 13.019 ; qtot 4 +264 CH2_ 30 ARG CB 114 0 14.027 ; qtot 4 +265 CH2_ 30 ARG CG 114 0 14.027 ; qtot 4 +266 CH2_ 30 ARG CD 115 0.0636396 14.027 ; qtot 4.09 +267 NE_ 30 ARG NE 115 -0.0777817 14.0067 ; qtot 3.98 +268 H_ 30 ARG HE 115 0.169706 1.008 ; qtot 4.22 +269 C_ 30 ARG CZ 115 0.240416 12.011 ; qtot 4.56 +270 NZ_ 30 ARG NH1 115 -0.183848 14.0067 ; qtot 4.3 +271 H_ 30 ARG HH11 115 0.169706 1.008 ; qtot 4.54 +272 H_ 30 ARG HH12 115 0.169706 1.008 ; qtot 4.78 +273 NZ_ 30 ARG NH2 115 -0.183848 14.0067 ; qtot 4.52 +274 H_ 30 ARG HH21 115 0.169706 1.008 ; qtot 4.76 +275 H_ 30 ARG HH22 115 0.169706 1.008 ; qtot 5 +276 C_ 30 ARG C 116 0.190919 12.011 ; qtot 5.27 +277 OM_ 30 ARG O1 116 -0.449013 15.9994 ; qtot 4.635 +278 OM_ 30 ARG O2 116 -0.449013 15.9994 ; qtot 4 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.8700e+07 + 1 3 2 0.1000 1.8700e+07 + 1 4 2 0.1000 1.8700e+07 + 1 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 5 14 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1470 8.7100e+06 + 10 11 2 0.1000 1.8700e+07 + 10 12 2 0.1000 1.8700e+07 + 10 13 2 0.1000 1.8700e+07 + 14 15 2 0.1230 1.6600e+07 + 14 16 2 0.1330 1.1800e+07 + 16 17 2 0.1000 1.8700e+07 + 16 18 2 0.1470 8.7100e+06 + 18 19 2 0.1530 7.1500e+06 + 18 23 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 19 21 2 0.1530 7.1500e+06 + 20 22 2 0.1530 7.1500e+06 + 23 24 2 0.1230 1.6600e+07 + 23 25 2 0.1330 1.1800e+07 + 25 26 2 0.1470 8.7100e+06 + 25 29 2 0.1470 8.7100e+06 + 26 27 2 0.1530 7.1500e+06 + 26 30 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1330 1.1800e+07 + 32 33 2 0.1000 1.8700e+07 + 32 34 2 0.1470 8.7100e+06 + 34 35 2 0.1530 7.1500e+06 + 34 38 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1000 1.5700e+07 + 38 39 2 0.1230 1.6600e+07 + 38 40 2 0.1330 1.1800e+07 + 40 41 2 0.1000 1.8700e+07 + 40 42 2 0.1470 8.7100e+06 + 42 43 2 0.1530 7.1500e+06 + 42 47 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 43 45 2 0.1530 7.1500e+06 + 44 46 2 0.1530 7.1500e+06 + 47 48 2 0.1230 1.6600e+07 + 47 49 2 0.1330 1.1800e+07 + 49 50 2 0.1000 1.8700e+07 + 49 51 2 0.1470 8.7100e+06 + 51 52 2 0.1530 7.1500e+06 + 51 53 2 0.1530 7.1500e+06 + 53 54 2 0.1230 1.6600e+07 + 53 55 2 0.1330 1.1800e+07 + 55 56 2 0.1000 1.8700e+07 + 55 57 2 0.1470 8.7100e+06 + 57 58 2 0.1530 7.1500e+06 + 57 62 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 61 2 0.1530 7.1500e+06 + 59 60 2 0.1000 1.5700e+07 + 62 63 2 0.1230 1.6600e+07 + 62 64 2 0.1330 1.1800e+07 + 64 65 2 0.1000 1.8700e+07 + 64 66 2 0.1470 8.7100e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1230 1.6600e+07 + 67 69 2 0.1330 1.1800e+07 + 69 70 2 0.1000 1.8700e+07 + 69 71 2 0.1470 8.7100e+06 + 71 72 2 0.1530 7.1500e+06 + 71 76 2 0.1530 7.1500e+06 + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1830 5.6200e+06 + 74 75 2 0.1780 5.9400e+06 + 76 77 2 0.1230 1.6600e+07 + 76 78 2 0.1330 1.1800e+07 + 78 79 2 0.1000 1.8700e+07 + 78 80 2 0.1470 8.7100e+06 + 80 81 2 0.1530 7.1500e+06 + 80 84 2 0.1530 7.1500e+06 + 81 82 2 0.1530 7.1500e+06 + 81 83 2 0.1530 7.1500e+06 + 84 85 2 0.1230 1.6600e+07 + 84 86 2 0.1330 1.1800e+07 + 86 87 2 0.1000 1.8700e+07 + 86 88 2 0.1470 8.7100e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1230 1.6600e+07 + 89 91 2 0.1330 1.1800e+07 + 91 92 2 0.1000 1.8700e+07 + 91 93 2 0.1470 8.7100e+06 + 93 94 2 0.1530 7.1500e+06 + 93 95 2 0.1530 7.1500e+06 + 95 96 2 0.1230 1.6600e+07 + 95 97 2 0.1330 1.1800e+07 + 97 98 2 0.1000 1.8700e+07 + 97 99 2 0.1470 8.7100e+06 + 99 100 2 0.1530 7.1500e+06 + 99 104 2 0.1530 7.1500e+06 + 100 101 2 0.1530 7.1500e+06 + 101 102 2 0.1530 7.1500e+06 + 101 103 2 0.1530 7.1500e+06 + 104 105 2 0.1230 1.6600e+07 + 104 106 2 0.1330 1.1800e+07 + 106 107 2 0.1000 1.8700e+07 + 106 108 2 0.1470 8.7100e+06 + 108 109 2 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248 2 111.00 530.00 + 247 248 249 2 111.00 530.00 + 248 249 250 2 109.50 520.00 + 249 250 251 2 116.00 465.00 + 249 250 252 2 124.00 730.00 + 251 250 252 2 120.00 390.00 + 250 252 253 2 120.00 670.00 + 250 252 256 2 120.00 670.00 + 253 252 256 2 120.00 670.00 + 252 253 254 2 120.00 390.00 + 252 253 255 2 120.00 390.00 + 254 253 255 2 120.00 445.00 + 252 256 257 2 120.00 390.00 + 252 256 258 2 120.00 390.00 + 257 256 258 2 120.00 445.00 + 246 259 260 2 121.00 685.00 + 246 259 261 2 115.00 610.00 + 260 259 261 2 124.00 730.00 + 259 261 262 2 123.00 415.00 + 259 261 263 2 122.00 700.00 + 262 261 263 2 115.00 460.00 + 261 263 264 2 109.50 520.00 + 261 263 276 2 109.50 520.00 + 264 263 276 2 109.50 520.00 + 263 264 265 2 111.00 530.00 + 264 265 266 2 111.00 530.00 + 265 266 267 2 109.50 520.00 + 266 267 268 2 116.00 465.00 + 266 267 269 2 124.00 730.00 + 268 267 269 2 120.00 390.00 + 267 269 270 2 120.00 670.00 + 267 269 273 2 120.00 670.00 + 270 269 273 2 120.00 670.00 + 269 270 271 2 120.00 390.00 + 269 270 272 2 120.00 390.00 + 271 270 272 2 120.00 445.00 + 269 273 274 2 120.00 390.00 + 269 273 275 2 120.00 390.00 + 274 273 275 2 120.00 445.00 + 263 276 277 2 117.00 635.00 + 263 276 278 2 117.00 635.00 + 277 276 278 2 126.00 770.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +2 1 5 14 1 0.000 1.885 3 +1 5 6 7 1 0.000 2.96 3 +1 5 14 16 1 0.000 0.5 6 +5 6 7 8 1 0.000 2.96 3 +6 7 8 9 1 0.000 2.96 3 +7 8 9 10 1 0.000 2.96 3 +8 9 10 11 1 0.000 1.885 3 +5 14 16 18 1 180.000 16.75 2 +14 16 18 23 1 180.000 0.5 6 +16 18 19 20 1 0.000 2.96 3 +16 18 23 25 1 0.000 0.5 6 +18 19 20 22 1 0.000 2.96 3 +18 23 25 26 1 180.000 16.75 2 +23 25 26 30 1 180.000 0.5 6 +26 25 29 28 1 180.000 0.5 6 +25 26 27 28 1 0.000 2.96 3 +25 26 30 32 1 0.000 0.5 6 +26 27 28 29 1 0.000 2.96 3 +27 28 29 25 1 0.000 2.96 3 +26 30 32 34 1 180.000 16.75 2 +30 32 34 38 1 180.000 0.5 6 +32 34 35 36 1 0.000 2.96 3 +32 34 38 40 1 0.000 0.5 6 +34 35 36 37 1 0.000 0.63 3 +34 38 40 42 1 180.000 16.75 2 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0.000 0.5 6 +99 100 101 102 1 0.000 2.96 3 +99 104 106 108 1 180.000 16.75 2 +104 106 108 113 1 180.000 0.5 6 +106 108 109 110 1 0.000 2.96 3 +106 108 113 115 1 0.000 0.5 6 +108 109 110 111 1 0.000 2.96 3 +108 113 115 117 1 180.000 16.75 2 +113 115 117 122 1 180.000 0.5 6 +115 117 118 119 1 0.000 2.96 3 +115 117 122 124 1 0.000 0.5 6 +117 118 119 120 1 0.000 2.96 3 +117 122 124 126 1 180.000 16.75 2 +122 124 126 131 1 180.000 0.5 6 +124 126 127 128 1 0.000 2.96 3 +124 126 131 133 1 0.000 0.5 6 +126 127 128 129 1 0.000 2.96 3 +126 131 133 135 1 180.000 16.75 2 +131 133 135 140 1 180.000 0.5 6 +133 135 136 137 1 0.000 2.96 3 +133 135 140 142 1 0.000 0.5 6 +135 136 137 138 1 0.000 2.96 3 +135 140 142 144 1 180.000 16.75 2 +140 142 144 148 1 180.000 0.5 6 +142 144 145 146 1 0.000 2.96 3 +142 144 148 150 1 0.000 0.5 6 +144 148 150 152 1 180.000 16.75 2 +148 150 152 156 1 180.000 0.5 6 +150 152 153 154 1 0.000 2.96 3 +150 152 156 158 1 0.000 0.5 6 +152 156 158 160 1 180.000 16.75 2 +156 158 160 162 1 180.000 0.5 6 +158 160 162 164 1 0.000 0.5 6 +160 162 164 166 1 180.000 16.75 2 +162 164 166 171 1 180.000 0.5 6 +164 166 167 168 1 0.000 2.96 3 +164 166 171 173 1 0.000 0.5 6 +166 167 168 169 1 0.000 2.96 3 +166 171 173 175 1 180.000 16.75 2 +171 173 175 176 1 180.000 0.5 6 +173 175 176 178 1 0.000 0.5 6 +175 176 178 180 1 180.000 16.75 2 +176 178 180 185 1 180.000 0.5 6 +178 180 181 182 1 0.000 2.96 3 +178 180 185 187 1 0.000 0.5 6 +180 181 182 184 1 0.000 2.96 3 +180 185 187 189 1 180.000 16.75 2 +185 187 189 190 1 180.000 0.5 6 +187 189 190 192 1 0.000 0.5 6 +189 190 192 194 1 180.000 16.75 2 +190 192 194 199 1 180.000 0.5 6 +192 194 195 196 1 0.000 2.96 3 +192 194 199 201 1 0.000 0.5 6 +194 195 196 197 1 0.000 2.96 3 +194 199 201 203 1 180.000 16.75 2 +199 201 203 216 1 180.000 0.5 6 +201 203 204 205 1 0.000 2.96 3 +201 203 216 218 1 0.000 0.5 6 +203 204 205 206 1 0.000 0.5 6 +203 216 218 220 1 180.000 16.75 2 +216 218 220 225 1 180.000 0.5 6 +218 220 221 222 1 0.000 2.96 3 +218 220 225 227 1 0.000 0.5 6 +220 221 222 223 1 0.000 2.96 3 +221 222 223 224 1 0.000 1.465 3 +220 225 227 229 1 180.000 16.75 2 +225 227 229 242 1 180.000 0.5 6 +227 229 230 231 1 0.000 2.96 3 +227 229 242 244 1 0.000 0.5 6 +229 230 231 232 1 0.000 2.96 3 +230 231 232 233 1 0.000 2.96 3 +231 232 233 235 1 180.000 0.5 6 +232 233 235 236 1 180.000 16.75 2 +233 235 236 237 1 180.000 16.75 2 +233 235 239 240 1 180.000 16.75 2 +229 242 244 246 1 180.000 16.75 2 +242 244 246 259 1 180.000 0.5 6 +244 246 247 248 1 0.000 2.96 3 +244 246 259 261 1 0.000 0.5 6 +246 247 248 249 1 0.000 2.96 3 +247 248 249 250 1 0.000 2.96 3 +248 249 250 252 1 180.000 0.5 6 +249 250 252 253 1 180.000 16.75 2 +250 252 253 254 1 180.000 16.75 2 +250 252 256 257 1 180.000 16.75 2 +246 259 261 263 1 180.000 16.75 2 +259 261 263 276 1 180.000 0.5 6 +261 263 264 265 1 0.000 2.96 3 +261 263 276 278 1 0.000 0.5 6 +263 264 265 266 1 0.000 2.96 3 +264 265 266 267 1 0.000 2.96 3 +265 266 267 269 1 180.000 0.5 6 +266 267 269 270 1 180.000 16.75 2 +267 269 270 271 1 180.000 16.75 2 +267 269 273 274 1 180.000 16.75 2 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +5 1 14 6 2 35.26439 167.423085 +14 5 16 15 2 0.0 83.711545 +16 14 18 17 2 0.0 83.711545 +18 16 23 19 2 35.26439 167.423085 +18 21 20 19 2 35.26439 167.423085 +23 18 25 24 2 0.0 83.711545 +25 23 26 29 2 0.0 83.711545 +26 25 30 27 2 35.26439 167.423085 +30 26 32 31 2 0.0 83.711545 +32 30 34 33 2 0.0 83.711545 +34 32 38 35 2 35.26439 167.423085 +38 34 40 39 2 0.0 83.711545 +40 38 42 41 2 0.0 83.711545 +42 40 47 43 2 35.26439 167.423085 +42 45 44 43 2 35.26439 167.423085 +47 42 49 48 2 0.0 83.711545 +49 47 51 50 2 0.0 83.711545 +51 49 53 52 2 35.26439 167.423085 +53 51 55 54 2 0.0 83.711545 +55 53 57 56 2 0.0 83.711545 +57 55 62 58 2 35.26439 167.423085 +57 61 59 58 2 35.26439 167.423085 +62 57 64 63 2 0.0 83.711545 +64 62 66 65 2 0.0 83.711545 +67 66 69 68 2 0.0 83.711545 +69 67 71 70 2 0.0 83.711545 +71 69 76 72 2 35.26439 167.423085 +76 71 78 77 2 0.0 83.711545 +78 76 80 79 2 0.0 83.711545 +80 78 84 81 2 35.26439 167.423085 +80 82 83 81 2 35.26439 167.423085 +84 80 86 85 2 0.0 83.711545 +86 84 88 87 2 0.0 83.711545 +89 88 91 90 2 0.0 83.711545 +91 89 93 92 2 0.0 83.711545 +93 91 95 94 2 35.26439 167.423085 +95 93 97 96 2 0.0 83.711545 +97 95 99 98 2 0.0 83.711545 +99 97 104 100 2 35.26439 167.423085 +100 102 103 101 2 35.26439 167.423085 +104 99 106 105 2 0.0 83.711545 +106 104 108 107 2 0.0 83.711545 +108 106 113 109 2 35.26439 167.423085 +109 111 112 110 2 35.26439 167.423085 +113 108 115 114 2 0.0 83.711545 +115 113 117 116 2 0.0 83.711545 +117 115 122 118 2 35.26439 167.423085 +118 120 121 119 2 35.26439 167.423085 +122 117 124 123 2 0.0 83.711545 +124 122 126 125 2 0.0 83.711545 +126 124 131 127 2 35.26439 167.423085 +127 129 130 128 2 35.26439 167.423085 +131 126 133 132 2 0.0 83.711545 +133 131 135 134 2 0.0 83.711545 +135 133 140 136 2 35.26439 167.423085 +136 138 139 137 2 35.26439 167.423085 +140 135 142 141 2 0.0 83.711545 +142 140 144 143 2 0.0 83.711545 +144 142 148 145 2 35.26439 167.423085 +144 146 147 145 2 35.26439 167.423085 +148 144 150 149 2 0.0 83.711545 +150 148 152 151 2 0.0 83.711545 +152 150 156 153 2 35.26439 167.423085 +152 154 155 153 2 35.26439 167.423085 +156 152 158 157 2 0.0 83.711545 +158 156 160 159 2 0.0 83.711545 +160 158 162 161 2 35.26439 167.423085 +162 160 164 163 2 0.0 83.711545 +164 162 166 165 2 0.0 83.711545 +166 164 171 167 2 35.26439 167.423085 +167 169 170 168 2 35.26439 167.423085 +171 166 173 172 2 0.0 83.711545 +173 171 175 174 2 0.0 83.711545 +176 175 178 177 2 0.0 83.711545 +178 176 180 179 2 0.0 83.711545 +180 178 185 181 2 35.26439 167.423085 +180 183 182 181 2 35.26439 167.423085 +185 180 187 186 2 0.0 83.711545 +187 185 189 188 2 0.0 83.711545 +190 189 192 191 2 0.0 83.711545 +192 190 194 193 2 0.0 83.711545 +194 192 199 195 2 35.26439 167.423085 +195 197 198 196 2 35.26439 167.423085 +199 194 201 200 2 0.0 83.711545 +201 199 203 202 2 0.0 83.711545 +203 201 216 204 2 35.26439 167.423085 +204 208 206 205 2 0.0 83.711545 +205 206 210 214 2 0.0 83.711545 +205 208 212 214 2 0.0 83.711545 +206 205 210 207 2 0.0 83.711545 +206 205 208 212 2 0.0 83.711545 +206 210 214 212 2 0.0 83.711545 +208 205 212 209 2 0.0 83.711545 +208 205 206 210 2 0.0 83.711545 +208 212 214 210 2 0.0 83.711545 +210 214 206 211 2 0.0 83.711545 +212 214 208 213 2 0.0 83.711545 +214 210 212 215 2 0.0 83.711545 +216 203 218 217 2 0.0 83.711545 +218 216 220 219 2 0.0 83.711545 +220 218 225 221 2 35.26439 167.423085 +225 220 227 226 2 0.0 83.711545 +227 225 229 228 2 0.0 83.711545 +229 227 242 230 2 35.26439 167.423085 +233 232 235 234 2 0.0 83.711545 +233 239 236 235 2 0.0 83.711545 +235 238 237 236 2 0.0 83.711545 +235 241 240 239 2 0.0 83.711545 +242 229 244 243 2 0.0 83.711545 +244 242 246 245 2 0.0 83.711545 +246 244 259 247 2 35.26439 167.423085 +250 249 252 251 2 0.0 83.711545 +250 256 253 252 2 0.0 83.711545 +252 255 254 253 2 0.0 83.711545 +252 258 257 256 2 0.0 83.711545 +259 246 261 260 2 0.0 83.711545 +261 259 263 262 2 0.0 83.711545 +263 261 276 264 2 35.26439 167.423085 +267 266 269 268 2 0.0 83.711545 +267 273 270 269 2 0.0 83.711545 +269 272 271 270 2 0.0 83.711545 +269 275 274 273 2 0.0 83.711545 +276 263 278 277 2 0.0 83.711545 + +; Include Position restraint file +; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000 + +[ position_restraints ] +; i funct fcx fcy fcz + 66 1 400 400 0 + 88 1 400 400 0 + 220 1 400 400 0 + +; +; File 'protein_Protein_chain_B.itp' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a include topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +[ moleculetype ] +; Name nrexcl +Protein_chain_B 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 31 LYS rtp LYSH q +2.0 +1 NL_ 31 LYS N 1 0.0912168 14.0067 ; qtot 0.129 +2 H_ 31 LYS H1 1 0.175362 1.008 ; qtot 0.377 +3 H_ 31 LYS H2 1 0.175362 1.008 ; qtot 0.625 +4 H_ 31 LYS H3 1 0.175362 1.008 ; qtot 0.873 +5 CH1_ 31 LYS CA 2 0.0898026 13.019 ; qtot 1 +6 CH2_ 31 LYS CB 2 0 14.027 ; qtot 1 +7 CH2_ 31 LYS CG 3 0 14.027 ; qtot 1 +8 CH2_ 31 LYS CD 3 0 14.027 ; qtot 1 +9 CH2_ 31 LYS CE 4 0.0898026 14.027 ; qtot 1.127 +10 NL_ 31 LYS NZ 4 0.0912168 14.0067 ; qtot 1.256 +11 H_ 31 LYS HZ1 4 0.175362 1.008 ; qtot 1.504 +12 H_ 31 LYS HZ2 4 0.175362 1.008 ; qtot 1.752 +13 H_ 31 LYS HZ3 4 0.175362 1.008 ; qtot 2 +14 C_ 31 LYS C 5 0.318198 12.011 ; qtot 2.45 +15 O_ 31 LYS O 5 -0.318198 15.9994 ; qtot 2 +; residue 32 ILE_ rtp ILE q 0.0 +16 N_ 32 ILE N 6 -0.219203 14.0067 ; qtot 1.69 +17 H_ 32 ILE H 6 0.219203 1.008 ; qtot 2 +18 CH1_ 32 ILE CA 7 0 13.019 ; qtot 2 +19 CH1_ 32 ILE CB 8 0 13.019 ; qtot 2 +20 CH2_ 32 ILE CG1 8 0 14.027 ; qtot 2 +21 CH3_ 32 ILE CG2 8 0 15.035 ; qtot 2 +22 CH3_ 32 ILE CD 8 0 15.035 ; qtot 2 +23 C_ 32 ILE C 9 0.318198 12.011 ; qtot 2.45 +24 O_ 32 ILE O 9 -0.318198 15.9994 ; qtot 2 +; residue 33 PRO_ rtp PRO q 0.0 +25 N_ 33 PRO N 10 0 14.0067 ; qtot 2 +26 CH1_ 33 PRO CA 11 0 13.019 ; qtot 2 +27 CH2r_ 33 PRO CB 11 0 14.027 ; qtot 2 +28 CH2r_ 33 PRO CG 12 0 14.027 ; qtot 2 +29 CH2r_ 33 PRO CD 12 0 14.027 ; qtot 2 +30 C_ 33 PRO C 13 0.318198 12.011 ; qtot 2.45 +31 O_ 33 PRO O 13 -0.318198 15.9994 ; qtot 2 +; residue 34 SER_ rtp SER q 0.0 +32 N_ 34 SER N 14 -0.219203 14.0067 ; qtot 1.69 +33 H_ 34 SER H 14 0.219203 1.008 ; qtot 2 +34 CH1_ 34 SER CA 15 0 13.019 ; qtot 2 +35 CH2_ 34 SER CB 16 0.18809 14.027 ; qtot 2.266 +36 OA_ 34 SER OG 16 -0.47659 15.9994 ; qtot 1.592 +37 H_ 34 SER HG 16 0.2885 1.008 ; qtot 2 +38 C_ 34 SER C 17 0.318198 12.011 ; qtot 2.45 +39 O_ 34 SER O 17 -0.318198 15.9994 ; qtot 2 +; residue 35 ILE_ rtp ILE q 0.0 +40 N_ 35 ILE N 18 -0.219203 14.0067 ; qtot 1.69 +41 H_ 35 ILE H 18 0.219203 1.008 ; qtot 2 +42 CH1_ 35 ILE CA 19 0 13.019 ; qtot 2 +43 CH1_ 35 ILE CB 20 0 13.019 ; qtot 2 +44 CH2_ 35 ILE CG1 20 0 14.027 ; qtot 2 +45 CH3_ 35 ILE CG2 20 0 15.035 ; qtot 2 +46 CH3_ 35 ILE CD 20 0 15.035 ; qtot 2 +47 C_ 35 ILE C 21 0.318198 12.011 ; qtot 2.45 +48 O_ 35 ILE O 21 -0.318198 15.9994 ; qtot 2 +; residue 36 ALA_ rtp ALA q 0.0 +49 N_ 36 ALA N 22 -0.219203 14.0067 ; qtot 1.69 +50 H_ 36 ALA H 22 0.219203 1.008 ; qtot 2 +51 CH1_ 36 ALA CA 23 0 13.019 ; qtot 2 +52 CH3_ 36 ALA CB 23 0 15.035 ; qtot 2 +53 C_ 36 ALA C 24 0.318198 12.011 ; qtot 2.45 +54 O_ 36 ALA O 24 -0.318198 15.9994 ; qtot 2 +; residue 37 THR_ rtp THR q 0.0 +55 N_ 37 THR N 25 -0.219203 14.0067 ; qtot 1.69 +56 H_ 37 THR H 25 0.219203 1.008 ; qtot 2 +57 CH1_ 37 THR CA 26 0 13.019 ; qtot 2 +58 CH1_ 37 THR CB 27 0.18809 13.019 ; qtot 2.266 +59 OA_ 37 THR OG1 27 -0.47659 15.9994 ; qtot 1.592 +60 H_ 37 THR HG1 27 0.2885 1.008 ; qtot 2 +61 CH3_ 37 THR CG2 28 0 15.035 ; qtot 2 +62 C_ 37 THR C 29 0.318198 12.011 ; qtot 2.45 +63 O_ 37 THR O 29 -0.318198 15.9994 ; qtot 2 +; residue 38 GLY_ rtp GLY q 0.0 +64 N_ 38 GLY N 30 -0.219203 14.0067 ; qtot 1.69 +65 H_ 38 GLY H 30 0.219203 1.008 ; qtot 2 +66 CH2_ 38 GLY CA 31 0 14.027 ; qtot 2 +67 C_ 38 GLY C 32 0.318198 12.011 ; qtot 2.45 +68 O_ 38 GLY O 32 -0.318198 15.9994 ; qtot 2 +; residue 39 MET_ rtp MET q 0.0 +69 N_ 39 MET N 33 -0.219203 14.0067 ; qtot 1.69 +70 H_ 39 MET H 33 0.219203 1.008 ; qtot 2 +71 CH1_ 39 MET CA 34 0 13.019 ; qtot 2 +72 CH2_ 39 MET CB 34 0 14.027 ; qtot 2 +73 CH2_ 39 MET CG 35 0.170413 14.027 ; qtot 2.241 +74 S_ 39 MET SD 35 -0.340825 32.06 ; qtot 1.759 +75 CH3_ 39 MET CE 35 0.170413 15.035 ; qtot 2 +76 C_ 39 MET C 36 0.318198 12.011 ; qtot 2.45 +77 O_ 39 MET O 36 -0.318198 15.9994 ; qtot 2 +; residue 40 VAL_ rtp VAL q 0.0 +78 N_ 40 VAL N 37 -0.219203 14.0067 ; qtot 1.69 +79 H_ 40 VAL H 37 0.219203 1.008 ; qtot 2 +80 CH1_ 40 VAL CA 38 0 13.019 ; qtot 2 +81 CH1_ 40 VAL CB 38 0 13.019 ; qtot 2 +82 CH3_ 40 VAL CG1 38 0 15.035 ; qtot 2 +83 CH3_ 40 VAL CG2 38 0 15.035 ; qtot 2 +84 C_ 40 VAL C 39 0.318198 12.011 ; qtot 2.45 +85 O_ 40 VAL O 39 -0.318198 15.9994 ; qtot 2 +; residue 41 GLY_ rtp GLY q 0.0 +86 N_ 41 GLY N 40 -0.219203 14.0067 ; qtot 1.69 +87 H_ 41 GLY H 40 0.219203 1.008 ; qtot 2 +88 CH2_ 41 GLY CA 41 0 14.027 ; qtot 2 +89 C_ 41 GLY C 42 0.318198 12.011 ; qtot 2.45 +90 O_ 41 GLY O 42 -0.318198 15.9994 ; qtot 2 +; residue 42 ALA_ rtp ALA q 0.0 +91 N_ 42 ALA N 43 -0.219203 14.0067 ; qtot 1.69 +92 H_ 42 ALA H 43 0.219203 1.008 ; qtot 2 +93 CH1_ 42 ALA CA 44 0 13.019 ; qtot 2 +94 CH3_ 42 ALA CB 44 0 15.035 ; qtot 2 +95 C_ 42 ALA C 45 0.318198 12.011 ; qtot 2.45 +96 O_ 42 ALA O 45 -0.318198 15.9994 ; qtot 2 +; residue 43 LEU_ rtp LEU q 0.0 +97 N_ 43 LEU N 46 -0.219203 14.0067 ; qtot 1.69 +98 H_ 43 LEU H 46 0.219203 1.008 ; qtot 2 +99 CH1_ 43 LEU CA 47 0 13.019 ; qtot 2 +100 CH2_ 43 LEU CB 47 0 14.027 ; qtot 2 +101 CH1_ 43 LEU CG 48 0 13.019 ; qtot 2 +102 CH3_ 43 LEU CD1 48 0 15.035 ; qtot 2 +103 CH3_ 43 LEU CD2 48 0 15.035 ; qtot 2 +104 C_ 43 LEU C 49 0.318198 12.011 ; qtot 2.45 +105 O_ 43 LEU O 49 -0.318198 15.9994 ; qtot 2 +; residue 44 LEU_ rtp LEU q 0.0 +106 N_ 44 LEU N 50 -0.219203 14.0067 ; qtot 1.69 +107 H_ 44 LEU H 50 0.219203 1.008 ; qtot 2 +108 CH1_ 44 LEU CA 51 0 13.019 ; qtot 2 +109 CH2_ 44 LEU CB 51 0 14.027 ; qtot 2 +110 CH1_ 44 LEU CG 52 0 13.019 ; qtot 2 +111 CH3_ 44 LEU CD1 52 0 15.035 ; qtot 2 +112 CH3_ 44 LEU CD2 52 0 15.035 ; qtot 2 +113 C_ 44 LEU C 53 0.318198 12.011 ; qtot 2.45 +114 O_ 44 LEU O 53 -0.318198 15.9994 ; qtot 2 +; residue 45 LEU_ rtp LEU q 0.0 +115 N_ 45 LEU N 54 -0.219203 14.0067 ; qtot 1.69 +116 H_ 45 LEU H 54 0.219203 1.008 ; qtot 2 +117 CH1_ 45 LEU CA 55 0 13.019 ; qtot 2 +118 CH2_ 45 LEU CB 55 0 14.027 ; qtot 2 +119 CH1_ 45 LEU CG 56 0 13.019 ; qtot 2 +120 CH3_ 45 LEU CD1 56 0 15.035 ; qtot 2 +121 CH3_ 45 LEU CD2 56 0 15.035 ; qtot 2 +122 C_ 45 LEU C 57 0.318198 12.011 ; qtot 2.45 +123 O_ 45 LEU O 57 -0.318198 15.9994 ; qtot 2 +; residue 46 LEU_ rtp LEU q 0.0 +124 N_ 46 LEU N 58 -0.219203 14.0067 ; qtot 1.69 +125 H_ 46 LEU H 58 0.219203 1.008 ; qtot 2 +126 CH1_ 46 LEU CA 59 0 13.019 ; qtot 2 +127 CH2_ 46 LEU CB 59 0 14.027 ; qtot 2 +128 CH1_ 46 LEU CG 60 0 13.019 ; qtot 2 +129 CH3_ 46 LEU CD1 60 0 15.035 ; qtot 2 +130 CH3_ 46 LEU CD2 60 0 15.035 ; qtot 2 +131 C_ 46 LEU C 61 0.318198 12.011 ; qtot 2.45 +132 O_ 46 LEU O 61 -0.318198 15.9994 ; qtot 2 +; residue 47 LEU_ rtp LEU q 0.0 +133 N_ 47 LEU N 62 -0.219203 14.0067 ; qtot 1.69 +134 H_ 47 LEU H 62 0.219203 1.008 ; qtot 2 +135 CH1_ 47 LEU CA 63 0 13.019 ; qtot 2 +136 CH2_ 47 LEU CB 63 0 14.027 ; qtot 2 +137 CH1_ 47 LEU CG 64 0 13.019 ; qtot 2 +138 CH3_ 47 LEU CD1 64 0 15.035 ; qtot 2 +139 CH3_ 47 LEU CD2 64 0 15.035 ; qtot 2 +140 C_ 47 LEU C 65 0.318198 12.011 ; qtot 2.45 +141 O_ 47 LEU O 65 -0.318198 15.9994 ; qtot 2 +; residue 48 VAL_ rtp VAL q 0.0 +142 N_ 48 VAL N 66 -0.219203 14.0067 ; qtot 1.69 +143 H_ 48 VAL H 66 0.219203 1.008 ; qtot 2 +144 CH1_ 48 VAL CA 67 0 13.019 ; qtot 2 +145 CH1_ 48 VAL CB 67 0 13.019 ; qtot 2 +146 CH3_ 48 VAL CG1 67 0 15.035 ; qtot 2 +147 CH3_ 48 VAL CG2 67 0 15.035 ; qtot 2 +148 C_ 48 VAL C 68 0.318198 12.011 ; qtot 2.45 +149 O_ 48 VAL O 68 -0.318198 15.9994 ; qtot 2 +; residue 49 VAL_ rtp VAL q 0.0 +150 N_ 49 VAL N 69 -0.219203 14.0067 ; qtot 1.69 +151 H_ 49 VAL H 69 0.219203 1.008 ; qtot 2 +152 CH1_ 49 VAL CA 70 0 13.019 ; qtot 2 +153 CH1_ 49 VAL CB 70 0 13.019 ; qtot 2 +154 CH3_ 49 VAL CG1 70 0 15.035 ; qtot 2 +155 CH3_ 49 VAL CG2 70 0 15.035 ; qtot 2 +156 C_ 49 VAL C 71 0.318198 12.011 ; qtot 2.45 +157 O_ 49 VAL O 71 -0.318198 15.9994 ; qtot 2 +; residue 50 ALA_ rtp ALA q 0.0 +158 N_ 50 ALA N 72 -0.219203 14.0067 ; qtot 1.69 +159 H_ 50 ALA H 72 0.219203 1.008 ; qtot 2 +160 CH1_ 50 ALA CA 73 0 13.019 ; qtot 2 +161 CH3_ 50 ALA CB 73 0 15.035 ; qtot 2 +162 C_ 50 ALA C 74 0.318198 12.011 ; qtot 2.45 +163 O_ 50 ALA O 74 -0.318198 15.9994 ; qtot 2 +; residue 51 LEU_ rtp LEU q 0.0 +164 N_ 51 LEU N 75 -0.219203 14.0067 ; qtot 1.69 +165 H_ 51 LEU H 75 0.219203 1.008 ; qtot 2 +166 CH1_ 51 LEU CA 76 0 13.019 ; qtot 2 +167 CH2_ 51 LEU CB 76 0 14.027 ; qtot 2 +168 CH1_ 51 LEU CG 77 0 13.019 ; qtot 2 +169 CH3_ 51 LEU CD1 77 0 15.035 ; qtot 2 +170 CH3_ 51 LEU CD2 77 0 15.035 ; qtot 2 +171 C_ 51 LEU C 78 0.318198 12.011 ; qtot 2.45 +172 O_ 51 LEU O 78 -0.318198 15.9994 ; qtot 2 +; residue 52 GLY_ rtp GLY q 0.0 +173 N_ 52 GLY N 79 -0.219203 14.0067 ; qtot 1.69 +174 H_ 52 GLY H 79 0.219203 1.008 ; qtot 2 +175 CH2_ 52 GLY CA 80 0 14.027 ; qtot 2 +176 C_ 52 GLY C 81 0.318198 12.011 ; qtot 2.45 +177 O_ 52 GLY O 81 -0.318198 15.9994 ; qtot 2 +; residue 53 ILE_ rtp ILE q 0.0 +178 N_ 53 ILE N 82 -0.219203 14.0067 ; qtot 1.69 +179 H_ 53 ILE H 82 0.219203 1.008 ; qtot 2 +180 CH1_ 53 ILE CA 83 0 13.019 ; qtot 2 +181 CH1_ 53 ILE CB 84 0 13.019 ; qtot 2 +182 CH2_ 53 ILE CG1 84 0 14.027 ; qtot 2 +183 CH3_ 53 ILE CG2 84 0 15.035 ; qtot 2 +184 CH3_ 53 ILE CD 84 0 15.035 ; qtot 2 +185 C_ 53 ILE C 85 0.318198 12.011 ; qtot 2.45 +186 O_ 53 ILE O 85 -0.318198 15.9994 ; qtot 2 +; residue 54 GLY_ rtp GLY q 0.0 +187 N_ 54 GLY N 86 -0.219203 14.0067 ; qtot 1.69 +188 H_ 54 GLY H 86 0.219203 1.008 ; qtot 2 +189 CH2_ 54 GLY CA 87 0 14.027 ; qtot 2 +190 C_ 54 GLY C 88 0.318198 12.011 ; qtot 2.45 +191 O_ 54 GLY O 88 -0.318198 15.9994 ; qtot 2 +; residue 55 LEU_ rtp LEU q 0.0 +192 N_ 55 LEU N 89 -0.219203 14.0067 ; qtot 1.69 +193 H_ 55 LEU H 89 0.219203 1.008 ; qtot 2 +194 CH1_ 55 LEU CA 90 0 13.019 ; qtot 2 +195 CH2_ 55 LEU CB 90 0 14.027 ; qtot 2 +196 CH1_ 55 LEU CG 91 0 13.019 ; qtot 2 +197 CH3_ 55 LEU CD1 91 0 15.035 ; qtot 2 +198 CH3_ 55 LEU CD2 91 0 15.035 ; qtot 2 +199 C_ 55 LEU C 92 0.318198 12.011 ; qtot 2.45 +200 O_ 55 LEU O 92 -0.318198 15.9994 ; qtot 2 +; residue 56 PHE_ rtp PHE q 0.0 +201 N_ 56 PHE N 93 -0.219203 14.0067 ; qtot 1.69 +202 H_ 56 PHE H 93 0.219203 1.008 ; qtot 2 +203 CH1_ 56 PHE CA 94 0 13.019 ; qtot 2 +204 CH2_ 56 PHE CB 94 0 14.027 ; qtot 2 +205 C_ 56 PHE CG 94 0 12.011 ; qtot 2 +206 C_ 56 PHE CD1 95 -0.0989949 12.011 ; qtot 1.86 +207 HC_ 56 PHE HD1 95 0.0989949 1.008 ; qtot 2 +208 C_ 56 PHE CD2 96 -0.0989949 12.011 ; qtot 1.86 +209 HC_ 56 PHE HD2 96 0.0989949 1.008 ; qtot 2 +210 C_ 56 PHE CE1 97 -0.0989949 12.011 ; qtot 1.86 +211 HC_ 56 PHE HE1 97 0.0989949 1.008 ; qtot 2 +212 C_ 56 PHE CE2 98 -0.0989949 12.011 ; qtot 1.86 +213 HC_ 56 PHE HE2 98 0.0989949 1.008 ; qtot 2 +214 C_ 56 PHE CZ 99 -0.0989949 12.011 ; qtot 1.86 +215 HC_ 56 PHE HZ 99 0.0989949 1.008 ; qtot 2 +216 C_ 56 PHE C 100 0.318198 12.011 ; qtot 2.45 +217 O_ 56 PHE O 100 -0.318198 15.9994 ; qtot 2 +; residue 57 MET_ rtp MET q 0.0 +218 N_ 57 MET N 101 -0.219203 14.0067 ; qtot 1.69 +219 H_ 57 MET H 101 0.219203 1.008 ; qtot 2 +220 CH1_ 57 MET CA 102 0 13.019 ; qtot 2 +221 CH2_ 57 MET CB 102 0 14.027 ; qtot 2 +222 CH2_ 57 MET CG 103 0.170413 14.027 ; qtot 2.241 +223 S_ 57 MET SD 103 -0.340825 32.06 ; qtot 1.759 +224 CH3_ 57 MET CE 103 0.170413 15.035 ; qtot 2 +225 C_ 57 MET C 104 0.318198 12.011 ; qtot 2.45 +226 O_ 57 MET O 104 -0.318198 15.9994 ; qtot 2 +; residue 58 ARG_ rtp ARG q +1.0 +227 N_ 58 ARG N 105 -0.219203 14.0067 ; qtot 1.69 +228 H_ 58 ARG H 105 0.219203 1.008 ; qtot 2 +229 CH1_ 58 ARG CA 106 0 13.019 ; qtot 2 +230 CH2_ 58 ARG CB 106 0 14.027 ; qtot 2 +231 CH2_ 58 ARG CG 106 0 14.027 ; qtot 2 +232 CH2_ 58 ARG CD 107 0.0636396 14.027 ; qtot 2.09 +233 NE_ 58 ARG NE 107 -0.0777817 14.0067 ; qtot 1.98 +234 H_ 58 ARG HE 107 0.169706 1.008 ; qtot 2.22 +235 C_ 58 ARG CZ 107 0.240416 12.011 ; qtot 2.56 +236 NZ_ 58 ARG NH1 107 -0.183848 14.0067 ; qtot 2.3 +237 H_ 58 ARG HH11 107 0.169706 1.008 ; qtot 2.54 +238 H_ 58 ARG HH12 107 0.169706 1.008 ; qtot 2.78 +239 NZ_ 58 ARG NH2 107 -0.183848 14.0067 ; qtot 2.52 +240 H_ 58 ARG HH21 107 0.169706 1.008 ; qtot 2.76 +241 H_ 58 ARG HH22 107 0.169706 1.008 ; qtot 3 +242 C_ 58 ARG C 108 0.318198 12.011 ; qtot 3.45 +243 O_ 58 ARG O 108 -0.318198 15.9994 ; qtot 3 +; residue 59 ARG_ rtp ARG q +1.0 +244 N_ 59 ARG N 109 -0.219203 14.0067 ; qtot 2.69 +245 H_ 59 ARG H 109 0.219203 1.008 ; qtot 3 +246 CH1_ 59 ARG CA 110 0 13.019 ; qtot 3 +247 CH2_ 59 ARG CB 110 0 14.027 ; qtot 3 +248 CH2_ 59 ARG CG 110 0 14.027 ; qtot 3 +249 CH2_ 59 ARG CD 111 0.0636396 14.027 ; qtot 3.09 +250 NE_ 59 ARG NE 111 -0.0777817 14.0067 ; qtot 2.98 +251 H_ 59 ARG HE 111 0.169706 1.008 ; qtot 3.22 +252 C_ 59 ARG CZ 111 0.240416 12.011 ; qtot 3.56 +253 NZ_ 59 ARG NH1 111 -0.183848 14.0067 ; qtot 3.3 +254 H_ 59 ARG HH11 111 0.169706 1.008 ; qtot 3.54 +255 H_ 59 ARG HH12 111 0.169706 1.008 ; qtot 3.78 +256 NZ_ 59 ARG NH2 111 -0.183848 14.0067 ; qtot 3.52 +257 H_ 59 ARG HH21 111 0.169706 1.008 ; qtot 3.76 +258 H_ 59 ARG HH22 111 0.169706 1.008 ; qtot 4 +259 C_ 59 ARG C 112 0.318198 12.011 ; qtot 4.45 +260 O_ 59 ARG O 112 -0.318198 15.9994 ; qtot 4 +; residue 60 ARG_ rtp ARG q 0.0 +261 N_ 60 ARG N 113 -0.219203 14.0067 ; qtot 3.69 +262 H_ 60 ARG H 113 0.219203 1.008 ; qtot 4 +263 CH1_ 60 ARG CA 114 0 13.019 ; qtot 4 +264 CH2_ 60 ARG CB 114 0 14.027 ; qtot 4 +265 CH2_ 60 ARG CG 114 0 14.027 ; qtot 4 +266 CH2_ 60 ARG CD 115 0.0636396 14.027 ; qtot 4.09 +267 NE_ 60 ARG NE 115 -0.0777817 14.0067 ; qtot 3.98 +268 H_ 60 ARG HE 115 0.169706 1.008 ; qtot 4.22 +269 C_ 60 ARG CZ 115 0.240416 12.011 ; qtot 4.56 +270 NZ_ 60 ARG NH1 115 -0.183848 14.0067 ; qtot 4.3 +271 H_ 60 ARG HH11 115 0.169706 1.008 ; qtot 4.54 +272 H_ 60 ARG HH12 115 0.169706 1.008 ; qtot 4.78 +273 NZ_ 60 ARG NH2 115 -0.183848 14.0067 ; qtot 4.52 +274 H_ 60 ARG HH21 115 0.169706 1.008 ; qtot 4.76 +275 H_ 60 ARG HH22 115 0.169706 1.008 ; qtot 5 +276 C_ 60 ARG C 116 0.190919 12.011 ; qtot 5.27 +277 OM_ 60 ARG O1 116 -0.449013 15.9994 ; qtot 4.635 +278 OM_ 60 ARG O2 116 -0.449013 15.9994 ; qtot 4 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.8700e+07 + 1 3 2 0.1000 1.8700e+07 + 1 4 2 0.1000 1.8700e+07 + 1 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 5 14 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1470 8.7100e+06 + 10 11 2 0.1000 1.8700e+07 + 10 12 2 0.1000 1.8700e+07 + 10 13 2 0.1000 1.8700e+07 + 14 15 2 0.1230 1.6600e+07 + 14 16 2 0.1330 1.1800e+07 + 16 17 2 0.1000 1.8700e+07 + 16 18 2 0.1470 8.7100e+06 + 18 19 2 0.1530 7.1500e+06 + 18 23 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 19 21 2 0.1530 7.1500e+06 + 20 22 2 0.1530 7.1500e+06 + 23 24 2 0.1230 1.6600e+07 + 23 25 2 0.1330 1.1800e+07 + 25 26 2 0.1470 8.7100e+06 + 25 29 2 0.1470 8.7100e+06 + 26 27 2 0.1530 7.1500e+06 + 26 30 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1330 1.1800e+07 + 32 33 2 0.1000 1.8700e+07 + 32 34 2 0.1470 8.7100e+06 + 34 35 2 0.1530 7.1500e+06 + 34 38 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1000 1.5700e+07 + 38 39 2 0.1230 1.6600e+07 + 38 40 2 0.1330 1.1800e+07 + 40 41 2 0.1000 1.8700e+07 + 40 42 2 0.1470 8.7100e+06 + 42 43 2 0.1530 7.1500e+06 + 42 47 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 43 45 2 0.1530 7.1500e+06 + 44 46 2 0.1530 7.1500e+06 + 47 48 2 0.1230 1.6600e+07 + 47 49 2 0.1330 1.1800e+07 + 49 50 2 0.1000 1.8700e+07 + 49 51 2 0.1470 8.7100e+06 + 51 52 2 0.1530 7.1500e+06 + 51 53 2 0.1530 7.1500e+06 + 53 54 2 0.1230 1.6600e+07 + 53 55 2 0.1330 1.1800e+07 + 55 56 2 0.1000 1.8700e+07 + 55 57 2 0.1470 8.7100e+06 + 57 58 2 0.1530 7.1500e+06 + 57 62 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 61 2 0.1530 7.1500e+06 + 59 60 2 0.1000 1.5700e+07 + 62 63 2 0.1230 1.6600e+07 + 62 64 2 0.1330 1.1800e+07 + 64 65 2 0.1000 1.8700e+07 + 64 66 2 0.1470 8.7100e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1230 1.6600e+07 + 67 69 2 0.1330 1.1800e+07 + 69 70 2 0.1000 1.8700e+07 + 69 71 2 0.1470 8.7100e+06 + 71 72 2 0.1530 7.1500e+06 + 71 76 2 0.1530 7.1500e+06 + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1830 5.6200e+06 + 74 75 2 0.1780 5.9400e+06 + 76 77 2 0.1230 1.6600e+07 + 76 78 2 0.1330 1.1800e+07 + 78 79 2 0.1000 1.8700e+07 + 78 80 2 0.1470 8.7100e+06 + 80 81 2 0.1530 7.1500e+06 + 80 84 2 0.1530 7.1500e+06 + 81 82 2 0.1530 7.1500e+06 + 81 83 2 0.1530 7.1500e+06 + 84 85 2 0.1230 1.6600e+07 + 84 86 2 0.1330 1.1800e+07 + 86 87 2 0.1000 1.8700e+07 + 86 88 2 0.1470 8.7100e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1230 1.6600e+07 + 89 91 2 0.1330 1.1800e+07 + 91 92 2 0.1000 1.8700e+07 + 91 93 2 0.1470 8.7100e+06 + 93 94 2 0.1530 7.1500e+06 + 93 95 2 0.1530 7.1500e+06 + 95 96 2 0.1230 1.6600e+07 + 95 97 2 0.1330 1.1800e+07 + 97 98 2 0.1000 1.8700e+07 + 97 99 2 0.1470 8.7100e+06 + 99 100 2 0.1530 7.1500e+06 + 99 104 2 0.1530 7.1500e+06 + 100 101 2 0.1530 7.1500e+06 + 101 102 2 0.1530 7.1500e+06 + 101 103 2 0.1530 7.1500e+06 + 104 105 2 0.1230 1.6600e+07 + 104 106 2 0.1330 1.1800e+07 + 106 107 2 0.1000 1.8700e+07 + 106 108 2 0.1470 8.7100e+06 + 108 109 2 0.1530 7.1500e+06 + 108 113 2 0.1530 7.1500e+06 + 109 110 2 0.1530 7.1500e+06 + 110 111 2 0.1530 7.1500e+06 + 110 112 2 0.1530 7.1500e+06 + 113 114 2 0.1230 1.6600e+07 + 113 115 2 0.1330 1.1800e+07 + 115 116 2 0.1000 1.8700e+07 + 115 117 2 0.1470 8.7100e+06 + 117 118 2 0.1530 7.1500e+06 + 117 122 2 0.1530 7.1500e+06 + 118 119 2 0.1530 7.1500e+06 + 119 120 2 0.1530 7.1500e+06 + 119 121 2 0.1530 7.1500e+06 + 122 123 2 0.1230 1.6600e+07 + 122 124 2 0.1330 1.1800e+07 + 124 125 2 0.1000 1.8700e+07 + 124 126 2 0.1470 8.7100e+06 + 126 127 2 0.1530 7.1500e+06 + 126 131 2 0.1530 7.1500e+06 + 127 128 2 0.1530 7.1500e+06 + 128 129 2 0.1530 7.1500e+06 + 128 130 2 0.1530 7.1500e+06 + 131 132 2 0.1230 1.6600e+07 + 131 133 2 0.1330 1.1800e+07 + 133 134 2 0.1000 1.8700e+07 + 133 135 2 0.1470 8.7100e+06 + 135 136 2 0.1530 7.1500e+06 + 135 140 2 0.1530 7.1500e+06 + 136 137 2 0.1530 7.1500e+06 + 137 138 2 0.1530 7.1500e+06 + 137 139 2 0.1530 7.1500e+06 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259 2 109.50 520.00 + 247 246 259 2 109.50 520.00 + 246 247 248 2 111.00 530.00 + 247 248 249 2 111.00 530.00 + 248 249 250 2 109.50 520.00 + 249 250 251 2 116.00 465.00 + 249 250 252 2 124.00 730.00 + 251 250 252 2 120.00 390.00 + 250 252 253 2 120.00 670.00 + 250 252 256 2 120.00 670.00 + 253 252 256 2 120.00 670.00 + 252 253 254 2 120.00 390.00 + 252 253 255 2 120.00 390.00 + 254 253 255 2 120.00 445.00 + 252 256 257 2 120.00 390.00 + 252 256 258 2 120.00 390.00 + 257 256 258 2 120.00 445.00 + 246 259 260 2 121.00 685.00 + 246 259 261 2 115.00 610.00 + 260 259 261 2 124.00 730.00 + 259 261 262 2 123.00 415.00 + 259 261 263 2 122.00 700.00 + 262 261 263 2 115.00 460.00 + 261 263 264 2 109.50 520.00 + 261 263 276 2 109.50 520.00 + 264 263 276 2 109.50 520.00 + 263 264 265 2 111.00 530.00 + 264 265 266 2 111.00 530.00 + 265 266 267 2 109.50 520.00 + 266 267 268 2 116.00 465.00 + 266 267 269 2 124.00 730.00 + 268 267 269 2 120.00 390.00 + 267 269 270 2 120.00 670.00 + 267 269 273 2 120.00 670.00 + 270 269 273 2 120.00 670.00 + 269 270 271 2 120.00 390.00 + 269 270 272 2 120.00 390.00 + 271 270 272 2 120.00 445.00 + 269 273 274 2 120.00 390.00 + 269 273 275 2 120.00 390.00 + 274 273 275 2 120.00 445.00 + 263 276 277 2 117.00 635.00 + 263 276 278 2 117.00 635.00 + 277 276 278 2 126.00 770.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +2 1 5 14 1 0.000 1.885 3 +1 5 6 7 1 0.000 2.96 3 +1 5 14 16 1 0.000 0.5 6 +5 6 7 8 1 0.000 2.96 3 +6 7 8 9 1 0.000 2.96 3 +7 8 9 10 1 0.000 2.96 3 +8 9 10 11 1 0.000 1.885 3 +5 14 16 18 1 180.000 16.75 2 +14 16 18 23 1 180.000 0.5 6 +16 18 19 20 1 0.000 2.96 3 +16 18 23 25 1 0.000 0.5 6 +18 19 20 22 1 0.000 2.96 3 +18 23 25 26 1 180.000 16.75 2 +23 25 26 30 1 180.000 0.5 6 +26 25 29 28 1 180.000 0.5 6 +25 26 27 28 1 0.000 2.96 3 +25 26 30 32 1 0.000 0.5 6 +26 27 28 29 1 0.000 2.96 3 +27 28 29 25 1 0.000 2.96 3 +26 30 32 34 1 180.000 16.75 2 +30 32 34 38 1 180.000 0.5 6 +32 34 35 36 1 0.000 2.96 3 +32 34 38 40 1 0.000 0.5 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266 267 1 0.000 2.96 3 +265 266 267 269 1 180.000 0.5 6 +266 267 269 270 1 180.000 16.75 2 +267 269 270 271 1 180.000 16.75 2 +267 269 273 274 1 180.000 16.75 2 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +5 1 14 6 2 35.26439 167.423085 +14 5 16 15 2 0.0 83.711545 +16 14 18 17 2 0.0 83.711545 +18 16 23 19 2 35.26439 167.423085 +18 21 20 19 2 35.26439 167.423085 +23 18 25 24 2 0.0 83.711545 +25 23 26 29 2 0.0 83.711545 +26 25 30 27 2 35.26439 167.423085 +30 26 32 31 2 0.0 83.711545 +32 30 34 33 2 0.0 83.711545 +34 32 38 35 2 35.26439 167.423085 +38 34 40 39 2 0.0 83.711545 +40 38 42 41 2 0.0 83.711545 +42 40 47 43 2 35.26439 167.423085 +42 45 44 43 2 35.26439 167.423085 +47 42 49 48 2 0.0 83.711545 +49 47 51 50 2 0.0 83.711545 +51 49 53 52 2 35.26439 167.423085 +53 51 55 54 2 0.0 83.711545 +55 53 57 56 2 0.0 83.711545 +57 55 62 58 2 35.26439 167.423085 +57 61 59 58 2 35.26439 167.423085 +62 57 64 63 2 0.0 83.711545 +64 62 66 65 2 0.0 83.711545 +67 66 69 68 2 0.0 83.711545 +69 67 71 70 2 0.0 83.711545 +71 69 76 72 2 35.26439 167.423085 +76 71 78 77 2 0.0 83.711545 +78 76 80 79 2 0.0 83.711545 +80 78 84 81 2 35.26439 167.423085 +80 82 83 81 2 35.26439 167.423085 +84 80 86 85 2 0.0 83.711545 +86 84 88 87 2 0.0 83.711545 +89 88 91 90 2 0.0 83.711545 +91 89 93 92 2 0.0 83.711545 +93 91 95 94 2 35.26439 167.423085 +95 93 97 96 2 0.0 83.711545 +97 95 99 98 2 0.0 83.711545 +99 97 104 100 2 35.26439 167.423085 +100 102 103 101 2 35.26439 167.423085 +104 99 106 105 2 0.0 83.711545 +106 104 108 107 2 0.0 83.711545 +108 106 113 109 2 35.26439 167.423085 +109 111 112 110 2 35.26439 167.423085 +113 108 115 114 2 0.0 83.711545 +115 113 117 116 2 0.0 83.711545 +117 115 122 118 2 35.26439 167.423085 +118 120 121 119 2 35.26439 167.423085 +122 117 124 123 2 0.0 83.711545 +124 122 126 125 2 0.0 83.711545 +126 124 131 127 2 35.26439 167.423085 +127 129 130 128 2 35.26439 167.423085 +131 126 133 132 2 0.0 83.711545 +133 131 135 134 2 0.0 83.711545 +135 133 140 136 2 35.26439 167.423085 +136 138 139 137 2 35.26439 167.423085 +140 135 142 141 2 0.0 83.711545 +142 140 144 143 2 0.0 83.711545 +144 142 148 145 2 35.26439 167.423085 +144 146 147 145 2 35.26439 167.423085 +148 144 150 149 2 0.0 83.711545 +150 148 152 151 2 0.0 83.711545 +152 150 156 153 2 35.26439 167.423085 +152 154 155 153 2 35.26439 167.423085 +156 152 158 157 2 0.0 83.711545 +158 156 160 159 2 0.0 83.711545 +160 158 162 161 2 35.26439 167.423085 +162 160 164 163 2 0.0 83.711545 +164 162 166 165 2 0.0 83.711545 +166 164 171 167 2 35.26439 167.423085 +167 169 170 168 2 35.26439 167.423085 +171 166 173 172 2 0.0 83.711545 +173 171 175 174 2 0.0 83.711545 +176 175 178 177 2 0.0 83.711545 +178 176 180 179 2 0.0 83.711545 +180 178 185 181 2 35.26439 167.423085 +180 183 182 181 2 35.26439 167.423085 +185 180 187 186 2 0.0 83.711545 +187 185 189 188 2 0.0 83.711545 +190 189 192 191 2 0.0 83.711545 +192 190 194 193 2 0.0 83.711545 +194 192 199 195 2 35.26439 167.423085 +195 197 198 196 2 35.26439 167.423085 +199 194 201 200 2 0.0 83.711545 +201 199 203 202 2 0.0 83.711545 +203 201 216 204 2 35.26439 167.423085 +204 208 206 205 2 0.0 83.711545 +205 206 210 214 2 0.0 83.711545 +205 208 212 214 2 0.0 83.711545 +206 205 210 207 2 0.0 83.711545 +206 205 208 212 2 0.0 83.711545 +206 210 214 212 2 0.0 83.711545 +208 205 212 209 2 0.0 83.711545 +208 205 206 210 2 0.0 83.711545 +208 212 214 210 2 0.0 83.711545 +210 214 206 211 2 0.0 83.711545 +212 214 208 213 2 0.0 83.711545 +214 210 212 215 2 0.0 83.711545 +216 203 218 217 2 0.0 83.711545 +218 216 220 219 2 0.0 83.711545 +220 218 225 221 2 35.26439 167.423085 +225 220 227 226 2 0.0 83.711545 +227 225 229 228 2 0.0 83.711545 +229 227 242 230 2 35.26439 167.423085 +233 232 235 234 2 0.0 83.711545 +233 239 236 235 2 0.0 83.711545 +235 238 237 236 2 0.0 83.711545 +235 241 240 239 2 0.0 83.711545 +242 229 244 243 2 0.0 83.711545 +244 242 246 245 2 0.0 83.711545 +246 244 259 247 2 35.26439 167.423085 +250 249 252 251 2 0.0 83.711545 +250 256 253 252 2 0.0 83.711545 +252 255 254 253 2 0.0 83.711545 +252 258 257 256 2 0.0 83.711545 +259 246 261 260 2 0.0 83.711545 +261 259 263 262 2 0.0 83.711545 +263 261 276 264 2 35.26439 167.423085 +267 266 269 268 2 0.0 83.711545 +267 273 270 269 2 0.0 83.711545 +269 272 271 270 2 0.0 83.711545 +269 275 274 273 2 0.0 83.711545 +276 263 278 277 2 0.0 83.711545 + +; Include Position restraint file +; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000 + +[ position_restraints ] +; i funct fcx fcy fcz + 66 1 400 400 0 + 88 1 400 400 0 + 220 1 400 400 0 + + +; Include water topology +[ moleculetype ] +; molname nrexcl +SOL 2 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass +1 OW_ 1 SOL OW 1 -0.579828 15.99940 +2 H_ 1 SOL HW1 1 0.289914 1.00800 +3 H_ 1 SOL HW2 1 0.289914 1.00800 + +[ settles ] +; OW funct doh dhh +1 1 0.1 0.16330 + +[ exclusions ] +1 2 3 +2 1 3 +3 1 2 + + +; Include topology for ions +[ moleculetype ] +; molname nrexcl +CU1 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU1+ 1 CU1 CU 1 1 63.54600 + +[ moleculetype ] +; molname nrexcl +CU 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU2+ 1 CU CU 1 2 63.54600 + +[ moleculetype ] +; molname nrexcl +ZN 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 ZN2+ 1 ZN ZN 1 2 65.37000 + +[ moleculetype ] +; molname nrexcl +MG 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 MG2+ 1 MG MG 1 2 24.30500 + +[ moleculetype ] +; molname nrexcl +CA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CA2+ 1 CA CA 1 2 40.08000 + +[ moleculetype ] +; molname nrexcl +NA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 NA+_ 1 NA NA 1 0.707107 22.9898 + +[ moleculetype ] +; molname nrexcl +CL 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CL-_ 1 CL CL 1 -0.707107 35.45300 + +[ system ] +; Name +Protein + +[ molecules ] +; Compound #mols +Protein_chain_A 1 +Protein_chain_B 1 + +POPC 142 +PIP2 1 +SOL 6596 +NA 37 +CL 40 diff --git a/regtest/basic/rt-hrex-3/processed.top b/regtest/basic/rt-hrex-3/processed.top new file mode 100644 index 0000000000000000000000000000000000000000..1e0224ab3df6ea4442a1730f50ced378e6820e92 --- /dev/null +++ b/regtest/basic/rt-hrex-3/processed.top @@ -0,0 +1,14797 @@ +; +; File 'protein.top' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a standalone topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +; Include forcefield parameters + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 1 no 1.0 1.0 + +[ atomtypes ] +;name at.num mass charge ptype c6 c12 + O 8 0.000 0.000 A 0.0022619536 1e-06 + OM 8 0.000 0.000 A 0.0022619536 7.4149321e-07 + OA 8 0.000 0.000 A 0.0022619536 1.505529e-06 + OE 8 0.000 0.000 A 0.0022619536 1.21e-06 + OW 8 0.000 0.000 A 0.0026173456 2.634129e-06 + N 7 0.000 0.000 A 0.0024364096 2.319529e-06 + NT 7 0.000 0.000 A 0.0024364096 5.0625e-06 + NL 7 0.000 0.000 A 0.0024364096 2.319529e-06 + NR 7 0.000 0.000 A 0.0024364096 3.389281e-06 + NZ 7 0.000 0.000 A 0.0024364096 2.319529e-06 + NE 7 0.000 0.000 A 0.0024364096 2.319529e-06 + C 6 0.000 0.000 A 0.0023406244 4.937284e-06 + CH0 6 0.000 0.000 A 0.0023970816 0.0002053489 + CH1 6 0.000 0.000 A 0.00606841 9.70225e-05 + CH2 6 0.000 0.000 A 0.0074684164 3.3965584e-05 + CH3 6 0.000 0.000 A 0.0096138025 2.6646244e-05 + CH4 6 0.000 0.000 A 0.01317904 3.4363044e-05 + CH2r 6 0.000 0.000 A 0.0073342096 2.8058209e-05 + CR1 6 0.000 0.000 A 0.0055130625 1.5116544e-05 + HC 1 0.000 0.000 A 8.464e-05 1.5129e-08 + H 1 0.000 0.000 A 0 0 + DUM 0 0.000 0.000 A 0 0 + S 16 0.000 0.000 A 0.0099840064 1.3075456e-05 + CU1+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 + CU2+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 + FE 26 0.000 0.000 A 0 0 + ZN2+ 30 0.000 0.000 A 0.0004182025 9.4400656e-09 + MG2+ 12 0.000 0.000 A 6.52864e-05 3.4082244e-09 + CA2+ 20 0.000 0.000 A 0.00100489 4.9801249e-07 + P 15 0.000 0.000 A 0.01473796 2.2193521e-05 + AR 18 0.000 0.000 A 0.0062647225 9.847044e-06 + F 9 0.000 0.000 A 0.0011778624 7.6073284e-07 + CL 17 0.000 0.000 A 0.0087647044 1.5295921e-05 + BR 35 0.000 0.000 A 0.02765569 6.5480464e-05 + CMet 6 0.000 0.000 A 0.0088755241 1.936e-05 + OMet 8 0.000 0.000 A 0.0022619536 2.325625e-06 + NA+ 11 0.000 0.000 A 7.2063121e-05 2.1025e-08 + CL- 17 0.000 0.000 A 0.01380625 0.0001069156 + CChl 6 0.000 0.000 A 0.0026308693 4.064256e-06 +CLChl 17 0.000 0.000 A 0.0083066819 1.3764842e-05 + HChl 1 0.000 0.000 A 3.76996e-05 4.2999495e-09 +SDmso 16 0.000 0.000 A 0.010561673 2.149806e-05 +CDmso 6 0.000 0.000 A 0.0096138025 2.6646244e-05 +ODmso 8 0.000 0.000 A 0.0022707131 7.5144626e-07 + CCl4 6 0.000 0.000 A 0.0026308693 7.5999462e-06 +CLCl4 17 0.000 0.000 A 0.0076040144 1.2767758e-05 + FTFE 9 0.000 0.000 A 0.0011778624 1e-06 + CTFE 6 0.000 0.000 A 0.0023406244 3.374569e-06 +CHTFE 6 0.000 0.000 A 0.0071048041 2.5775929e-05 + OTFE 8 0.000 0.000 A 0.0022619536 1.505529e-06 +CUrea 6 0.000 0.000 A 0.0048868488 1.3589545e-05 +OUrea 8 0.000 0.000 A 0.0023639044 1.5898688e-06 +NUrea 7 0.000 0.000 A 0.0033527574 3.9509513e-06 + SI 14 0.000 0.000 A 0.01473796 2.2193521e-05 + MNH3 0 0.000 0.000 A 0.0 0.0 + MW 0 0.000 0.000 D 0.0 0.0 + +[ nonbond_params ] +; i j func c6 c12 + OM O 1 0.0022619536 8.611e-07 + OA O 1 0.0022619536 1.38651e-06 + OA OM 1 0.0022619536 2.258907e-06 + OE O 1 0.0022619536 1.1e-06 + OE OM 1 0.0022619536 9.4721e-07 + OE OA 1 0.0022619536 1.505529e-06 + OW O 1 0.0024331696 1.83399e-06 + OW OM 1 0.0024331696 2.987943e-06 + OW OA 1 0.0024331696 1.991421e-06 + OW OE 1 0.0024331696 1.991421e-06 + N O 1 0.0023475616 2.19559e-06 + N OM 1 0.0023475616 3.577063e-06 + N OA 1 0.0023475616 2.384061e-06 + N OE 1 0.0023475616 2.384061e-06 + N OW 1 0.0025252576 3.153489e-06 + NT O 1 0.0023475616 2.5425e-06 + NT OM 1 0.0023475616 4.14225e-06 + NT OA 1 0.0023475616 2.76075e-06 + NT OE 1 0.0023475616 2.76075e-06 + NT OW 1 0.0025252576 3.65175e-06 + NT N 1 0.0024364096 4.37175e-06 + NL O 1 0.0023475616 3.46684e-06 + NL OM 1 0.0023475616 9.412624e-06 + NL OA 1 0.0023475616 3.764436e-06 + NL OE 1 0.0023475616 3.764436e-06 + NL OW 1 0.0025252576 4.979364e-06 + NL N 1 0.0024364096 2.319529e-06 + NL NT 1 0.0024364096 6.903e-06 + NR O 1 0.0023475616 2.08033e-06 + NR OM 1 0.0023475616 3.389281e-06 + NR OA 1 0.0023475616 2.258907e-06 + NR OE 1 0.0023475616 2.258907e-06 + NR OW 1 0.0025252576 2.987943e-06 + NR N 1 0.0024364096 3.577063e-06 + NR NT 1 0.0024364096 4.14225e-06 + NR NL 1 0.0024364096 5.648188e-06 + NZ O 1 0.0023475616 2.42724e-06 + NZ OM 1 0.0023475616 6.590064e-06 + NZ OA 1 0.0023475616 2.635596e-06 + NZ OE 1 0.0023475616 2.635596e-06 + NZ OW 1 0.0025252576 3.486204e-06 + NZ N 1 0.0024364096 2.319529e-06 + NZ NT 1 0.0024364096 4.833e-06 + NZ NL 1 0.0024364096 2.319529e-06 + NZ NR 1 0.0024364096 3.954468e-06 + NE O 1 0.0023475616 2.24192e-06 + NE OM 1 0.0023475616 6.086912e-06 + NE OA 1 0.0023475616 2.434368e-06 + NE OE 1 0.0023475616 2.434368e-06 + NE OW 1 0.0025252576 3.220032e-06 + NE N 1 0.0024364096 2.319529e-06 + NE NT 1 0.0024364096 4.464e-06 + NE NL 1 0.0024364096 2.319529e-06 + NE NR 1 0.0024364096 3.652544e-06 + NE NZ 1 0.0024364096 2.319529e-06 + C O 1 0.0023009528 2.222e-06 + C OM 1 0.0023009528 1.9133642e-06 + C OA 1 0.0023009528 2.4442e-06 + C OE 1 0.0023009528 2.4442e-06 + C OW 1 0.0024751208 3.606306e-06 + C N 1 0.0023880368 3.384106e-06 + C NT 1 0.0023880368 3.384106e-06 + C NL 1 0.0023880368 3.384106e-06 + C NR 1 0.0023880368 3.384106e-06 + C NZ 1 0.0023880368 3.384106e-06 + C NE 1 0.0023880368 3.384106e-06 + CH0 O 1 0.0023285376 1.433e-05 + CH0 OM 1 0.0023285376 1.2339563e-05 + CH0 OA 1 0.0023285376 1.5763e-05 + CH0 OE 1 0.0023285376 1.5763e-05 + CH0 OW 1 0.0025047936 2.325759e-05 + CH0 N 1 0.0024166656 2.182459e-05 + CH0 NT 1 0.0024166656 2.182459e-05 + CH0 NL 1 0.0024166656 2.182459e-05 + CH0 NR 1 0.0024166656 2.182459e-05 + CH0 NZ 1 0.0024166656 2.182459e-05 + CH0 NE 1 0.0024166656 2.182459e-05 + CH0 C 1 0.0023686848 3.184126e-05 + CH1 O 1 0.003704924 9.85e-06 + CH1 OM 1 0.003704924 8.481835e-06 + CH1 OA 1 0.003704924 1.0835e-05 + CH1 OE 1 0.003704924 1.0835e-05 + CH1 OW 1 0.003985364 1.598655e-05 + CH1 N 1 0.003845144 1.500155e-05 + CH1 NT 1 0.003845144 1.500155e-05 + CH1 NL 1 0.003845144 1.500155e-05 + CH1 NR 1 0.003845144 1.500155e-05 + CH1 NZ 1 0.003845144 1.500155e-05 + CH1 NE 1 0.003845144 1.500155e-05 + CH1 C 1 0.003768802 2.18867e-05 + CH1 CH0 1 0.003813984 0.0001411505 + CH2 O 1 0.0041101352 5.828e-06 + CH2 OM 1 0.0041101352 5.0184908e-06 + CH2 OA 1 0.0041101352 6.4108e-06 + CH2 OE 1 0.0041101352 6.4108e-06 + CH2 OW 1 0.0044212472 9.458844e-06 + CH2 N 1 0.0042656912 8.876044e-06 + CH2 NT 1 0.0042656912 8.876044e-06 + CH2 NL 1 0.0042656912 8.876044e-06 + CH2 NR 1 0.0042656912 8.876044e-06 + CH2 NZ 1 0.0042656912 8.876044e-06 + CH2 NE 1 0.0042656912 8.876044e-06 + CH2 C 1 0.0041809996 1.2949816e-05 + CH2 CH0 1 0.0042311232 8.351524e-05 + CH2 CH1 1 0.006732118 5.74058e-05 + CH3 O 1 0.004663258 5.162e-06 + CH3 OM 1 0.004663258 4.4449982e-06 + CH3 OA 1 0.004663258 5.6782e-06 + CH3 OE 1 0.004663258 5.6782e-06 + CH3 OW 1 0.005016238 8.377926e-06 + CH3 N 1 0.004839748 7.861726e-06 + CH3 NT 1 0.004839748 7.861726e-06 + CH3 NL 1 0.004839748 7.861726e-06 + CH3 NR 1 0.004839748 7.861726e-06 + CH3 NZ 1 0.004839748 7.861726e-06 + CH3 NE 1 0.004839748 7.861726e-06 + CH3 C 1 0.004743659 1.1469964e-05 + CH3 CH0 1 0.004800528 7.397146e-05 + CH3 CH1 1 0.007638095 5.08457e-05 + CH3 CH2 1 0.008473481 3.0084136e-05 + CH4 O 1 0.005459888 5.862e-06 + CH4 OM 1 0.005459888 5.0477682e-06 + CH4 OA 1 0.005459888 6.4482e-06 + CH4 OE 1 0.005459888 6.4482e-06 + CH4 OW 1 0.005873168 9.514026e-06 + CH4 N 1 0.005666528 8.927826e-06 + CH4 NT 1 0.005666528 8.927826e-06 + CH4 NL 1 0.005666528 8.927826e-06 + CH4 NR 1 0.005666528 8.927826e-06 + CH4 NZ 1 0.005666528 8.927826e-06 + CH4 NE 1 0.005666528 8.927826e-06 + CH4 C 1 0.005554024 1.3025364e-05 + CH4 CH0 1 0.005620608 8.400246e-05 + CH4 CH1 1 0.00894292 5.77407e-05 + CH4 CH2 1 0.009921016 3.4163736e-05 + CH4 CH3 1 0.01125614 3.0259644e-05 + CH2r O 1 0.0040730384 5.297e-06 + CH2r OM 1 0.0040730384 4.5612467e-06 + CH2r OA 1 0.0040730384 5.8267e-06 + CH2r OE 1 0.0040730384 5.8267e-06 + CH2r OW 1 0.0043813424 8.597031e-06 + CH2r N 1 0.0042271904 8.067331e-06 + CH2r NT 1 0.0042271904 8.067331e-06 + CH2r NL 1 0.0042271904 8.067331e-06 + CH2r NR 1 0.0042271904 8.067331e-06 + CH2r NZ 1 0.0042271904 8.067331e-06 + CH2r NE 1 0.0042271904 8.067331e-06 + CH2r C 1 0.0041432632 1.1769934e-05 + CH2r CH0 1 0.0041929344 7.590601e-05 + CH2r CH1 1 0.006671356 5.217545e-05 + CH2r CH2 1 0.0074010088 3.0870916e-05 + CH2r CH3 1 0.008397002 2.7343114e-05 + CH2r CH4 1 0.009831472 3.1051014e-05 + CR1 O 1 0.00353133 3.888e-06 + CR1 OM 1 0.00353133 3.3479568e-06 + CR1 OA 1 0.00353133 4.2768e-06 + CR1 OE 1 0.00353133 4.2768e-06 + CR1 OW 1 0.00379863 6.310224e-06 + CR1 N 1 0.00366498 5.921424e-06 + CR1 NT 1 0.00366498 5.921424e-06 + CR1 NL 1 0.00366498 5.921424e-06 + CR1 NR 1 0.00366498 5.921424e-06 + CR1 NZ 1 0.00366498 5.921424e-06 + CR1 NE 1 0.00366498 5.921424e-06 + CR1 C 1 0.003592215 8.639136e-06 + CR1 CH0 1 0.00363528 5.571504e-05 + CR1 CH1 1 0.005784075 3.82968e-05 + CR1 CH2 1 0.006416685 2.2659264e-05 + CR1 CH3 1 0.0072802125 2.0069856e-05 + CR1 CH4 1 0.0085239 2.2791456e-05 + CR1 CH2r 1 0.00635877 2.0594736e-05 + HC O 1 0.000437552 1.23e-07 + HC OM 1 0.000437552 1.059153e-07 + HC OA 1 0.000437552 1.353e-07 + HC OE 1 0.000437552 1.353e-07 + HC OW 1 0.000470672 1.99629e-07 + HC N 1 0.000454112 1.87329e-07 + HC NT 1 0.000454112 1.87329e-07 + HC NL 1 0.000454112 1.87329e-07 + HC NR 1 0.000454112 1.87329e-07 + HC NZ 1 0.000454112 1.87329e-07 + HC NE 1 0.000454112 1.87329e-07 + HC C 1 0.000445096 2.73306e-07 + HC CH0 1 0.000450432 1.76259e-06 + HC CH1 1 0.00071668 1.21155e-06 + HC CH2 1 0.000795064 7.16844e-07 + HC CH3 1 0.00090206 6.34926e-07 + HC CH4 1 0.00105616 7.21026e-07 + HC CH2r 1 0.000787888 6.51531e-07 + HC CR1 1 0.0006831 4.78224e-07 + H O 1 0 0 + H OM 1 0 0 + H OA 1 0 0 + H OE 1 0 0 + H OW 1 0 0 + H N 1 0 0 + H NT 1 0 0 + H NL 1 0 0 + H NR 1 0 0 + H NZ 1 0 0 + H NE 1 0 0 + H C 1 0 0 + H CH0 1 0 0 + H CH1 1 0 0 + H CH2 1 0 0 + H CH3 1 0 0 + H CH4 1 0 0 + H CH2r 1 0 0 + H CR1 1 0 0 + H HC 1 0 0 + DUM O 1 0 0 + DUM OM 1 0 0 + DUM OA 1 0 0 + DUM OE 1 0 0 + DUM OW 1 0 0 + DUM N 1 0 0 + DUM NT 1 0 0 + DUM NL 1 0 0 + DUM NR 1 0 0 + DUM NZ 1 0 0 + DUM NE 1 0 0 + DUM C 1 0 0 + DUM CH0 1 0 0 + DUM CH1 1 0 0 + DUM CH2 1 0 0 + DUM CH3 1 0 0 + DUM CH4 1 0 0 + DUM CH2r 1 0 0 + DUM CR1 1 0 0 + DUM HC 1 0 0 + DUM H 1 0 0 + S O 1 0.0047521952 3.616e-06 + S OM 1 0.0047521952 3.1137376e-06 + S OA 1 0.0047521952 3.9776e-06 + S OE 1 0.0047521952 3.9776e-06 + S OW 1 0.0051119072 5.868768e-06 + S N 1 0.0049320512 5.507168e-06 + S NT 1 0.0049320512 5.507168e-06 + S NL 1 0.0049320512 5.507168e-06 + S NR 1 0.0049320512 5.507168e-06 + S NZ 1 0.0049320512 5.507168e-06 + S NE 1 0.0049320512 5.507168e-06 + S C 1 0.0048341296 8.034752e-06 + S CH0 1 0.0048920832 5.181728e-05 + S CH1 1 0.007783768 3.56176e-05 + S CH2 1 0.0086350864 2.1074048e-05 + S CH3 1 0.009797156 1.8665792e-05 + S CH4 1 0.011470816 2.1196992e-05 + S CH2r 1 0.0085571488 1.9153952e-05 + S CR1 1 0.00741906 1.4059008e-05 + S HC 1 0.000919264 4.44768e-07 + S H 1 0 0 + S DUM 1 0 0 + CU1+ O 1 0.000972602 2.5425e-07 + CU1+ OM 1 0.000972602 6.903e-07 + CU1+ OA 1 0.000972602 2.76075e-07 + CU1+ OE 1 0.000972602 2.76075e-07 + CU1+ OW 1 0.001046222 3.65175e-07 + CU1+ N 1 0.001009412 1.0903157e-07 + CU1+ NT 1 0.001009412 1.0903157e-07 + CU1+ NL 1 0.001009412 1.0903157e-07 + CU1+ NR 1 0.001009412 4.14225e-07 + CU1+ NZ 1 0.001009412 1.0903157e-07 + CU1+ NE 1 0.001009412 1.0903157e-07 + CU1+ C 1 0.000989371 1.5907298e-07 + CU1+ CH0 1 0.001001232 1.0258847e-06 + CU1+ CH1 1 0.001593055 7.051615e-07 + CU1+ CH2 1 0.001767289 4.1722652e-07 + CU1+ CH3 1 0.0020051225 3.6954758e-07 + CU1+ CH4 1 0.00234766 4.1966058e-07 + CU1+ CH2r 1 0.001751338 3.7921223e-07 + CU1+ CR1 1 0.0015184125 2.7834192e-07 + CU1+ HC 1 0.00018814 8.80557e-09 + CU1+ H 1 0 0 + CU1+ DUM 1 0 0 + CU1+ S 1 0.002043364 2.5886944e-07 + CU2+ O 1 0.000972602 4.62283e-07 + CU2+ OM 1 0.000972602 1.2551188e-06 + CU2+ OA 1 0.000972602 5.019657e-07 + CU2+ OE 1 0.000972602 5.019657e-07 + CU2+ OW 1 0.001046222 6.639693e-07 + CU2+ N 1 0.001009412 1.0903157e-07 + CU2+ NT 1 0.001009412 1.0903157e-07 + CU2+ NL 1 0.001009412 1.0903157e-07 + CU2+ NR 1 0.001009412 7.531531e-07 + CU2+ NZ 1 0.001009412 1.0903157e-07 + CU2+ NE 1 0.001009412 1.0903157e-07 + CU2+ C 1 0.000989371 1.5907298e-07 + CU2+ CH0 1 0.001001232 1.0258847e-06 + CU2+ CH1 1 0.001593055 7.051615e-07 + CU2+ CH2 1 0.001767289 4.1722652e-07 + CU2+ CH3 1 0.0020051225 3.6954758e-07 + CU2+ CH4 1 0.00234766 4.1966058e-07 + CU2+ CH2r 1 0.001751338 3.7921223e-07 + CU2+ CR1 1 0.0015184125 2.7834192e-07 + CU2+ HC 1 0.00018814 8.80557e-09 + CU2+ H 1 0 0 + CU2+ DUM 1 0 0 + CU2+ S 1 0.002043364 2.5886944e-07 + CU2+ CU1+ 1 0.0004182025 5.1251281e-09 + FE O 1 0 0 + FE OM 1 0 0 + FE OA 1 0 0 + FE OE 1 0 0 + FE OW 1 0 0 + FE N 1 0 0 + FE NT 1 0 0 + FE NL 1 0 0 + FE NR 1 0 0 + FE NZ 1 0 0 + FE NE 1 0 0 + FE C 1 0 0 + FE CH0 1 0 0 + FE CH1 1 0 0 + FE CH2 1 0 0 + FE CH3 1 0 0 + FE CH4 1 0 0 + FE CH2r 1 0 0 + FE CR1 1 0 0 + FE HC 1 0 0 + FE H 1 0 0 + FE DUM 1 0 0 + FE S 1 0 0 + FE CU1+ 1 0 0 + FE CU2+ 1 0 0 + ZN2+ O 1 0.000972602 1.097908e-07 + ZN2+ OM 1 0.000972602 2.9808688e-07 + ZN2+ OA 1 0.000972602 1.1921532e-07 + ZN2+ OE 1 0.000972602 1.1921532e-07 + ZN2+ OW 1 0.001046222 1.5769068e-07 + ZN2+ N 1 0.001009412 1.4797468e-07 + ZN2+ NT 1 0.001009412 1.4797468e-07 + ZN2+ NL 1 0.001009412 1.4797468e-07 + ZN2+ NR 1 0.001009412 1.7887156e-07 + ZN2+ NZ 1 0.001009412 1.4797468e-07 + ZN2+ NE 1 0.001009412 1.4797468e-07 + ZN2+ C 1 0.000989371 2.1588952e-07 + ZN2+ CH0 1 0.001001232 1.3923028e-06 + ZN2+ CH1 1 0.001593055 9.57026e-07 + ZN2+ CH2 1 0.001767289 5.6624848e-07 + ZN2+ CH3 1 0.0020051225 5.0153992e-07 + ZN2+ CH4 1 0.00234766 5.6955192e-07 + ZN2+ CH2r 1 0.001751338 5.1465652e-07 + ZN2+ CR1 1 0.0015184125 3.7775808e-07 + ZN2+ HC 1 0.00018814 1.195068e-08 + ZN2+ H 1 0 0 + ZN2+ DUM 1 0 0 + ZN2+ S 1 0.002043364 3.5133056e-07 + ZN2+ CU1+ 1 0.0004182025 6.9556844e-09 + ZN2+ CU2+ 1 0.0004182025 6.9556844e-09 + ZN2+ FE 1 0 0 + MG2+ O 1 0.0003842848 6.59694e-08 + MG2+ OM 1 0.0003842848 1.7910984e-07 + MG2+ OA 1 0.0003842848 7.163226e-08 + MG2+ OE 1 0.0003842848 7.163226e-08 + MG2+ OW 1 0.0004133728 9.475074e-08 + MG2+ N 1 0.0003988288 8.891274e-08 + MG2+ NT 1 0.0003988288 8.891274e-08 + MG2+ NL 1 0.0003988288 8.891274e-08 + MG2+ NR 1 0.0003988288 1.0747758e-07 + MG2+ NZ 1 0.0003988288 8.891274e-08 + MG2+ NE 1 0.0003988288 8.891274e-08 + MG2+ C 1 0.0003909104 1.2972036e-07 + MG2+ CH0 1 0.0003955968 8.365854e-07 + MG2+ CH1 1 0.000629432 5.75043e-07 + MG2+ CH2 1 0.0006982736 3.4023864e-07 + MG2+ CH3 1 0.000792244 3.0135756e-07 + MG2+ CH4 1 0.000927584 3.4222356e-07 + MG2+ CH2r 1 0.0006919712 3.0923886e-07 + MG2+ CR1 1 0.00059994 2.2698144e-07 + MG2+ HC 1 7.4336e-05 7.18074e-09 + MG2+ H 1 0 0 + MG2+ DUM 1 0 0 + MG2+ S 1 0.0008073536 2.1110208e-07 + MG2+ CU1+ 1 0.000165236 4.1794242e-09 + MG2+ CU2+ 1 0.000165236 4.1794242e-09 + MG2+ FE 1 0 0 + MG2+ ZN2+ 1 0.000165236 5.6722008e-09 + CA2+ O 1 0.001507652 7.97441e-07 + CA2+ OM 1 0.001507652 2.1650876e-06 + CA2+ OA 1 0.001507652 8.658939e-07 + CA2+ OE 1 0.001507652 8.658939e-07 + CA2+ OW 1 0.001621772 1.1453511e-06 + CA2+ N 1 0.001564712 1.0747811e-06 + CA2+ NT 1 0.001564712 1.0747811e-06 + CA2+ NL 1 0.001564712 1.0747811e-06 + CA2+ NR 1 0.001564712 1.2991937e-06 + CA2+ NZ 1 0.001564712 1.0747811e-06 + CA2+ NE 1 0.001564712 1.0747811e-06 + CA2+ C 1 0.001533646 1.5680654e-06 + CA2+ CH0 1 0.001552032 1.0112681e-05 + CA2+ CH1 1 0.00246943 6.951145e-06 + CA2+ CH2 1 0.002739514 4.1128196e-06 + CA2+ CH3 1 0.003108185 3.6428234e-06 + CA2+ CH4 1 0.00363916 4.1368134e-06 + CA2+ CH2r 1 0.002714788 3.7380929e-06 + CA2+ CR1 1 0.002353725 2.7437616e-06 + CA2+ HC 1 0.00029164 8.68011e-08 + CA2+ H 1 0 0 + CA2+ DUM 1 0 0 + CA2+ S 1 0.003167464 2.5518112e-06 + CA2+ CU1+ 1 0.000648265 5.0521063e-08 + CA2+ CU2+ 1 0.000648265 5.0521063e-08 + CA2+ FE 1 0 0 + CA2+ ZN2+ 1 0.000648265 6.8565812e-08 + CA2+ MG2+ 1 0.000256136 4.1198766e-08 + P O 1 0.005773784 5.32343e-06 + P OM 1 0.005773784 1.4453348e-05 + P OA 1 0.005773784 5.780397e-06 + P OE 1 0.005773784 5.780397e-06 + P OW 1 0.006210824 7.645953e-06 + P N 1 0.005992304 7.174853e-06 + P NT 1 0.005992304 7.174853e-06 + P NL 1 0.005992304 7.174853e-06 + P NR 1 0.005992304 8.672951e-06 + P NZ 1 0.005992304 7.174853e-06 + P NE 1 0.005992304 7.174853e-06 + P C 1 0.005873332 1.0467842e-05 + P CH0 1 0.005943744 6.750863e-05 + P CH1 1 0.00945706 4.640335e-05 + P CH2 1 0.010491388 2.7455708e-05 + P CH3 1 0.01190327 2.4318182e-05 + P CH4 1 0.01393672 2.7615882e-05 + P CH2r 1 0.010396696 2.4954167e-05 + P CR1 1 0.00901395 1.8316368e-05 + P HC 1 0.00111688 5.79453e-07 + P H 1 0 0 + P DUM 1 0 0 + P S 1 0.012130288 1.7034976e-05 + P CU1+ 1 0.00248263 3.3726049e-07 + P CU2+ 1 0.00248263 3.3726049e-07 + P FE 1 0 0 + P ZN2+ 1 0.00248263 4.5772076e-07 + P MG2+ 1 0.000980912 2.7502818e-07 + P CA2+ 1 0.00384838 3.3245527e-06 + AR O 1 0.003764374 3.138e-06 + AR OM 1 0.003764374 2.7021318e-06 + AR OA 1 0.003764374 3.4518e-06 + AR OE 1 0.003764374 3.4518e-06 + AR OW 1 0.004049314 5.092974e-06 + AR N 1 0.003906844 4.779174e-06 + AR NT 1 0.003906844 4.779174e-06 + AR NL 1 0.003906844 4.779174e-06 + AR NR 1 0.003906844 4.779174e-06 + AR NZ 1 0.003906844 4.779174e-06 + AR NE 1 0.003906844 4.779174e-06 + AR C 1 0.003829277 6.972636e-06 + AR CH0 1 0.003875184 4.496754e-05 + AR CH1 1 0.006165785 3.09093e-05 + AR CH2 1 0.006840143 1.8288264e-05 + AR CH3 1 0.0077606575 1.6198356e-05 + AR CH4 1 0.00908642 1.8394956e-05 + AR CH2r 1 0.006778406 1.6621986e-05 + AR CR1 1 0.0058768875 1.2200544e-05 + AR HC 1 0.00072818 3.85974e-07 + AR H 1 0 0 + AR DUM 1 0 0 + AR S 1 0.007908668 1.1347008e-05 + AR CU1+ 1 0.0016186175 2.2464942e-07 + AR CU2+ 1 0.0016186175 2.2464942e-07 + AR FE 1 0 0 + AR ZN2+ 1 0.0016186175 3.0488808e-07 + AR MG2+ 1 0.000639532 1.8319644e-07 + AR CA2+ 1 0.002509055 2.2144866e-06 + AR P 1 0.00960881 1.4783118e-05 + F O 1 0.0016322592 8.722e-07 + F OM 1 0.0016322592 7.5105142e-07 + F OA 1 0.0016322592 1.505529e-06 + F OE 1 0.0016322592 9.5942e-07 + F OW 1 0.0017558112 1.991421e-06 + F N 1 0.0016940352 2.384061e-06 + F NT 1 0.0016940352 2.76075e-06 + F NL 1 0.0016940352 3.764436e-06 + F NR 1 0.0016940352 2.258907e-06 + F NZ 1 0.0016940352 2.635596e-06 + F NE 1 0.0016940352 2.434368e-06 + F C 1 0.0016604016 1.9380284e-06 + F CH0 1 0.0016803072 1.2498626e-05 + F CH1 1 0.002673528 8.59117e-06 + F CH2 1 0.0029659344 5.0831816e-06 + F CH3 1 0.003365076 4.5022964e-06 + F CH4 1 0.003939936 5.1128364e-06 + F CH2r 1 0.0029391648 4.6200434e-06 + F CR1 1 0.00254826 3.3911136e-06 + F HC 1 0.000315744 1.072806e-07 + F H 1 0 0 + F DUM 1 0 0 + F S 1 0.0034292544 3.1538752e-06 + F CU1+ 1 0.000701844 2.76075e-07 + F CU2+ 1 0.000701844 5.019657e-07 + F FE 1 0 0 + F ZN2+ 1 0.000701844 1.1921532e-07 + F MG2+ 1 0.0002773056 7.163226e-08 + F CA2+ 1 0.001087944 8.658939e-07 + F P 1 0.004166448 5.780397e-06 + F AR 1 0.002716428 2.7369636e-06 + CL O 1 0.0044525672 3.911e-06 + CL OM 1 0.0044525672 3.3677621e-06 + CL OA 1 0.0044525672 4.798797e-06 + CL OE 1 0.0044525672 4.3021e-06 + CL OW 1 0.0047895992 6.347553e-06 + CL N 1 0.0046210832 7.599073e-06 + CL NT 1 0.0046210832 8.79975e-06 + CL NL 1 0.0046210832 1.1998948e-05 + CL NR 1 0.0046210832 7.200151e-06 + CL NZ 1 0.0046210832 8.400828e-06 + CL NE 1 0.0046210832 7.759424e-06 + CL C 1 0.0045293356 8.690242e-06 + CL CH0 1 0.0045836352 5.604463e-05 + CL CH1 1 0.007292998 3.852335e-05 + CL CH2 1 0.0080906404 2.2793308e-05 + CL CH3 1 0.009179441 2.0188582e-05 + CL CH4 1 0.010747576 2.2926282e-05 + CL CH2r 1 0.0080176168 2.0716567e-05 + CL CR1 1 0.006951285 1.5205968e-05 + CL HC 1 0.000861304 4.81053e-07 + CL H 1 0 0 + CL DUM 1 0 0 + CL S 1 0.0093545104 1.4142176e-05 + CL CU1+ 1 0.001914529 8.79975e-07 + CL CU2+ 1 0.001914529 1.5999901e-06 + CL FE 1 0 0 + CL ZN2+ 1 0.001914529 3.7999276e-07 + CL MG2+ 1 0.0007564496 2.2832418e-07 + CL CA2+ 1 0.002967754 2.7599927e-06 + CL P 1 0.011365468 1.8424721e-05 + CL AR 1 0.007410023 1.2272718e-05 + CL F 1 0.0032130384 3.4111742e-06 + BR O 1 0.007909228 8.092e-06 + BR OM 1 0.007909228 6.9680212e-06 + BR OA 1 0.007909228 9.928884e-06 + BR OE 1 0.007909228 8.9012e-06 + BR OW 1 0.008507908 1.3133316e-05 + BR N 1 0.008208568 1.5722756e-05 + BR NT 1 0.008208568 1.8207e-05 + BR NL 1 0.008208568 2.4826256e-05 + BR NR 1 0.008208568 1.4897372e-05 + BR NZ 1 0.008208568 1.7381616e-05 + BR NE 1 0.008208568 1.6054528e-05 + BR C 1 0.008045594 1.7980424e-05 + BR CH0 1 0.008142048 0.00011595836 + BR CH1 1 0.01295477 7.97062e-05 + BR CH2 1 0.014371646 4.7160176e-05 + BR CH3 1 0.016305715 4.1770904e-05 + BR CH4 1 0.01909124 4.7435304e-05 + BR CH2r 1 0.014241932 4.2863324e-05 + BR CR1 1 0.012347775 3.1461696e-05 + BR HC 1 0.00152996 9.95316e-07 + BR H 1 0 0 + BR DUM 1 0 0 + BR S 1 0.016616696 2.9260672e-05 + BR CU1+ 1 0.003400835 1.8207e-06 + BR CU2+ 1 0.003400835 3.3104372e-06 + BR FE 1 0 0 + BR ZN2+ 1 0.003400835 7.8621872e-07 + BR MG2+ 1 0.001343704 4.7241096e-07 + BR CA2+ 1 0.00527171 5.7105244e-06 + BR P 1 0.02018882 3.8121412e-05 + BR AR 1 0.013162645 2.5392696e-05 + BR F 1 0.005707416 7.0578424e-06 + BR CL 1 0.015569006 3.1647812e-05 + CMet O 1 0.0044806276 4.4e-06 + CMet OM 1 0.0044806276 3.78884e-06 + CMet OA 1 0.0044806276 4.84e-06 + CMet OE 1 0.0044806276 4.84e-06 + CMet OW 1 0.0048197836 7.1412e-06 + CMet N 1 0.0046502056 6.7012e-06 + CMet NT 1 0.0046502056 6.7012e-06 + CMet NL 1 0.0046502056 6.7012e-06 + CMet NR 1 0.0046502056 6.7012e-06 + CMet NZ 1 0.0046502056 6.7012e-06 + CMet NE 1 0.0046502056 6.7012e-06 + CMet C 1 0.0045578798 9.7768e-06 + CMet CH0 1 0.0046125216 6.3052e-05 + CMet CH1 1 0.007338959 4.334e-05 + CMet CH2 1 0.0081416282 2.56432e-05 + CMet CH3 1 0.0092372905 2.27128e-05 + CMet CH4 1 0.010815308 2.57928e-05 + CMet CH2r 1 0.0080681444 2.33068e-05 + CMet CR1 1 0.0069950925 1.71072e-05 + CMet HC 1 0.000866732 5.412e-07 + CMet H 1 0 0 + CMet DUM 1 0 0 + CMet S 1 0.0094134632 1.59104e-05 + CMet CU1+ 1 0.0019265945 3.14996e-07 + CMet CU2+ 1 0.0019265945 3.14996e-07 + CMet FE 1 0 0 + CMet ZN2+ 1 0.0019265945 4.27504e-07 + CMet MG2+ 1 0.0007612168 2.56872e-07 + CMet CA2+ 1 0.002986457 3.10508e-06 + CMet P 1 0.011437094 2.07284e-05 + CMet AR 1 0.0074567215 1.38072e-05 + CMet F 1 0.0032332872 3.83768e-06 + CMet CL 1 0.0088199402 1.72084e-05 + CMet BR 1 0.015667123 3.56048e-05 + OMet O 1 0.0022619536 1.72325e-06 + OMet OM 1 0.0022619536 2.807525e-06 + OMet OA 1 0.0022619536 1.871175e-06 + OMet OE 1 0.0022619536 1.871175e-06 + OMet OW 1 0.0024331696 2.475075e-06 + OMet N 1 0.0023475616 2.963075e-06 + OMet NT 1 0.0023475616 3.43125e-06 + OMet NL 1 0.0023475616 4.6787e-06 + OMet NR 1 0.0023475616 2.807525e-06 + OMet NZ 1 0.0023475616 3.2757e-06 + OMet NE 1 0.0023475616 3.0256e-06 + OMet C 1 0.0023009528 3.38855e-06 + OMet CH0 1 0.0023285376 2.185325e-05 + OMet CH1 1 0.003704924 1.502125e-05 + OMet CH2 1 0.0041101352 8.8877e-06 + OMet CH3 1 0.004663258 7.87205e-06 + OMet CH4 1 0.005459888 8.93955e-06 + OMet CH2r 1 0.0040730384 8.077925e-06 + OMet CR1 1 0.00353133 5.9292e-06 + OMet HC 1 0.000437552 1.87575e-07 + OMet H 1 0 0 + OMet DUM 1 0 0 + OMet S 1 0.0047521952 5.5144e-06 + OMet CU1+ 1 0.000972602 3.43125e-07 + OMet CU2+ 1 0.000972602 6.238775e-07 + OMet FE 1 0 0 + OMet ZN2+ 1 0.000972602 1.48169e-07 + OMet MG2+ 1 0.0003842848 8.90295e-08 + OMet CA2+ 1 0.001507652 1.0761925e-06 + OMet P 1 0.005773784 7.184275e-06 + OMet AR 1 0.003764374 4.78545e-06 + OMet F 1 0.0016322592 1.871175e-06 + OMet CL 1 0.0044525672 5.964275e-06 + OMet BR 1 0.007909228 1.23403e-05 + OMet CMet 1 0.0044806276 6.71e-06 + NA+ O 1 0.00040373684 1.6385e-07 + NA+ OM 1 0.00040373684 4.4486e-07 + NA+ OA 1 0.00040373684 1.77915e-07 + NA+ OE 1 0.00040373684 1.77915e-07 + NA+ OW 1 0.00043429724 2.35335e-07 + NA+ N 1 0.00041901704 2.20835e-07 + NA+ NT 1 0.00041901704 2.20835e-07 + NA+ NL 1 0.00041901704 2.20835e-07 + NA+ NR 1 0.00041901704 2.66945e-07 + NA+ NZ 1 0.00041901704 2.20835e-07 + NA+ NE 1 0.00041901704 2.20835e-07 + NA+ C 1 0.00041069782 3.2219e-07 + NA+ CH0 1 0.00041562144 2.07785e-06 + NA+ CH1 1 0.0006612931 1.42825e-06 + NA+ CH2 1 0.00073361938 8.4506e-07 + NA+ CH3 1 0.00083234645 7.4849e-07 + NA+ CH4 1 0.0009745372 8.4999e-07 + NA+ CH2r 1 0.00072699796 7.68065e-07 + NA+ CR1 1 0.00063030825 5.6376e-07 + NA+ HC 1 7.80988e-05 1.7835e-08 + NA+ H 1 0 0 + NA+ DUM 1 0 0 + NA+ S 1 0.00084822088 5.2432e-07 + NA+ CU1+ 1 0.00017360005 1.038055e-08 + NA+ CU2+ 1 0.00017360005 1.038055e-08 + NA+ FE 1 0 0 + NA+ ZN2+ 1 0.00017360005 1.40882e-08 + NA+ MG2+ 1 6.859112e-05 8.4651e-09 + NA+ CA2+ 1 0.0002691013 1.023265e-07 + NA+ P 1 0.0010305646 6.83095e-07 + NA+ AR 1 0.00067190435 4.5501e-07 + NA+ F 1 0.00029134248 1.77915e-07 + NA+ CL 1 0.00079474018 5.67095e-07 + NA+ BR 1 0.0014117207 1.17334e-06 + NA+ CMet 1 0.00079974869 6.38e-07 + NA+ OMet 1 0.00040373684 2.21125e-07 + CL- O 1 0.0055883 1.034e-05 + CL- OM 1 0.0055883 8.903774e-06 + CL- OA 1 0.0055883 1.268718e-05 + CL- OE 1 0.0055883 1.1374e-05 + CL- OW 1 0.0060113 1.678182e-05 + CL- N 1 0.0057998 2.009062e-05 + CL- NT 1 0.0057998 2.3265e-05 + CL- NL 1 0.0057998 3.172312e-05 + CL- NR 1 0.0057998 1.903594e-05 + CL- NZ 1 0.0057998 2.221032e-05 + CL- NE 1 0.0057998 2.051456e-05 + CL- C 1 0.00568465 2.297548e-05 + CL- CH0 1 0.0057528 0.0001481722 + CL- CH1 1 0.00915325 0.000101849 + CL- CH2 1 0.01015435 6.026152e-05 + CL- CH3 1 0.011520875 5.337508e-05 + CL- CH4 1 0.013489 6.061308e-05 + CL- CH2r 1 0.0100627 5.477098e-05 + CL- CR1 1 0.008724375 4.020192e-05 + CL- HC 1 0.001081 1.27182e-06 + CL- H 1 0 0 + CL- DUM 1 0 0 + CL- S 1 0.0117406 3.738944e-05 + CL- CU1+ 1 0.002402875 2.3265e-06 + CL- CU2+ 1 0.002402875 4.230094e-06 + CL- FE 1 0 0 + CL- ZN2+ 1 0.002402875 1.0046344e-06 + CL- MG2+ 1 0.0009494 6.036492e-07 + CL- CA2+ 1 0.00372475 7.296938e-06 + CL- P 1 0.0142645 4.871174e-05 + CL- AR 1 0.009300125 3.244692e-05 + CL- F 1 0.0040326 9.018548e-06 + CL- CL 1 0.01100035 4.043974e-05 + CL- BR 1 0.01954025 8.367128e-05 + CL- CMet 1 0.011069675 4.5496e-05 + CL- OMet 1 0.0055883 1.57685e-05 + CL- NA+ 1 0.0009974575 1.4993e-06 + CChl O 1 0.0024394475 2.016e-06 + CChl OM 1 0.0024394475 1.7359776e-06 + CChl OA 1 0.0024394475 2.2176e-06 + CChl OE 1 0.0024394475 2.2176e-06 + CChl OW 1 0.0026240987 3.271968e-06 + CChl N 1 0.0025317731 3.070368e-06 + CChl NT 1 0.0025317731 3.070368e-06 + CChl NL 1 0.0025317731 3.070368e-06 + CChl NR 1 0.0025317731 3.070368e-06 + CChl NZ 1 0.0025317731 3.070368e-06 + CChl NE 1 0.0025317731 3.070368e-06 + CChl C 1 0.002481507 4.479552e-06 + CChl CH0 1 0.0025112563 2.888928e-05 + CChl CH1 1 0.0039956468 1.98576e-05 + CChl CH2 1 0.0044326546 1.1749248e-05 + CChl CH3 1 0.0050291806 1.0406592e-05 + CChl CH4 1 0.0058883216 1.1817792e-05 + CChl CH2r 1 0.0043926469 1.0678752e-05 + CChl CR1 1 0.003808431 7.838208e-06 + CChl HC 1 0.0004718864 2.47968e-07 + CChl H 1 0 0 + CChl DUM 1 0 0 + CChl S 1 0.0051250966 7.289856e-06 + CChl CU1+ 1 0.0010489214 1.4432544e-07 + CChl CU2+ 1 0.0010489214 1.4432544e-07 + CChl FE 1 0 0 + CChl ZN2+ 1 0.0010489214 1.9587456e-07 + CChl MG2+ 1 0.00041443936 1.1769408e-07 + CChl CA2+ 1 0.0016259564 1.4226912e-06 + CChl P 1 0.0062268488 9.497376e-06 + CChl AR 1 0.0040597618 6.326208e-06 + CChl F 1 0.0017603414 1.7583552e-06 + CChl CL 1 0.004801957 7.884576e-06 + CChl BR 1 0.0085298596 1.6313472e-05 + CChl CMet 1 0.0048322193 8.8704e-06 + CChl OMet 1 0.0024394475 3.0744e-06 + CChl NA+ 1 0.00043541779 2.9232e-07 + CChl CL- 1 0.00602681 2.084544e-05 + CLChl O 1 0.004334666 3.7101e-06 + CLChl OM 1 0.004334666 3.1947671e-06 + CLChl OA 1 0.004334666 4.08111e-06 + CLChl OE 1 0.004334666 4.08111e-06 + CLChl OW 1 0.0046627736 6.0214923e-06 + CLChl N 1 0.0044987198 5.6504823e-06 + CLChl NT 1 0.0044987198 5.6504823e-06 + CLChl NL 1 0.0044987198 5.6504823e-06 + CLChl NR 1 0.0044987198 5.6504823e-06 + CLChl NZ 1 0.0044987198 5.6504823e-06 + CLChl NE 1 0.0044987198 5.6504823e-06 + CLChl C 1 0.0044094016 8.2438422e-06 + CLChl CH0 1 0.0044622634 5.3165733e-05 + CLChl CH1 1 0.0070998839 3.6544485e-05 + CLChl CH2 1 0.0078764052 2.1622463e-05 + CLChl CH3 1 0.0089363751 1.9151536e-05 + CLChl CH4 1 0.010462987 2.1748606e-05 + CLChl CH2r 1 0.0078053152 1.96524e-05 + CLChl CR1 1 0.0067672192 1.4424869e-05 + CLChl HC 1 0.0008384972 4.563423e-07 + CLChl H 1 0 0 + CLChl DUM 1 0 0 + CLChl S 1 0.0091068087 1.3415722e-05 + CLChl CU1+ 1 0.0018638335 2.6560606e-07 + CLChl CU2+ 1 0.0018638335 2.6560606e-07 + CLChl FE 1 0 0 + CLChl ZN2+ 1 0.0018638335 3.6047332e-07 + CLChl MG2+ 1 0.00073641928 2.1659564e-07 + CLChl CA2+ 1 0.0028891697 2.6182176e-06 + CLChl P 1 0.011064517 1.7478281e-05 + CLChl AR 1 0.0072138101 1.1642294e-05 + CLChl F 1 0.0031279591 3.2359492e-06 + CLChl CL 1 0.0085326204 1.4510201e-05 + CLChl BR 1 0.015156748 3.0022129e-05 + CLChl CMet 1 0.0085863936 1.632444e-05 + CLChl OMet 1 0.004334666 5.6579025e-06 + CLChl NA+ 1 0.00077369595 5.379645e-07 + CLChl CL- 1 0.010709067 3.8362434e-05 + CLChl CChl 1 0.0046754 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4.96112e-05 3.8282101e-09 + HChl CA2+ 1 0.000194638 4.6275572e-08 + HChl P 1 0.000745396 3.0891911e-07 + HChl AR 1 0.000485981 2.0577121e-07 + HChl F 1 0.0002107248 5.7193643e-08 + HChl CL 1 0.0005748268 2.5645991e-07 + HChl BR 1 0.001021082 5.3062481e-07 + HChl CMet 1 0.0005784494 2.885256e-07 + HChl OMet 1 0.0002920184 1.0000035e-07 + HChl NA+ 1 5.212246e-05 9.50823e-09 + HChl CL- 1 0.00072145 6.7803516e-07 + HChl CChl 1 0.0003622 0.1745e-06 + HChl CLChl 1 0.0006493 0.3266e-06 + SDmso O 1 0.0048877412 4.6366e-06 + SDmso OM 1 0.0048877412 3.9925763e-06 + SDmso OA 1 0.0048877412 5.10026e-06 + SDmso OE 1 0.0048877412 5.10026e-06 + SDmso OW 1 0.0052577132 7.5252018e-06 + SDmso N 1 0.0050727272 7.0615418e-06 + SDmso NT 1 0.0050727272 7.0615418e-06 + SDmso NL 1 0.0050727272 7.0615418e-06 + SDmso NR 1 0.0050727272 7.0615418e-06 + SDmso NZ 1 0.0050727272 7.0615418e-06 + SDmso NE 1 0.0050727272 7.0615418e-06 + SDmso C 1 0.0049720126 1.0302525e-05 + SDmso CH0 1 0.0050316192 6.6442478e-05 + 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6.5639684e-06 + CTFE FTFE 1 0.0016604016 1.837e-06 + CHTFE O 1 0.0040088324 5.077e-06 + CHTFE OM 1 0.0040088324 4.3718047e-06 + CHTFE OA 1 0.0040088324 5.5847e-06 + CHTFE OE 1 0.0040088324 5.5847e-06 + CHTFE OW 1 0.0043122764 8.239971e-06 + CHTFE N 1 0.0041605544 7.732271e-06 + CHTFE NT 1 0.0041605544 7.732271e-06 + CHTFE NL 1 0.0041605544 7.732271e-06 + CHTFE NR 1 0.0041605544 7.732271e-06 + CHTFE NZ 1 0.0041605544 7.732271e-06 + CHTFE NE 1 0.0041605544 7.732271e-06 + CHTFE C 1 0.0040779502 1.1281094e-05 + CHTFE CH0 1 0.0041268384 7.275341e-05 + CHTFE CH1 1 0.006566191 5.000845e-05 + CHTFE CH2 1 0.0072843418 2.9588756e-05 + CHTFE CH3 1 0.0082646345 2.6207474e-05 + CHTFE CH4 1 0.009676492 2.9761374e-05 + CHTFE CH2r 1 0.0072185956 2.6892869e-05 + CHTFE CR1 1 0.0062585325 1.9739376e-05 + CHTFE HC 1 0.000775468 6.24471e-07 + CHTFE H 1 0 0 + CHTFE DUM 1 0 0 + CHTFE S 1 0.0084222568 1.8358432e-05 + CHTFE CU1+ 1 0.0017237305 3.6346243e-07 + CHTFE CU2+ 1 0.0017237305 3.6346243e-07 + CHTFE FE 1 0 0 + CHTFE ZN2+ 1 0.0017237305 4.9328132e-07 + CHTFE MG2+ 1 0.0006810632 2.9639526e-07 + CHTFE CA2+ 1 0.002671993 3.5828389e-06 + CHTFE P 1 0.010232806 2.3917747e-05 + CHTFE AR 1 0.0066715535 1.5931626e-05 + CHTFE F 1 0.0028928328 4.4281594e-06 + CHTFE CL 1 0.0078912298 1.9856147e-05 + CHTFE BR 1 0.014017427 4.1083084e-05 + CHTFE CMet 1 0.0079409609 2.23388e-05 + CHTFE OMet 1 0.0040088324 7.742425e-06 + CHTFE NA+ 1 0.00071553781 7.36165e-07 + CHTFE CL- 1 0.009904075 5.249618e-05 + CHTFE CChl 1 0.0043234027 1.0235232e-05 + CHTFE CLChl 1 0.0076822749 1.8836178e-05 + CHTFE HChl 1 0.0005175406 3.329192e-07 + CHTFE SDmso 1 0.0086624833 2.3540018e-05 + CHTFE CDmso 1 0.0082646345 2.6207474e-05 + CHTFE ODmso 1 0.0040165871 4.4010482e-06 + CHTFE CCl4 1 0.0043234027 1.3996274e-05 + CHTFE CLCl4 1 0.0073501723 1.8141136e-05 + CHTFE FTFE 1 0.0028928328 5.077e-06 + CHTFE CTFE 1 0.0040779502 9.326449e-06 + OTFE O 1 0.0022619536 1.227e-06 + OTFE OM 1 0.0022619536 1.0565697e-06 + OTFE OA 1 0.0022619536 1.505529e-06 + OTFE OE 1 0.0022619536 1.3497e-06 + OTFE OW 1 0.0024331696 1.991421e-06 + OTFE N 1 0.0023475616 1.868721e-06 + OTFE NT 1 0.0023475616 2.76075e-06 + OTFE NL 1 0.0023475616 1.868721e-06 + OTFE NR 1 0.0023475616 2.258907e-06 + OTFE NZ 1 0.0023475616 1.868721e-06 + OTFE NE 1 0.0023475616 1.868721e-06 + OTFE C 1 0.0023009528 2.726394e-06 + OTFE CH0 1 0.0023285376 1.758291e-05 + OTFE CH1 1 0.003704924 1.208595e-05 + OTFE CH2 1 0.0041101352 7.150956e-06 + OTFE CH3 1 0.004663258 6.333774e-06 + OTFE CH4 1 0.005459888 7.192674e-06 + OTFE CH2r 1 0.0040730384 6.499419e-06 + OTFE CR1 1 0.00353133 4.770576e-06 + OTFE HC 1 0.000437552 1.50921e-07 + OTFE H 1 0 0 + OTFE DUM 1 0 0 + OTFE S 1 0.0047521952 4.436832e-06 + OTFE CU1+ 1 0.000972602 8.784093e-08 + OTFE CU2+ 1 0.000972602 8.784093e-08 + OTFE FE 1 0 0 + OTFE ZN2+ 1 0.000972602 1.1921532e-07 + OTFE MG2+ 1 0.0003842848 7.163226e-08 + OTFE CA2+ 1 0.001507652 8.658939e-07 + OTFE P 1 0.005773784 5.780397e-06 + OTFE AR 1 0.003764374 3.850326e-06 + OTFE F 1 0.0016322592 1.0701894e-06 + OTFE CL 1 0.0044525672 4.798797e-06 + OTFE BR 1 0.007909228 9.928884e-06 + OTFE CMet 1 0.0044806276 5.3988e-06 + OTFE OMet 1 0.0022619536 1.871175e-06 + OTFE NA+ 1 0.00040373684 1.77915e-07 + OTFE CL- 1 0.0055883 1.268718e-05 + OTFE CChl 1 0.0024394475 2.473632e-06 + OTFE CLChl 1 0.004334666 4.5522927e-06 + OTFE HChl 1 0.0002920184 8.0459298e-08 + OTFE SDmso 1 0.0048877412 5.6891082e-06 + OTFE CDmso 1 0.004663258 6.333774e-06 + OTFE ODmso 1 0.0022663291 1.380375e-06 + OTFE CCl4 1 0.0024394475 3.3825936e-06 + OTFE CLCl4 1 0.0041472796 4.3843164e-06 + OTFE FTFE 1 0.0016322592 1.227e-06 + OTFE CTFE 1 0.0023009528 2.253999e-06 + OTFE CHTFE 1 0.0040088324 6.229479e-06 + CUrea O 1 0.0033247294 3.6864e-06 + CUrea OM 1 0.0033247294 3.174359e-06 + CUrea OA 1 0.0033247294 4.05504e-06 + CUrea OE 1 0.0033247294 4.05504e-06 + CUrea OW 1 0.003576391 5.9830272e-06 + CUrea N 1 0.0034505602 5.6143872e-06 + CUrea NT 1 0.0034505602 5.6143872e-06 + CUrea NL 1 0.0034505602 5.6143872e-06 + CUrea NR 1 0.0034505602 5.6143872e-06 + CUrea NZ 1 0.0034505602 5.6143872e-06 + CUrea NE 1 0.0034505602 5.6143872e-06 + CUrea C 1 0.0033820523 8.1911808e-06 + CUrea CH0 1 0.0034225978 5.2826112e-05 + CUrea CH1 1 0.0054456774 3.631104e-05 + CUrea CH2 1 0.0060412765 2.1484339e-05 + CUrea CH3 1 0.0068542833 1.9029197e-05 + CUrea CH4 1 0.0080252088 2.1609677e-05 + CUrea CH2r 1 0.0059867498 1.9526861e-05 + CUrea CR1 1 0.0051905205 1.4332723e-05 + CUrea HC 1 0.0006431352 4.534272e-07 + CUrea H 1 0 0 + CUrea DUM 1 0 0 + CUrea S 1 0.0069850075 1.3330022e-05 + CUrea CU1+ 1 0.0014295777 2.6390938e-07 + CUrea CU2+ 1 0.0014295777 2.6390938e-07 + CUrea FE 1 0 0 + CUrea ZN2+ 1 0.0014295777 3.5817062e-07 + CUrea MG2+ 1 0.00056484048 2.1521203e-07 + CUrea CA2+ 1 0.0022160202 2.6014925e-06 + CUrea P 1 0.0084865884 1.736663e-05 + CUrea AR 1 0.0055330599 1.1567923e-05 + CUrea F 1 0.0023991739 3.2152781e-06 + CUrea CL 1 0.0065445997 1.441751e-05 + CUrea BR 1 0.011625368 2.9830349e-05 + CUrea CMet 1 0.0065858443 1.622016e-05 + CUrea OMet 1 0.0033247294 5.62176e-06 + CUrea NA+ 1 0.00059343203 5.34528e-07 + CUrea CL- 1 0.008213955 3.8117376e-05 + CUrea CChl 1 0.0035856186 7.4317824e-06 + CUrea CLChl 1 0.0063713027 1.3676913e-05 + CUrea HChl 1 0.00042922284 2.4173199e-07 + CUrea SDmso 1 0.0071842396 1.7092362e-05 + CUrea CDmso 1 0.0068542833 1.9029197e-05 + CUrea ODmso 1 0.0033311607 3.1955927e-06 + CUrea CCl4 1 0.0035856186 1.0162668e-05 + CUrea CLCl4 1 0.0060958731 1.3172244e-05 + CUrea FTFE 1 0.0023991739 3.6864e-06 + CUrea CTFE 1 0.0033820523 6.7719168e-06 + CUrea CHTFE 1 0.0058923767 1.8715853e-05 + CUrea OTFE 1 0.0033247294 4.5232128e-06 + OUrea O 1 0.0023123672 1.2609e-06 + OUrea OM 1 0.0023123672 1.085761e-06 + OUrea OA 1 0.0023123672 1.5471243e-06 + OUrea OE 1 0.0023123672 1.38699e-06 + OUrea OW 1 0.0024873992 2.0464407e-06 + OUrea N 1 0.0023998832 2.4499287e-06 + OUrea NT 1 0.0023998832 2.837025e-06 + OUrea NL 1 0.0023998832 3.8684412e-06 + OUrea NR 1 0.0023998832 2.3213169e-06 + OUrea NZ 1 0.0023998832 2.7084132e-06 + OUrea NE 1 0.0023998832 2.5016256e-06 + OUrea C 1 0.0023522356 2.8017198e-06 + OUrea CH0 1 0.0023804352 1.8068697e-05 + OUrea CH1 1 0.003787498 1.2419865e-05 + OUrea CH2 1 0.0042017404 7.3485252e-06 + OUrea CH3 1 0.004767191 6.5087658e-06 + OUrea CH4 1 0.005581576 7.3913958e-06 + OUrea CH2r 1 0.0041638168 6.6789873e-06 + OUrea CR1 1 0.003610035 4.9023792e-06 + OUrea HC 1 0.000447304 1.550907e-07 + OUrea H 1 0 0 + OUrea DUM 1 0 0 + OUrea S 1 0.0048581104 4.5594144e-06 + OUrea CU1+ 1 0.000994279 2.837025e-07 + OUrea CU2+ 1 0.000994279 5.1583419e-07 + OUrea FE 1 0 0 + OUrea ZN2+ 1 0.000994279 1.2250904e-07 + OUrea MG2+ 1 0.0003928496 7.3611342e-08 + OUrea CA2+ 1 0.001541254 8.8981713e-07 + OUrea P 1 0.005902468 5.9400999e-06 + OUrea AR 1 0.003848273 3.9567042e-06 + OUrea F 1 0.0016686384 1.099757e-06 + OUrea CL 1 0.0045518044 4.9313799e-06 + OUrea BR 1 0.008085506 1.0203203e-05 + OUrea CMet 1 0.0045804902 5.54796e-06 + OUrea OMet 1 0.0023123672 1.9228725e-06 + OUrea NA+ 1 0.00041273518 1.828305e-07 + OUrea CL- 1 0.00571285 1.3037706e-05 + OUrea CChl 1 0.002493817 2.5419744e-06 + OUrea CLChl 1 0.0044312754 4.6780651e-06 + OUrea HChl 1 0.0002985268 8.2682257e-08 + OUrea SDmso 1 0.0049966774 5.8462889e-06 + OUrea CDmso 1 0.004767191 6.5087658e-06 + OUrea ODmso 1 0.0023168402 1.0930238e-06 + OUrea CCl4 1 0.002493817 3.4760491e-06 + OUrea CLCl4 1 0.0042397126 4.5054479e-06 + OUrea FTFE 1 0.0016686384 1.2609e-06 + OUrea CTFE 1 0.0023522356 2.3162733e-06 + OUrea CHTFE 1 0.0040981798 6.4015893e-06 + OUrea OTFE 1 0.0023123672 1.5471243e-06 + OUrea CUrea 1 0.0033988297 4.6481818e-06 + NUrea O 1 0.0027538667 2.246101e-06 + NUrea OM 1 0.0027538667 3.6593557e-06 + NUrea OA 1 0.0027538667 2.4389079e-06 + NUrea OE 1 0.0027538667 2.4389079e-06 + NUrea OW 1 0.0029623175 3.2260371e-06 + NUrea N 1 0.0028580921 3.8621011e-06 + NUrea NT 1 0.0028580921 4.472325e-06 + NUrea NL 1 0.0028580921 6.0982636e-06 + NUrea NR 1 0.0028580921 3.6593557e-06 + NUrea NZ 1 0.0028580921 4.2695796e-06 + NUrea NE 1 0.0028580921 3.9435968e-06 + NUrea C 1 0.0028013471 4.4166694e-06 + NUrea CH0 1 0.0028349309 2.8483741e-05 + NUrea CH1 1 0.0045106437 1.9578845e-05 + NUrea CH2 1 0.0050039773 1.1584316e-05 + NUrea CH3 1 0.0056773891 1.0260507e-05 + NUrea CH4 1 0.0066472644 1.1651897e-05 + NUrea CH2r 1 0.0049588129 1.0528847e-05 + NUrea CR1 1 0.0042992978 7.7281776e-06 + NUrea HC 1 0.0005327076 2.444871e-07 + NUrea H 1 0 0 + NUrea DUM 1 0 0 + NUrea S 1 0.0057856678 7.1875232e-06 + NUrea CU1+ 1 0.0011841163 1.4229944e-07 + NUrea CU2+ 1 0.0011841163 1.4229944e-07 + NUrea FE 1 0 0 + NUrea ZN2+ 1 0.0011841163 1.9312493e-07 + NUrea MG2+ 1 0.00046785624 1.1604193e-07 + NUrea CA2+ 1 0.0018355251 1.4027199e-06 + NUrea P 1 0.0070294242 9.3640547e-06 + NUrea AR 1 0.0045830224 6.2374026e-06 + NUrea F 1 0.001987231 2.4389079e-06 + NUrea CL 1 0.0054208789 7.7738947e-06 + NUrea BR 1 0.0096292689 1.6084468e-05 + NUrea CMet 1 0.0054550416 8.74588e-06 + NUrea OMet 1 0.0027538667 3.0312425e-06 + NUrea NA+ 1 0.00049153857 2.882165e-07 + NUrea CL- 1 0.0068036025 2.0552818e-05 + NUrea CChl 1 0.0029699607 4.0072032e-06 + NUrea CLChl 1 0.0052773373 7.3745658e-06 + NUrea HChl 1 0.00035552442 1.3034144e-07 + NUrea SDmso 1 0.0059506913 9.2161698e-06 + NUrea CDmso 1 0.0056773891 1.0260507e-05 + NUrea ODmso 1 0.0027591938 2.2361625e-06 + NUrea CCl4 1 0.0029699607 5.4796914e-06 + NUrea CLCl4 1 0.0050491995 7.1024496e-06 + NUrea FTFE 1 0.001987231 1.9877e-06 + NUrea CTFE 1 0.0028013471 3.6514049e-06 + NUrea CHTFE 1 0.0048806439 1.0091553e-05 + NUrea OTFE 1 0.0027538667 2.4389079e-06 + NUrea CUrea 1 0.0040477671 7.3274573e-06 + NUrea OUrea 1 0.0028152439 2.5062909e-06 + SI O 1 0.005773784 5.32343e-06 + SI OM 1 0.005773784 1.4453348e-05 + SI OA 1 0.005773784 5.780397e-06 + SI OE 1 0.005773784 5.780397e-06 + SI OW 1 0.006210824 7.645953e-06 + SI N 1 0.005992304 7.174853e-06 + SI NT 1 0.005992304 7.174853e-06 + SI NL 1 0.005992304 7.174853e-06 + SI NR 1 0.005992304 8.672951e-06 + SI NZ 1 0.005992304 7.174853e-06 + SI NE 1 0.005992304 7.174853e-06 + SI C 1 0.005873332 1.0467842e-05 + SI CH0 1 0.005943744 6.750863e-05 + SI CH1 1 0.00945706 4.640335e-05 + SI CH2 1 0.010491388 2.7455708e-05 + SI CH3 1 0.01190327 2.4318182e-05 + SI CH4 1 0.01393672 2.7615882e-05 + SI CH2r 1 0.010396696 2.4954167e-05 + SI CR1 1 0.00901395 1.8316368e-05 + SI HC 1 0.00111688 5.79453e-07 + SI H 1 0 0 + SI DUM 1 0 0 + SI S 1 0.012130288 1.7034976e-05 + SI CU1+ 1 0.00248263 3.3726049e-07 + SI CU2+ 1 0.00248263 3.3726049e-07 + SI FE 1 0 0 + SI ZN2+ 1 0.00248263 4.5772076e-07 + SI MG2+ 1 0.000980912 2.7502818e-07 + SI CA2+ 1 0.00384838 3.3245527e-06 + SI P 1 0.01473796 2.2193521e-05 + SI AR 1 0.00960881 1.4783118e-05 + SI F 1 0.004166448 5.780397e-06 + SI CL 1 0.011365468 1.8424721e-05 + SI BR 1 0.02018882 3.8121412e-05 + SI CMet 1 0.011437094 2.07284e-05 + SI OMet 1 0.005773784 7.184275e-06 + SI NA+ 1 0.0010305646 6.83095e-07 + SI CL- 1 0.0142645 4.871174e-05 + SI CChl 1 0.0062268488 9.497376e-06 + SI CLChl 1 0.011064517 1.7478281e-05 + SI HChl 1 0.000745396 3.0891911e-07 + SI SDmso 1 0.012476278 2.1843023e-05 + SI CDmso 1 0.01190327 2.4318182e-05 + SI ODmso 1 0.0057849528 5.299875e-06 + SI CCl4 1 0.0062268488 1.2987285e-05 + SI CLCl4 1 0.010586201 1.6833345e-05 + SI FTFE 1 0.004166448 4.711e-06 + SI CTFE 1 0.005873332 8.654107e-06 + SI CHTFE 1 0.010232806 2.3917747e-05 + SI OTFE 1 0.005773784 5.780397e-06 + SI CUrea 1 0.0084865884 1.736663e-05 + SI OUrea 1 0.005902468 5.9400999e-06 + SI NUrea 1 0.0070294242 9.3640547e-06 + +[ pairtypes ] +; i j func c6 c12 + O O 1 0.0022619536 7.4149321e-07 + OM O 1 0.0022619536 7.4149321e-07 + OM OM 1 0.0022619536 7.4149321e-07 + OA O 1 0.0022619536 9.687375e-07 + OA OM 1 0.0022619536 9.687375e-07 + OA OA 1 0.0022619536 1.265625e-06 + OE O 1 0.0022619536 9.687375e-07 + OE OM 1 0.0022619536 9.687375e-07 + OE OA 1 0.0022619536 1.265625e-06 + OE OE 1 0.0022619536 1.265625e-06 + OW O 1 0.0024331696 1.3975653e-06 + OW OM 1 0.0024331696 1.3975653e-06 + OW OA 1 0.0024331696 1.825875e-06 + OW OE 1 0.0024331696 1.825875e-06 + OW OW 1 0.0026173456 2.634129e-06 + N O 1 0.0023475616 1.1202911e-06 + N OM 1 0.0023475616 1.1202911e-06 + N OA 1 0.0023475616 1.463625e-06 + N OE 1 0.0023475616 1.463625e-06 + N OW 1 0.0025252576 2.111523e-06 + N N 1 0.0024364096 1.692601e-06 + NT O 1 0.0023475616 1.1202911e-06 + NT OM 1 0.0023475616 1.1202911e-06 + NT OA 1 0.0023475616 1.463625e-06 + NT OE 1 0.0023475616 1.463625e-06 + NT OW 1 0.0025252576 2.111523e-06 + NT N 1 0.0024364096 1.692601e-06 + NT NT 1 0.0024364096 1.692601e-06 + NL O 1 0.0023475616 1.1202911e-06 + NL OM 1 0.0023475616 1.1202911e-06 + NL OA 1 0.0023475616 1.463625e-06 + NL OE 1 0.0023475616 1.463625e-06 + NL OW 1 0.0025252576 2.111523e-06 + NL N 1 0.0024364096 1.692601e-06 + NL NT 1 0.0024364096 1.692601e-06 + NL NL 1 0.0024364096 1.692601e-06 + NR O 1 0.0023475616 1.1202911e-06 + NR OM 1 0.0023475616 1.1202911e-06 + NR OA 1 0.0023475616 1.463625e-06 + NR OE 1 0.0023475616 1.463625e-06 + NR OW 1 0.0025252576 2.111523e-06 + NR N 1 0.0024364096 1.692601e-06 + NR NT 1 0.0024364096 1.692601e-06 + NR NL 1 0.0024364096 1.692601e-06 + NR NR 1 0.0024364096 1.692601e-06 + NZ O 1 0.0023475616 1.1202911e-06 + NZ OM 1 0.0023475616 1.1202911e-06 + NZ OA 1 0.0023475616 1.463625e-06 + NZ OE 1 0.0023475616 1.463625e-06 + NZ OW 1 0.0025252576 2.111523e-06 + NZ N 1 0.0024364096 1.692601e-06 + NZ NT 1 0.0024364096 1.692601e-06 + NZ NL 1 0.0024364096 1.692601e-06 + NZ NR 1 0.0024364096 1.692601e-06 + NZ NZ 1 0.0024364096 1.692601e-06 + NE O 1 0.0023475616 1.1202911e-06 + NE OM 1 0.0023475616 1.1202911e-06 + NE OA 1 0.0023475616 1.463625e-06 + NE OE 1 0.0023475616 1.463625e-06 + NE OW 1 0.0025252576 2.111523e-06 + NE N 1 0.0024364096 1.692601e-06 + NE NT 1 0.0024364096 1.692601e-06 + NE NL 1 0.0024364096 1.692601e-06 + NE NR 1 0.0024364096 1.692601e-06 + NE NZ 1 0.0024364096 1.692601e-06 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1.6645063e-06 + CH1 OA 1 0.0025663376 2.174625e-06 + CH1 OE 1 0.0025663376 2.174625e-06 + CH1 OW 1 0.0027605936 3.137259e-06 + CH1 N 1 0.0026634656 2.514833e-06 + CH1 NT 1 0.0026634656 2.514833e-06 + CH1 NL 1 0.0026634656 2.514833e-06 + CH1 NR 1 0.0026634656 2.514833e-06 + CH1 NZ 1 0.0026634656 2.514833e-06 + CH1 NE 1 0.0026634656 2.514833e-06 + CH1 C 1 0.0026105848 3.550921e-06 + CH1 CH0 1 0.0026105848 3.550921e-06 + CH1 CH1 1 0.0029116816 3.736489e-06 + CH2 O 1 0.0032687988 1.8751283e-06 + CH2 OM 1 0.0032687988 1.8751283e-06 + CH2 OA 1 0.0032687988 2.4497959e-06 + CH2 OE 1 0.0032687988 2.4497959e-06 + CH2 OW 1 0.0035162268 3.534239e-06 + CH2 N 1 0.0033925128 2.8330529e-06 + CH2 NT 1 0.0033925128 2.8330529e-06 + CH2 NL 1 0.0033925128 2.8330529e-06 + CH2 NR 1 0.0033925128 2.8330529e-06 + CH2 NZ 1 0.0033925128 2.8330529e-06 + CH2 NE 1 0.0033925128 2.8330529e-06 + CH2 C 1 0.0033251574 4.0002446e-06 + CH2 CH0 1 0.0033251574 4.0002446e-06 + CH2 CH1 1 0.0037086708 4.2092938e-06 + CH2 CH2 1 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2.7369636e-06 + F F 1 0.0011778624 7.6073284e-07 + CL O 1 0.0044525672 3.3677621e-06 + CL OM 1 0.0044525672 3.3677621e-06 + CL OA 1 0.0044525672 4.399875e-06 + CL OE 1 0.0044525672 4.399875e-06 + CL OW 1 0.0047895992 6.347553e-06 + CL N 1 0.0046210832 5.088211e-06 + CL NT 1 0.0046210832 5.088211e-06 + CL NL 1 0.0046210832 5.088211e-06 + CL NR 1 0.0046210832 5.088211e-06 + CL NZ 1 0.0046210832 5.088211e-06 + CL NE 1 0.0046210832 5.088211e-06 + CL C 1 0.0045293356 7.184507e-06 + CL CH0 1 0.0045293356 7.184507e-06 + CL CH1 1 0.0050517352 7.559963e-06 + CL CH2 1 0.0064345026 8.5165795e-06 + CL CH3 1 0.0077498636 9.6045634e-06 + CL CH4 1 0.010747576 2.2926282e-05 + CL CH2r 1 0.0064345026 8.5165795e-06 + CL CR1 1 0.006960647 1.1287146e-05 + CL HC 1 0.000861304 4.81053e-07 + CL H 1 0 0 + CL DUM 1 0 0 + CL S 1 0.0093545104 1.4142176e-05 + CL CU1+ 1 0.001914529 2.7998849e-07 + CL CU2+ 1 0.001914529 2.7998849e-07 + CL FE 1 0 0 + CL ZN2+ 1 0.001914529 3.7999276e-07 + CL MG2+ 1 0.0007564496 2.2832418e-07 + CL CA2+ 1 0.002967754 2.7599927e-06 + CL P 1 0.011365468 1.8424721e-05 + CL AR 1 0.007410023 1.2272718e-05 + CL F 1 0.0032130384 3.4111742e-06 + CL CL 1 0.0087647044 1.5295921e-05 + BR O 1 0.007909228 6.9680212e-06 + BR OM 1 0.007909228 6.9680212e-06 + BR OA 1 0.007909228 9.1035e-06 + BR OE 1 0.007909228 9.1035e-06 + BR OW 1 0.008507908 1.3133316e-05 + BR N 1 0.008208568 1.0527692e-05 + BR NT 1 0.008208568 1.0527692e-05 + BR NL 1 0.008208568 1.0527692e-05 + BR NR 1 0.008208568 1.0527692e-05 + BR NZ 1 0.008208568 1.0527692e-05 + BR NE 1 0.008208568 1.0527692e-05 + BR C 1 0.008045594 1.4865004e-05 + BR CH0 1 0.008045594 1.4865004e-05 + BR CH1 1 0.008973548 1.5641836e-05 + BR CH2 1 0.011429799 1.762111e-05 + BR CH3 1 0.013766314 1.9872188e-05 + BR CH4 1 0.01909124 4.7435304e-05 + BR CH2r 1 0.011429799 1.762111e-05 + BR CR1 1 0.012364405 2.3353512e-05 + BR HC 1 0.00152996 9.95316e-07 + BR H 1 0 0 + BR DUM 1 0 0 + BR S 1 0.016616696 2.9260672e-05 + BR CU1+ 1 0.003400835 5.7930628e-07 + BR CU2+ 1 0.003400835 5.7930628e-07 + BR FE 1 0 0 + BR ZN2+ 1 0.003400835 7.8621872e-07 + BR MG2+ 1 0.001343704 4.7241096e-07 + BR CA2+ 1 0.00527171 5.7105244e-06 + BR P 1 0.02018882 3.8121412e-05 + BR AR 1 0.013162645 2.5392696e-05 + BR F 1 0.005707416 7.0578424e-06 + BR CL 1 0.015569006 3.1647812e-05 + BR BR 1 0.02765569 6.5480464e-05 + CMet O 1 0.0044806276 3.78884e-06 + CMet OM 1 0.0044806276 3.78884e-06 + CMet OA 1 0.0044806276 4.95e-06 + CMet OE 1 0.0044806276 4.95e-06 + CMet OW 1 0.0048197836 7.1412e-06 + CMet N 1 0.0046502056 5.7244e-06 + CMet NT 1 0.0046502056 5.7244e-06 + CMet NL 1 0.0046502056 5.7244e-06 + CMet NR 1 0.0046502056 5.7244e-06 + CMet NZ 1 0.0046502056 5.7244e-06 + CMet NE 1 0.0046502056 5.7244e-06 + CMet C 1 0.0045578798 8.0828e-06 + CMet CH0 1 0.0045578798 8.0828e-06 + CMet CH1 1 0.0050835716 8.5052e-06 + CMet CH2 1 0.0064750533 9.5814242e-06 + CMet CH3 1 0.0077987038 1.0805441e-05 + CMet CH4 1 0.010815308 2.57928e-05 + CMet CH2r 1 0.0064750533 9.5814242e-06 + CMet CR1 1 0.0070045135 1.26984e-05 + CMet HC 1 0.000866732 5.412e-07 + CMet H 1 0 0 + CMet DUM 1 0 0 + CMet S 1 0.0094134632 1.59104e-05 + CMet CU1+ 1 0.0019265945 3.14996e-07 + CMet CU2+ 1 0.0019265945 3.14996e-07 + CMet FE 1 0 0 + CMet ZN2+ 1 0.0019265945 4.27504e-07 + CMet MG2+ 1 0.0007612168 2.56872e-07 + CMet CA2+ 1 0.002986457 3.10508e-06 + CMet P 1 0.011437094 2.07284e-05 + CMet AR 1 0.0074567215 1.38072e-05 + CMet F 1 0.0032332872 3.83768e-06 + CMet CL 1 0.0088199402 1.72084e-05 + CMet BR 1 0.015667123 3.56048e-05 + CMet CMet 1 0.0088755241 1.936e-05 + OMet O 1 0.0022619536 1.3131775e-06 + OMet OM 1 0.0022619536 1.3131775e-06 + OMet OA 1 0.0022619536 1.715625e-06 + OMet OE 1 0.0022619536 1.715625e-06 + OMet OW 1 0.0024331696 2.475075e-06 + OMet N 1 0.0023475616 1.984025e-06 + OMet NT 1 0.0023475616 1.984025e-06 + OMet NL 1 0.0023475616 1.984025e-06 + OMet NR 1 0.0023475616 1.984025e-06 + OMet NZ 1 0.0023475616 1.984025e-06 + OMet NE 1 0.0023475616 1.984025e-06 + OMet C 1 0.0023009528 2.801425e-06 + OMet CH0 1 0.0023009528 2.801425e-06 + OMet CH1 1 0.0025663376 2.947825e-06 + OMet CH2 1 0.0032687988 3.3208345e-06 + OMet CH3 1 0.0039370168 3.7450676e-06 + OMet CH4 1 0.005459888 8.93955e-06 + OMet CH2r 1 0.0032687988 3.3208345e-06 + OMet CR1 1 0.003536086 4.40115e-06 + OMet HC 1 0.000437552 1.87575e-07 + OMet H 1 0 0 + OMet DUM 1 0 0 + OMet S 1 0.0047521952 5.5144e-06 + OMet CU1+ 1 0.000972602 1.0917475e-07 + OMet CU2+ 1 0.000972602 1.0917475e-07 + OMet FE 1 0 0 + OMet ZN2+ 1 0.000972602 1.48169e-07 + OMet MG2+ 1 0.0003842848 8.90295e-08 + OMet CA2+ 1 0.001507652 1.0761925e-06 + OMet P 1 0.005773784 7.184275e-06 + OMet AR 1 0.003764374 4.78545e-06 + OMet F 1 0.0016322592 1.330105e-06 + OMet CL 1 0.0044525672 5.964275e-06 + OMet BR 1 0.007909228 1.23403e-05 + OMet CMet 1 0.0044806276 6.71e-06 + OMet OMet 1 0.0022619536 2.325625e-06 + NA+ O 1 0.00040373684 1.248595e-07 + NA+ OM 1 0.00040373684 1.248595e-07 + NA+ OA 1 0.00040373684 1.63125e-07 + NA+ OE 1 0.00040373684 1.63125e-07 + NA+ OW 1 0.00043429724 2.35335e-07 + NA+ N 1 0.00041901704 1.88645e-07 + NA+ NT 1 0.00041901704 1.88645e-07 + NA+ NL 1 0.00041901704 1.88645e-07 + NA+ NR 1 0.00041901704 1.88645e-07 + NA+ NZ 1 0.00041901704 1.88645e-07 + NA+ NE 1 0.00041901704 1.88645e-07 + NA+ C 1 0.00041069782 2.66365e-07 + NA+ CH0 1 0.00041069782 2.66365e-07 + NA+ CH1 1 0.00045806644 2.80285e-07 + NA+ CH2 1 0.00058344897 3.1575148e-07 + NA+ CH3 1 0.00070271942 3.5608839e-07 + NA+ CH4 1 0.0009745372 8.4999e-07 + NA+ CH2r 1 0.00058344897 3.1575148e-07 + NA+ CR1 1 0.00063115715 4.1847e-07 + NA+ HC 1 7.80988e-05 1.7835e-08 + NA+ H 1 0 0 + NA+ DUM 1 0 0 + NA+ S 1 0.00084822088 5.2432e-07 + NA+ CU1+ 1 0.00017360005 1.038055e-08 + NA+ CU2+ 1 0.00017360005 1.038055e-08 + NA+ FE 1 0 0 + NA+ ZN2+ 1 0.00017360005 1.40882e-08 + NA+ MG2+ 1 6.859112e-05 8.4651e-09 + NA+ CA2+ 1 0.0002691013 1.023265e-07 + NA+ P 1 0.0010305646 6.83095e-07 + NA+ AR 1 0.00067190435 4.5501e-07 + NA+ F 1 0.00029134248 1.26469e-07 + NA+ CL 1 0.00079474018 5.67095e-07 + NA+ BR 1 0.0014117207 1.17334e-06 + NA+ CMet 1 0.00079974869 6.38e-07 + NA+ OMet 1 0.00040373684 2.21125e-07 + NA+ NA+ 1 7.2063121e-05 2.1025e-08 + CL- O 1 0.0055883 8.903774e-06 + CL- OM 1 0.0055883 8.903774e-06 + CL- OA 1 0.0055883 1.16325e-05 + CL- OE 1 0.0055883 1.16325e-05 + CL- OW 1 0.0060113 1.678182e-05 + CL- N 1 0.0057998 1.345234e-05 + CL- NT 1 0.0057998 1.345234e-05 + CL- NL 1 0.0057998 1.345234e-05 + CL- NR 1 0.0057998 1.345234e-05 + CL- NZ 1 0.0057998 1.345234e-05 + CL- NE 1 0.0057998 1.345234e-05 + CL- C 1 0.00568465 1.899458e-05 + CL- CH0 1 0.00568465 1.899458e-05 + CL- CH1 1 0.0063403 1.998722e-05 + CL- CH2 1 0.008075775 2.2516347e-05 + CL- CH3 1 0.00972665 2.5392786e-05 + CL- CH4 1 0.013489 6.061308e-05 + CL- CH2r 1 0.008075775 2.2516347e-05 + CL- CR1 1 0.008736125 2.984124e-05 + CL- HC 1 0.001081 1.27182e-06 + CL- H 1 0 0 + CL- DUM 1 0 0 + CL- S 1 0.0117406 3.738944e-05 + CL- CU1+ 1 0.002402875 7.402406e-07 + CL- CU2+ 1 0.002402875 7.402406e-07 + CL- FE 1 0 0 + CL- ZN2+ 1 0.002402875 1.0046344e-06 + CL- MG2+ 1 0.0009494 6.036492e-07 + CL- CA2+ 1 0.00372475 7.296938e-06 + CL- P 1 0.0142645 4.871174e-05 + CL- AR 1 0.009300125 3.244692e-05 + CL- F 1 0.0040326 9.018548e-06 + CL- CL 1 0.01100035 4.043974e-05 + CL- BR 1 0.01954025 8.367128e-05 + CL- CMet 1 0.011069675 4.5496e-05 + CL- OMet 1 0.0055883 1.57685e-05 + CL- NA+ 1 0.0009974575 1.4993e-06 + CL- CL- 1 0.01380625 0.0001069156 + CChl O 1 0.0024394475 1.7359776e-06 + CChl OM 1 0.0024394475 1.7359776e-06 + CChl OA 1 0.0024394475 2.268e-06 + CChl OE 1 0.0024394475 2.268e-06 + CChl OW 1 0.0026240987 3.271968e-06 + CChl N 1 0.0025317731 2.622816e-06 + CChl NT 1 0.0025317731 2.622816e-06 + CChl NL 1 0.0025317731 2.622816e-06 + CChl NR 1 0.0025317731 2.622816e-06 + CChl NZ 1 0.0025317731 2.622816e-06 + CChl NE 1 0.0025317731 2.622816e-06 + CChl C 1 0.002481507 3.703392e-06 + CChl CH0 1 0.002481507 3.703392e-06 + CChl CH1 1 0.0027677163 3.896928e-06 + CChl CH2 1 0.0035252992 4.3900343e-06 + CChl CH3 1 0.0042459518 4.9508565e-06 + CChl CH4 1 0.0058883216 1.1817792e-05 + CChl CH2r 1 0.0035252992 4.3900343e-06 + CChl CR1 1 0.0038135602 5.818176e-06 + CChl HC 1 0.0004718864 2.47968e-07 + CChl H 1 0 0 + CChl DUM 1 0 0 + CChl S 1 0.0051250966 7.289856e-06 + CChl CU1+ 1 0.0010489214 1.4432544e-07 + CChl CU2+ 1 0.0010489214 1.4432544e-07 + CChl FE 1 0 0 + CChl ZN2+ 1 0.0010489214 1.9587456e-07 + CChl MG2+ 1 0.00041443936 1.1769408e-07 + CChl CA2+ 1 0.0016259564 1.4226912e-06 + CChl P 1 0.0062268488 9.497376e-06 + CChl AR 1 0.0040597618 6.326208e-06 + CChl F 1 0.0017603414 1.7583552e-06 + CChl CL 1 0.004801957 7.884576e-06 + CChl BR 1 0.0085298596 1.6313472e-05 + CChl CMet 1 0.0048322193 8.8704e-06 + CChl OMet 1 0.0024394475 3.0744e-06 + CChl NA+ 1 0.00043541779 2.9232e-07 + CChl CL- 1 0.00602681 2.084544e-05 + CChl CChl 1 0.0026308693 4.064256e-06 + CLChl O 1 0.004334666 3.1947671e-06 + CLChl OM 1 0.004334666 3.1947671e-06 + CLChl OA 1 0.004334666 4.1738625e-06 + CLChl OE 1 0.004334666 4.1738625e-06 + CLChl OW 1 0.0046627736 6.0214923e-06 + CLChl N 1 0.0044987198 4.8268401e-06 + CLChl NT 1 0.0044987198 4.8268401e-06 + CLChl NL 1 0.0044987198 4.8268401e-06 + CLChl NR 1 0.0044987198 4.8268401e-06 + CLChl NZ 1 0.0044987198 4.8268401e-06 + CLChl NE 1 0.0044987198 4.8268401e-06 + CLChl C 1 0.0044094016 6.8154537e-06 + CLChl CH0 1 0.0044094016 6.8154537e-06 + CLChl CH1 1 0.0049179684 7.1716233e-06 + CLChl CH2 1 0.0062641209 8.0791004e-06 + CLChl CH3 1 0.007544652 9.1111968e-06 + CLChl CH4 1 0.010462987 2.1748606e-05 + CLChl CH2r 1 0.0062641209 8.0791004e-06 + CLChl CR1 1 0.0067763334 1.0707349e-05 + CLChl HC 1 0.0008384972 4.563423e-07 + CLChl H 1 0 0 + CLChl DUM 1 0 0 + CLChl S 1 0.0091068087 1.3415722e-05 + CLChl CU1+ 1 0.0018638335 2.6560606e-07 + CLChl CU2+ 1 0.0018638335 2.6560606e-07 + CLChl FE 1 0 0 + CLChl ZN2+ 1 0.0018638335 3.6047332e-07 + CLChl MG2+ 1 0.00073641928 2.1659564e-07 + CLChl CA2+ 1 0.0028891697 2.6182176e-06 + CLChl P 1 0.011064517 1.7478281e-05 + CLChl AR 1 0.0072138101 1.1642294e-05 + CLChl F 1 0.0031279591 3.2359492e-06 + CLChl CL 1 0.0085326204 1.4510201e-05 + CLChl BR 1 0.015156748 3.0022129e-05 + CLChl CMet 1 0.0085863936 1.632444e-05 + CLChl OMet 1 0.004334666 5.6579025e-06 + CLChl NA+ 1 0.00077369595 5.379645e-07 + CLChl CL- 1 0.010709067 3.8362434e-05 + CLChl CChl 1 0.0046754 7.4813e-06 + CLChl CLChl 1 0.0083066819 1.3764842e-05 + HChl O 1 0.0002920184 5.6465771e-08 + HChl OM 1 0.0002920184 5.6465771e-08 + HChl OA 1 0.0002920184 7.377075e-08 + HChl OE 1 0.0002920184 7.377075e-08 + HChl OW 1 0.0003141224 1.064266e-07 + HChl N 1 0.0003030704 8.5311774e-08 + HChl NT 1 0.0003030704 8.5311774e-08 + HChl NL 1 0.0003030704 8.5311774e-08 + HChl NR 1 0.0003030704 8.5311774e-08 + HChl NZ 1 0.0003030704 8.5311774e-08 + HChl NE 1 0.0003030704 8.5311774e-08 + HChl C 1 0.0002970532 1.2045944e-07 + HChl CH0 1 0.0002970532 1.2045944e-07 + HChl CH1 1 0.0003313144 1.2675454e-07 + HChl CH2 1 0.0004220022 1.4279371e-07 + HChl CH3 1 0.0005082692 1.6103545e-07 + HChl CH4 1 0.000704872 3.8439479e-07 + HChl CH2r 1 0.0004220022 1.4279371e-07 + HChl CR1 1 0.000456509 1.8924656e-07 + HChl HC 1 5.6488e-05 8.065602e-09 + HChl H 1 0 0 + HChl DUM 1 0 0 + HChl S 1 0.0006135088 2.3711558e-07 + HChl CU1+ 1 0.000125563 4.6944427e-09 + HChl CU2+ 1 0.000125563 4.6944427e-09 + HChl FE 1 0 0 + HChl ZN2+ 1 0.000125563 6.3711698e-09 + HChl MG2+ 1 4.96112e-05 3.8282101e-09 + HChl CA2+ 1 0.000194638 4.6275572e-08 + HChl P 1 0.000745396 3.0891911e-07 + HChl AR 1 0.000485981 2.0577121e-07 + HChl F 1 0.0002107248 5.7193643e-08 + HChl CL 1 0.0005748268 2.5645991e-07 + HChl BR 1 0.001021082 5.3062481e-07 + HChl CMet 1 0.0005784494 2.885256e-07 + HChl OMet 1 0.0002920184 1.0000035e-07 + HChl NA+ 1 5.212246e-05 9.50823e-09 + HChl CL- 1 0.00072145 6.7803516e-07 + HChl CChl 1 0.0003622 0.1745e-06 + HChl CLChl 1 0.0006493 0.3266e-06 + HChl HChl 1 3.76996e-05 4.2999495e-09 + SDmso O 1 0.0048877412 3.9925763e-06 + SDmso OM 1 0.0048877412 3.9925763e-06 + SDmso OA 1 0.0048877412 5.216175e-06 + SDmso OE 1 0.0048877412 5.216175e-06 + SDmso OW 1 0.0052577132 7.5252018e-06 + SDmso N 1 0.0050727272 6.0322166e-06 + SDmso NT 1 0.0050727272 6.0322166e-06 + SDmso NL 1 0.0050727272 6.0322166e-06 + SDmso NR 1 0.0050727272 6.0322166e-06 + SDmso NZ 1 0.0050727272 6.0322166e-06 + SDmso NE 1 0.0050727272 6.0322166e-06 + SDmso C 1 0.0049720126 8.5174342e-06 + SDmso CH0 1 0.0049720126 8.5174342e-06 + SDmso CH1 1 0.0055454692 8.9625478e-06 + SDmso CH2 1 0.0070633821 1.0096643e-05 + SDmso CH3 1 0.0085073006 1.1386479e-05 + SDmso CH4 1 0.011797996 2.7179749e-05 + SDmso CH2r 1 0.0070633821 1.0096643e-05 + SDmso CR1 1 0.0076409495 1.3381228e-05 + SDmso HC 1 0.000945484 5.703018e-07 + SDmso H 1 0 0 + SDmso DUM 1 0 0 + SDmso S 1 0.010268778 1.6765946e-05 + SDmso CU1+ 1 0.0021016465 3.3193419e-07 + SDmso CU2+ 1 0.0021016465 3.3193419e-07 + SDmso FE 1 0 0 + SDmso ZN2+ 1 0.0021016465 4.5049206e-07 + SDmso MG2+ 1 0.0008303816 2.7068471e-07 + SDmso CA2+ 1 0.003257809 3.2720486e-06 + SDmso P 1 0.012476278 2.1843023e-05 + SDmso AR 1 0.0081342455 1.4549651e-05 + SDmso F 1 0.0035270664 4.0440425e-06 + SDmso CL 1 0.0096213274 1.8133743e-05 + SDmso BR 1 0.017090651 3.7519367e-05 + SDmso CMet 1 0.0096819617 2.040104e-05 + SDmso OMet 1 0.0048877412 7.070815e-06 + SDmso NA+ 1 0.00087241453 6.72307e-07 + SDmso CL- 1 0.012075475 4.7942444e-05 + SDmso CChl 1 0.0052712788 9.3473856e-06 + SDmso CLChl 1 0.0093665606 1.720225e-05 + SDmso HChl 1 0.0006310078 3.0404041e-07 + SDmso SDmso 1 0.010561673 2.149806e-05 + CDmso O 1 0.004663258 4.4449982e-06 + CDmso OM 1 0.004663258 4.4449982e-06 + CDmso OA 1 0.004663258 5.80725e-06 + CDmso OE 1 0.004663258 5.80725e-06 + CDmso OW 1 0.005016238 8.377926e-06 + CDmso N 1 0.004839748 6.715762e-06 + CDmso NT 1 0.004839748 6.715762e-06 + CDmso NL 1 0.004839748 6.715762e-06 + CDmso NR 1 0.004839748 6.715762e-06 + CDmso NZ 1 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1.380375e-06 + OTFE OW 1 0.0024331696 1.991421e-06 + OTFE N 1 0.0023475616 1.596327e-06 + OTFE NT 1 0.0023475616 1.596327e-06 + OTFE NL 1 0.0023475616 1.596327e-06 + OTFE NR 1 0.0023475616 1.596327e-06 + OTFE NZ 1 0.0023475616 1.596327e-06 + OTFE NE 1 0.0023475616 1.596327e-06 + OTFE C 1 0.0023009528 2.253999e-06 + OTFE CH0 1 0.0023009528 2.253999e-06 + OTFE CH1 1 0.0025663376 2.371791e-06 + OTFE CH2 1 0.0032687988 2.6719108e-06 + OTFE CH3 1 0.0039370168 3.0132445e-06 + OTFE CH4 1 0.005459888 7.192674e-06 + OTFE CH2r 1 0.0032687988 2.6719108e-06 + OTFE CR1 1 0.003536086 3.541122e-06 + OTFE HC 1 0.000437552 1.50921e-07 + OTFE H 1 0 0 + OTFE DUM 1 0 0 + OTFE S 1 0.0047521952 4.436832e-06 + OTFE CU1+ 1 0.000972602 8.784093e-08 + OTFE CU2+ 1 0.000972602 8.784093e-08 + OTFE FE 1 0 0 + OTFE ZN2+ 1 0.000972602 1.1921532e-07 + OTFE MG2+ 1 0.0003842848 7.163226e-08 + OTFE CA2+ 1 0.001507652 8.658939e-07 + OTFE P 1 0.005773784 5.780397e-06 + OTFE AR 1 0.003764374 3.850326e-06 + OTFE F 1 0.0016322592 1.0701894e-06 + OTFE CL 1 0.0044525672 4.798797e-06 + OTFE BR 1 0.007909228 9.928884e-06 + OTFE CMet 1 0.0044806276 5.3988e-06 + OTFE OMet 1 0.0022619536 1.871175e-06 + OTFE NA+ 1 0.00040373684 1.77915e-07 + OTFE CL- 1 0.0055883 1.268718e-05 + OTFE CChl 1 0.0024394475 2.473632e-06 + OTFE CLChl 1 0.004334666 4.5522927e-06 + OTFE HChl 1 0.0002920184 8.0459298e-08 + OTFE SDmso 1 0.0048877412 5.6891082e-06 + OTFE CDmso 1 0.004663258 6.333774e-06 + OTFE ODmso 1 0.0022663291 1.0636372e-06 + OTFE CCl4 1 0.0024394475 3.3825936e-06 + OTFE CLCl4 1 0.0041472796 4.3843164e-06 + OTFE FTFE 1 0.0016322592 1.227e-06 + OTFE CTFE 1 0.0023009528 2.253999e-06 + OTFE CHTFE 1 0.0040088324 6.229479e-06 + OTFE OTFE 1 0.0022619536 1.505529e-06 + CUrea O 1 0.0033247294 3.174359e-06 + CUrea OM 1 0.0033247294 3.174359e-06 + CUrea OA 1 0.0033247294 4.1472e-06 + CUrea OE 1 0.0033247294 4.1472e-06 + CUrea OW 1 0.003576391 5.9830272e-06 + CUrea N 1 0.0034505602 4.7960064e-06 + CUrea NT 1 0.0034505602 4.7960064e-06 + CUrea NL 1 0.0034505602 4.7960064e-06 + CUrea NR 1 0.0034505602 4.7960064e-06 + CUrea NZ 1 0.0034505602 4.7960064e-06 + CUrea NE 1 0.0034505602 4.7960064e-06 + CUrea C 1 0.0033820523 6.7719168e-06 + CUrea CH0 1 0.0033820523 6.7719168e-06 + CUrea CH1 1 0.0037721278 7.1258112e-06 + CUrea CH2 1 0.0048046394 8.0274914e-06 + CUrea CH3 1 0.0057868187 9.0529948e-06 + CUrea CH4 1 0.0080252088 2.1609677e-05 + CUrea CH2r 1 0.0048046394 8.0274914e-06 + CUrea CR1 1 0.0051975111 1.063895e-05 + CUrea HC 1 0.0006431352 4.534272e-07 + CUrea H 1 0 0 + CUrea DUM 1 0 0 + CUrea S 1 0.0069850075 1.3330022e-05 + CUrea CU1+ 1 0.0014295777 2.6390938e-07 + CUrea CU2+ 1 0.0014295777 2.6390938e-07 + CUrea FE 1 0 0 + CUrea ZN2+ 1 0.0014295777 3.5817062e-07 + CUrea MG2+ 1 0.00056484048 2.1521203e-07 + CUrea CA2+ 1 0.0022160202 2.6014925e-06 + CUrea P 1 0.0084865884 1.736663e-05 + CUrea AR 1 0.0055330599 1.1567923e-05 + CUrea F 1 0.0023991739 3.2152781e-06 + CUrea CL 1 0.0065445997 1.441751e-05 + CUrea BR 1 0.011625368 2.9830349e-05 + CUrea CMet 1 0.0065858443 1.622016e-05 + CUrea OMet 1 0.0033247294 5.62176e-06 + CUrea NA+ 1 0.00059343203 5.34528e-07 + CUrea CL- 1 0.008213955 3.8117376e-05 + CUrea CChl 1 0.0035856186 7.4317824e-06 + CUrea CLChl 1 0.0063713027 1.3676913e-05 + CUrea HChl 1 0.00042922284 2.4173199e-07 + CUrea SDmso 1 0.0071842396 1.7092362e-05 + CUrea CDmso 1 0.0068542833 1.9029197e-05 + CUrea ODmso 1 0.0033311607 3.1955927e-06 + CUrea CCl4 1 0.0035856186 1.0162668e-05 + CUrea CLCl4 1 0.0060958731 1.3172244e-05 + CUrea FTFE 1 0.0023991739 3.6864e-06 + CUrea CTFE 1 0.0033820523 6.7719168e-06 + CUrea CHTFE 1 0.0058923767 1.8715853e-05 + CUrea OTFE 1 0.0033247294 4.5232128e-06 + CUrea CUrea 1 0.0048868488 1.3589545e-05 + OUrea O 1 0.0023123672 1.085761e-06 + OUrea OM 1 0.0023123672 1.085761e-06 + OUrea OA 1 0.0023123672 1.4185125e-06 + OUrea OE 1 0.0023123672 1.4185125e-06 + OUrea OW 1 0.0024873992 2.0464407e-06 + OUrea N 1 0.0023998832 1.6404309e-06 + OUrea NT 1 0.0023998832 1.6404309e-06 + OUrea NL 1 0.0023998832 1.6404309e-06 + OUrea NR 1 0.0023998832 1.6404309e-06 + OUrea NZ 1 0.0023998832 1.6404309e-06 + OUrea NE 1 0.0023998832 1.6404309e-06 + OUrea C 1 0.0023522356 2.3162733e-06 + OUrea CH0 1 0.0023522356 2.3162733e-06 + OUrea CH1 1 0.0026235352 2.4373197e-06 + OUrea CH2 1 0.0033416526 2.7457313e-06 + OUrea CH3 1 0.0040247636 3.0964955e-06 + OUrea CH4 1 0.005581576 7.3913958e-06 + OUrea CH2r 1 0.0033416526 2.7457313e-06 + OUrea CR1 1 0.003614897 3.6389574e-06 + OUrea HC 1 0.000447304 1.550907e-07 + OUrea H 1 0 0 + OUrea DUM 1 0 0 + OUrea S 1 0.0048581104 4.5594144e-06 + OUrea CU1+ 1 0.000994279 9.0267831e-08 + OUrea CU2+ 1 0.000994279 9.0267831e-08 + OUrea FE 1 0 0 + OUrea ZN2+ 1 0.000994279 1.2250904e-07 + OUrea MG2+ 1 0.0003928496 7.3611342e-08 + OUrea CA2+ 1 0.001541254 8.8981713e-07 + OUrea P 1 0.005902468 5.9400999e-06 + OUrea AR 1 0.003848273 3.9567042e-06 + OUrea F 1 0.0016686384 1.099757e-06 + OUrea CL 1 0.0045518044 4.9313799e-06 + OUrea BR 1 0.008085506 1.0203203e-05 + OUrea CMet 1 0.0045804902 5.54796e-06 + OUrea OMet 1 0.0023123672 1.9228725e-06 + OUrea NA+ 1 0.00041273518 1.828305e-07 + OUrea CL- 1 0.00571285 1.3037706e-05 + OUrea CChl 1 0.002493817 2.5419744e-06 + OUrea CLChl 1 0.0044312754 4.6780651e-06 + OUrea HChl 1 0.0002985268 8.2682257e-08 + OUrea SDmso 1 0.0049966774 5.8462889e-06 + OUrea CDmso 1 0.004767191 6.5087658e-06 + OUrea ODmso 1 0.0023168402 1.0930238e-06 + OUrea CCl4 1 0.002493817 3.4760491e-06 + OUrea CLCl4 1 0.0042397126 4.5054479e-06 + OUrea FTFE 1 0.0016686384 1.2609e-06 + OUrea CTFE 1 0.0023522356 2.3162733e-06 + OUrea CHTFE 1 0.0040981798 6.4015893e-06 + OUrea OTFE 1 0.0023123672 1.5471243e-06 + OUrea CUrea 1 0.0033988297 4.6481818e-06 + OUrea OUrea 1 0.0023639044 1.5898688e-06 + NUrea O 1 0.0027538667 1.7116085e-06 + NUrea OM 1 0.0027538667 1.7116085e-06 + NUrea OA 1 0.0027538667 2.2361625e-06 + NUrea OE 1 0.0027538667 2.2361625e-06 + NUrea OW 1 0.0029623175 3.2260371e-06 + NUrea N 1 0.0028580921 2.5859977e-06 + NUrea NT 1 0.0028580921 2.5859977e-06 + NUrea NL 1 0.0028580921 2.5859977e-06 + NUrea NR 1 0.0028580921 2.5859977e-06 + NUrea NZ 1 0.0028580921 2.5859977e-06 + NUrea NE 1 0.0028580921 2.5859977e-06 + NUrea C 1 0.0028013471 3.6514049e-06 + NUrea CH0 1 0.0028013471 3.6514049e-06 + NUrea CH1 1 0.0031244459 3.8422241e-06 + NUrea CH2 1 0.0039796732 4.3284084e-06 + NUrea CH3 1 0.0047932103 4.8813579e-06 + NUrea CH4 1 0.0066472644 1.1651897e-05 + NUrea CH2r 1 0.0039796732 4.3284084e-06 + NUrea CR1 1 0.0043050881 5.7365022e-06 + NUrea HC 1 0.0005327076 2.444871e-07 + NUrea H 1 0 0 + NUrea DUM 1 0 0 + NUrea S 1 0.0057856678 7.1875232e-06 + NUrea CU1+ 1 0.0011841163 1.4229944e-07 + NUrea CU2+ 1 0.0011841163 1.4229944e-07 + NUrea FE 1 0 0 + NUrea ZN2+ 1 0.0011841163 1.9312493e-07 + NUrea MG2+ 1 0.00046785624 1.1604193e-07 + NUrea CA2+ 1 0.0018355251 1.4027199e-06 + NUrea P 1 0.0070294242 9.3640547e-06 + NUrea AR 1 0.0045830224 6.2374026e-06 + NUrea F 1 0.001987231 1.7336719e-06 + NUrea CL 1 0.0054208789 7.7738947e-06 + NUrea BR 1 0.0096292689 1.6084468e-05 + NUrea CMet 1 0.0054550416 8.74588e-06 + NUrea OMet 1 0.0027538667 3.0312425e-06 + NUrea NA+ 1 0.00049153857 2.882165e-07 + NUrea CL- 1 0.0068036025 2.0552818e-05 + NUrea CChl 1 0.0029699607 4.0072032e-06 + NUrea CLChl 1 0.0052773373 7.3745658e-06 + NUrea HChl 1 0.00035552442 1.3034144e-07 + NUrea SDmso 1 0.0059506913 9.2161698e-06 + NUrea CDmso 1 0.0056773891 1.0260507e-05 + NUrea ODmso 1 0.0027591938 1.7230576e-06 + NUrea CCl4 1 0.0029699607 5.4796914e-06 + NUrea CLCl4 1 0.0050491995 7.1024496e-06 + NUrea FTFE 1 0.001987231 1.9877e-06 + NUrea CTFE 1 0.0028013471 3.6514049e-06 + NUrea CHTFE 1 0.0048806439 1.0091553e-05 + NUrea OTFE 1 0.0027538667 2.4389079e-06 + NUrea CUrea 1 0.0040477671 7.3274573e-06 + NUrea OUrea 1 0.0028152439 2.5062909e-06 + NUrea NUrea 1 0.0033527574 3.9509513e-06 + SI O 1 0.005773784 4.0566421e-06 + SI OM 1 0.005773784 4.0566421e-06 + SI OA 1 0.005773784 5.299875e-06 + SI OE 1 0.005773784 5.299875e-06 + SI OW 1 0.006210824 7.645953e-06 + SI N 1 0.005992304 6.129011e-06 + SI NT 1 0.005992304 6.129011e-06 + SI NL 1 0.005992304 6.129011e-06 + SI NR 1 0.005992304 6.129011e-06 + SI NZ 1 0.005992304 6.129011e-06 + SI NE 1 0.005992304 6.129011e-06 + SI C 1 0.005873332 8.654107e-06 + SI CH0 1 0.005873332 8.654107e-06 + SI CH1 1 0.006550744 9.106363e-06 + SI CH2 1 0.008343822 1.0258657e-05 + SI CH3 1 0.010049492 1.1569189e-05 + SI CH4 1 0.01393672 2.7615882e-05 + SI CH2r 1 0.008343822 1.0258657e-05 + SI CR1 1 0.00902609 1.3595946e-05 + SI HC 1 0.00111688 5.79453e-07 + SI H 1 0 0 + SI DUM 1 0 0 + SI S 1 0.012130288 1.7034976e-05 + SI CU1+ 1 0.00248263 3.3726049e-07 + SI CU2+ 1 0.00248263 3.3726049e-07 + SI FE 1 0 0 + SI ZN2+ 1 0.00248263 4.5772076e-07 + SI MG2+ 1 0.000980912 2.7502818e-07 + SI CA2+ 1 0.00384838 3.3245527e-06 + SI P 1 0.01473796 2.2193521e-05 + SI AR 1 0.00960881 1.4783118e-05 + SI F 1 0.004166448 4.1089342e-06 + SI CL 1 0.011365468 1.8424721e-05 + SI BR 1 0.02018882 3.8121412e-05 + SI CMet 1 0.011437094 2.07284e-05 + SI OMet 1 0.005773784 7.184275e-06 + SI NA+ 1 0.0010305646 6.83095e-07 + SI CL- 1 0.0142645 4.871174e-05 + SI CChl 1 0.0062268488 9.497376e-06 + SI CLChl 1 0.011064517 1.7478281e-05 + SI HChl 1 0.000745396 3.0891911e-07 + SI SDmso 1 0.012476278 2.1843023e-05 + SI CDmso 1 0.01190327 2.4318182e-05 + SI ODmso 1 0.0057849528 4.0837775e-06 + SI CCl4 1 0.0062268488 1.2987285e-05 + SI CLCl4 1 0.010586201 1.6833345e-05 + SI FTFE 1 0.004166448 4.711e-06 + SI CTFE 1 0.005873332 8.654107e-06 + SI CHTFE 1 0.010232806 2.3917747e-05 + SI OTFE 1 0.005773784 5.780397e-06 + SI CUrea 1 0.0084865884 1.736663e-05 + SI OUrea 1 0.005902468 5.9400999e-06 + SI NUrea 1 0.0070294242 9.3640547e-06 + SI SI 1 0.01473796 2.2193521e-05 +; Table 2.5.2.1 +; GROMOS bond-stretching parameters +; +; +; Bond type code +; Force constant +; Ideal bond length +; Examples of usage in terms of non-bonded atom types +; +; +; ICB(H)[N] CB[N] B0[N] +; +; H - OA 750 +; +; H - N (all) 895 +; +; HC - C 700 +; +; C - O (CO in heme) 2220 +; +; C - O 1200 +; +; C - OM 1000 +; +; CR1 - NR (6-ring) 1000 +; +; H - S 750 +; +; C - NT, NL 900 +; +; C, CR1 - N, NR, CR1, C (peptide, 5-ring) 1000 +; +; C - N, NZ, NE 900 +; +; C - NR (no H) (6-ring) 1000 +; +; C - OA 900 +; +; C - NR (heme) 1000 +; +; CH2 - C, CR1 (6-ring) 800 +; +; C, CR1 - CH2, C, CR1 (6-ring) 1000 +; +; C, CR1, CH2 - NR (6-ring) 800 +; +; CHn - OA 800 +; +; CHn - OM 900 +; +; CHn - OA (sugar) 600 +; +; CHn - N, NT, NL, NZ, NE 900 +; +; CHn - NR (5-ring) 600 +; +; CHn - NR (6-ring) 800 +; +; O, OM - P 900 +; +; O - S 900 +; +; CHn - CHn (sugar) 600 +; +; C, CHn - C, CHn 800 +; +; OA - P 600 +; +; OA - SI 600 +; +; FE - C (Heme) +; +; CH3 - S 900 +; +; CH2 - S 900 +; +; CH1 - SI 600 +; +; NR - FE 120 +; +; NR (heme) - FE 120 +; +; S - S 1000 +; +; NR - FE 126 +; +; HWat - OWat 1110 +; +; HChl - CChl 700 +; +; CChl - CLChl 1200 +; +; ODmso - SDmso 900 +; +; SDmso - CDmso 890 +; +; CCl4 - CLCl4 1200 +; +; CUrea - OUrea 1000 +; +; CUrea - NUrea 900 +; +; HWat - HWat 1110 +; +; HChl - CLChl 700 +; +; CLChl - CLChl 1200 +; +; ODmso - CDmso 890 +; +; CDmso - CDmso 890 +; +; HMet - CMet 820 +; +; CLCl4 - CLCl4 1200 +; +;--- +; Table 2.5.3.1. +; GROMOS bond-angle bending parameters +; +; +; Bond-angle type code +; Force constant +; Ideal bond angle +; Example of usage in terms of non-bonded atom types +; +; +; ICT(H)[N] CT[N] (T0[N]) +; +; NR(heme) - FE - C 90 +; +; NR(heme) - FE - NR(heme) 100 +; +; H - S - CH2 95 +; +; CH2 - S - CH3 110 +; +; OA - P - OA 95 +; +; CH2 - S - S 110 +; +; NR, C, CR1(5-ring) 100 +; +; CHn - CHn - CHn, NR(6-ring) (sugar) 60 +; +; CHn, OA - CHn - OA, NR(ring) (sugar) 68 +; +; H - NL, NT - H, CHn - OA - CHn(sugar) 80 +; +; H - NL - C, CHn H - NT - CHn 90 +; +; X - OA, SI - X 95 +; +; CHn,C - CHn - C, CHn, OA, OM, N, NE 110 +; +; OM - P - OA 95 +; +; CHn - CHn - C, CHn, OA, NR, NT, NL 110 +; +; CHn - CH2 - S 110 +; +; NR(heme) - FE - NR 10 +; +; H - N - CHn 90 +; +; CHn, C - C - OA, N, NT, NL 120 +; +; H - NE - CH2 90 +; +; CH2 - N - CH1 120 +; +; CH3 - N - C, CHn - C - OM 120 +; +; H - NT, NZ, NE - C 70 +; +; H - NT, NZ - H 80 +; +; H - N - CH3, H, HC - 6-ring, H - NT - CHn 90 +; +; P, SI - OA - CHn, P 95 +; +; N, C, CR1 (6-ring, no H) 100 +; +; NZ - C - NZ, NE 120 +; +; OM - P - OM 140 +; +; O - C - CHn, C CH3 - N - CHn 120 +; +; CH1, CH2 - N - C 120 +; +; H - N - C 70 +; +; O - C - OA, N, NT, NL C - NE - CH2 120 +; +; FE - NR - CR1 (5-ring) 60 +; +; - 120 +; +; H, HC - 5-ring 90 +; +; X(noH) - 5-ring 100 +; +; OM - C - OM 120 +; +; 5, 6 ring connnection 100 +; +; SI - OA - SI 95 +; +; Fe - C - O (heme) 57 +; +; HWat - OWat - HWat 92 +; +; HChl - CChl - CLChl 105 +; +; CLChl - CChl - CLChl 131 +; +; CDmso - SDmso - CDmso 110 +; +; CDmso - SDmso - ODmso 110 +; +; HMet - OMet - CMet 95 +; +; CLCl4 - CCl4 - CLCl4 131 +; +; FTFE - CTFE - FTFE 100 +; +; HTFE - OTFE - CHTFE 85 +; +; OTFE - CHTFE - CTFE 97 +; +; CHTFE - CTFE - FTFE 95 +; +; NUrea - CUrea - NUrea 120 +; +; OUrea - CUrea - NUrea 120 +; +; Table 2.5.4.1 +; GROMOS improper (harmonic) dihedral angle parameters +; +; +; Improper dihedral-angle type code +; Force constant +; Ideal improper dihedral angle +; Example of usage +; +; +; ICQ(H)[N] CQ[N] (Q0[N]) +; +; planar groups 40 +; +; tetrahedral centres 80 +; +; heme iron 160 +; +; Table 2.5.5.1 (Note: changes with respect to the 43A1 table) +; GROMOS (trigonometric) dihedral torsional angle parameters +; +; +; Dihedral-angle type code +; Force constant +; Phase shift +; Multiplicity +; Example of usage in terms of non-bonded atom types +; +; +; ICP(H)[N] CP[N] PD[N] NP[N] +; +; CHn-CHn-CHn-OA (sugar) 0.6 +; +; OA-CHn-OA-CHn,H (beta sugar) 0.8 +; +; OA-CHn-CHn-OA (sugar) 1.2 +; +; N-CHn-CHn-OA (lipid) 1.4 +; +; OA-CHn-CHn-OA (sugar) 2.2 +; +; OA-CHn-OA-CHn,H (alpha sugar) 2.3 +; +; P-O5*-C5*-C4* (dna) 0.7 +; +; O5*-C5*-C4*-O4* (dna) 1.3 +; +; C1-C2-CAB-CBB (heme) 0.4 +; +; -C-C- 1.4 +; +; -C-OA,OE- (at ring) 1.7 +; +; -C-OA,OE- (carboxyl) 4.0 +; +; CHn-OE-C-CHn (ester lipid) 5.7 +; +; -C-N,NT,NE,NZ,NR- 8.0 +; +; -C-CR1- (6-ring) 10.0 +; +; -CH1(sugar)-NR(base) 0.0 +; +; O-CH1-CHn-no O 0.1 +; +; O-CH1-CHn-O 0.5 +; +; -OA-P- 0.75 +; +; O-P-O- (dna, lipids) 1.2 +; +; -S-S- 4.0 +; +; -OA-P- 0.25 +; +; -CHn-OA(no sugar)- 0.3 +; +; HTFE-OTFE-CHTFE-CTFE 0.3 +; +; O5*-C5*-C4*-O4* (dna) 0.6 +; +; -CH2-S- 0.7 +; +; O-P-O- (dna, lipids) 0.8 +; +; OA-CHn-OA-CHn,H (alpha sugar) 0.9 +; +; -C,CHn,SI- 0.9 +; +; CHn-CHn-OA-H (sugar) 0.9 +; +; HC-C-S- 1.0 +; +; AO-CHn-OA-CHn,H (beta sugar) +; +; HC-C-C- 1.3 +; +; -CHn,SI-CHn- 1.4 +; +; OA-CHn-CHn-OA (sugar) 1.8 +; +; N-CHn-CHn-OA (lipid) 2.1 +; +; OA-CHn-CHn-OA (sugar) 2.3 +; +; -NR-FE- 0.0 +; +; -CHn-N,NE- 0.24 +; +; -CHn-C,NR(ring), CR1- 0.24 +; +; -CHn-NT- 0.9 +; +; get the constraint distances for dummy atom constructions + +; These constraints are used for vsite constructions as generated by pdb2gmx. +; Values depend on the details of the forcefield, vis. bondlengths and angles +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. + +; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, +; since an increased hydrogen mass translates into increased momentum of +; inertia which translates into a larger distance between the dummy masses. +; now the constraints for the rigid NH3 groups +; now the constraints for the rigid CH3 groups +; and the angle-constraints for OH and SH groups in proteins: + +[ constrainttypes ] +; now the constraints for the rigid NH3 groups + MNH3 C 2 0.144494 + MNH3 CH1 2 0.158002 + MNH3 CH2 2 0.158002 + MNH3 MNH3 2 0.079442 +; and the angle-constraints for OH and SH groups in proteins: + CH2 H 2 0.19849 + CH1 H 2 0.19849 + C H 2 0.19849 + P H 2 0.21603 + +; bond-, angle- and dihedraltypes for specbonds: +[ bondtypes ] +S S 2 0.2040 5.0300e+06 +NR FE 2 0.198 0.6400e+06 + +[ angletypes ] +CH1 CH2 S 2 113.00 545.00 +CH2 S S 2 104.00 490.00 +CR1 NR FE 2 125.00 375.00 +NR FE NR 2 115.00 50.00 + +[ dihedraltypes ] +S S 1 0.000 16.7 2 +NR FE 1 0.000 0.0 4 +CH2 S 1 0.000 2.93 3 + +[ atomtypes ] +;name mass charge ptype c6 c12 +; + LO 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carbonyl O, OPLS + LOM 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carboxyl O, OPLS + LNL 14.0067 0.000 A 3.35300e-03 3.95100e-06 ;Nitrogen, OPLS + LC 12.0110 0.000 A 4.88800e-03 1.35900e-05 ;Carbonyl C, OPLS + LH1 13.0190 0.000 A 4.03100e-03 1.21400e-05 ;CH1, OPLS + LH2 14.0270 0.000 A 7.00200e-03 2.48300e-05 ;CH2, OPLS + LP 30.9738 0.000 A 9.16000e-03 2.50700e-05 ;phosphor, OPLS + LOS 15.9994 0.000 A 2.56300e-03 1.86800e-06 ;ester oxygen, OPLS + LP2 14.0270 0.000 A 5.87400e-03 2.26500e-05 ;RB CH2, Bergers LJ + LP3 15.0350 0.000 A 8.77700e-03 3.38500e-05 ;RB CH3, Bergers LJ + LC3 15.0350 0.000 A 9.35700e-03 3.60900e-05 ;CH3, OPLS + LC2 14.0270 0.000 A 5.94700e-03 1.79000e-05 ;CH2, OPLS + +[ nonbond_params ] + ; i j func c6 c12 +LO LO 1 2.364000e-03 1.590000e-06 +LO LOM 1 2.364000e-03 1.590000e-06 +LO LNL 1 2.815403e-03 2.506410e-06 +LO LC 1 3.399299e-03 4.648452e-06 +LO LH1 1 3.086954e-03 4.393472e-06 +LO LH2 1 4.068505e-03 6.283287e-06 +LO LP 1 4.653411e-03 6.313580e-06 +LO LOS 1 2.461490e-03 1.723404e-06 +LO LP2 1 3.726410e-03 6.001125e-06 +LO LP3 1 4.555088e-03 7.336313e-06 +LO LC3 1 4.703185e-03 7.575163e-06 +LO LC2 1 3.749494e-03 5.334885e-06 +LOM LO 1 2.364000e-03 1.590000e-06 +LOM LOM 1 2.364000e-03 1.590000e-06 +LOM LNL 1 2.815403e-03 2.506410e-06 +LOM LC 1 3.399299e-03 4.648452e-06 +LOM LH1 1 3.086954e-03 4.393472e-06 +LOM LH2 1 4.068505e-03 6.283287e-06 +LOM LP 1 4.653411e-03 6.313580e-06 +LOM LOS 1 2.461490e-03 1.723404e-06 +LOM LP2 1 3.726410e-03 6.001125e-06 +LOM LP3 1 4.555088e-03 7.336313e-06 +LOM LC3 1 4.703185e-03 7.575163e-06 +LOM LC2 1 3.749494e-03 5.334885e-06 +LNL LO 1 2.815403e-03 2.506410e-06 +LNL LOM 1 2.815403e-03 2.506410e-06 +LNL LNL 1 3.353000e-03 3.951000e-06 +LNL LC 1 4.048390e-03 7.327625e-06 +LNL LH1 1 3.676404e-03 6.925687e-06 +LNL LH2 1 4.845380e-03 9.904713e-06 +LNL LP 1 5.541974e-03 9.952465e-06 +LNL LOS 1 2.931508e-03 2.716702e-06 +LNL LP2 1 4.437963e-03 9.459924e-06 +LNL LP3 1 5.424876e-03 1.156466e-05 +LNL LC3 1 5.601251e-03 1.194117e-05 +LNL LC2 1 4.465455e-03 8.409691e-06 +LC LO 1 3.399299e-03 4.648452e-06 +LC LOM 1 3.399299e-03 4.648452e-06 +LC LNL 1 4.048390e-03 7.327625e-06 +LC LC 1 4.888000e-03 1.359000e-05 +LC LH1 1 4.438865e-03 1.284456e-05 +LC LH2 1 5.850280e-03 1.836953e-05 +LC LP 1 6.691343e-03 1.845810e-05 +LC LOS 1 3.539483e-03 5.038464e-06 +LC LP2 1 5.358368e-03 1.754461e-05 +LC LP3 1 6.549960e-03 2.144811e-05 +LC LC3 1 6.762914e-03 2.214640e-05 +LC LC2 1 5.391561e-03 1.559683e-05 +LH1 LO 1 3.086954e-03 4.393472e-06 +LH1 LOM 1 3.086954e-03 4.393472e-06 +LH1 LNL 1 3.676404e-03 6.925687e-06 +LH1 LC 1 4.438865e-03 1.284456e-05 +LH1 LH1 1 4.031000e-03 1.214000e-05 +LH1 LH2 1 5.312727e-03 1.736192e-05 +LH1 LP 1 6.076509e-03 1.744562e-05 +LH1 LOS 1 3.214258e-03 4.762092e-06 +LH1 LP2 1 4.866014e-03 1.658225e-05 +LH1 LP3 1 5.948117e-03 2.027163e-05 +LH1 LC3 1 6.141504e-03 2.093162e-05 +LH1 LC2 1 4.896157e-03 1.474130e-05 +LH2 LO 1 4.068505e-03 6.283287e-06 +LH2 LOM 1 4.068505e-03 6.283287e-06 +LH2 LNL 1 4.845380e-03 9.904713e-06 +LH2 LC 1 5.850280e-03 1.836953e-05 +LH2 LH1 1 5.312727e-03 1.736192e-05 +LH2 LH2 1 7.002000e-03 2.483000e-05 +LH2 LP 1 8.008640e-03 2.494971e-05 +LH2 LOS 1 4.236287e-03 6.810466e-06 +LH2 LP2 1 6.413247e-03 2.371497e-05 +LH2 LP3 1 7.839423e-03 2.899130e-05 +LH2 LC3 1 8.094301e-03 2.993518e-05 +LH2 LC2 1 6.452976e-03 2.108215e-05 +LP LO 1 4.653411e-03 6.313580e-06 +LP LOM 1 4.653411e-03 6.313580e-06 +LP LNL 1 5.541974e-03 9.952465e-06 +LP LC 1 6.691343e-03 1.845810e-05 +LP LH1 1 6.076509e-03 1.744562e-05 +LP LH2 1 8.008640e-03 2.494971e-05 +LP LP 1 9.159999e-03 2.507000e-05 +LP LOS 1 4.845315e-03 6.843301e-06 +LP LP2 1 7.335246e-03 2.382930e-05 +LP LP3 1 8.966454e-03 2.913107e-05 +LP LC3 1 9.257976e-03 3.007950e-05 +LP LC2 1 7.380685e-03 2.118379e-05 +LOS LO 1 2.461490e-03 1.723404e-06 +LOS LOM 1 2.461490e-03 1.723404e-06 +LOS LNL 1 2.931508e-03 2.716702e-06 +LOS LC 1 3.539483e-03 5.038464e-06 +LOS LH1 1 3.214258e-03 4.762092e-06 +LOS LH2 1 4.236287e-03 6.810466e-06 +LOS LP 1 4.845315e-03 6.843301e-06 +LOS LOS 1 2.563000e-03 1.868000e-06 +LOS LP2 1 3.880085e-03 6.504630e-06 +LOS LP3 1 4.742937e-03 7.951842e-06 +LOS LC3 1 4.897141e-03 8.210733e-06 +LOS LC2 1 3.904121e-03 5.782491e-06 +LP2 LO 1 3.726410e-03 6.001125e-06 +LP2 LOM 1 3.726410e-03 6.001125e-06 +LP2 LNL 1 4.437963e-03 9.459924e-06 +LP2 LC 1 5.358368e-03 1.754461e-05 +LP2 LH1 1 4.866014e-03 1.658225e-05 +LP2 LH2 1 6.413247e-03 2.371497e-05 +LP2 LP 1 7.335246e-03 2.382930e-05 +LP2 LOS 1 3.880085e-03 6.504630e-06 +LP2 LP2 1 5.874000e-03 2.265000e-05 +LP2 LP3 1 7.180257e-03 2.768939e-05 +LP2 LC3 1 7.413704e-03 2.859088e-05 +LP2 LC2 1 5.910387e-03 2.013542e-05 +LP3 LO 1 4.555088e-03 7.336313e-06 +LP3 LOM 1 4.555088e-03 7.336313e-06 +LP3 LNL 1 5.424876e-03 1.156466e-05 +LP3 LC 1 6.549960e-03 2.144811e-05 +LP3 LH1 1 5.948117e-03 2.027163e-05 +LP3 LH2 1 7.839423e-03 2.899130e-05 +LP3 LP 1 8.966454e-03 2.913107e-05 +LP3 LOS 1 4.742937e-03 7.951842e-06 +LP3 LP2 1 7.180257e-03 2.768939e-05 +LP3 LP3 1 8.776999e-03 3.385000e-05 +LP3 LC3 1 9.062361e-03 3.495206e-05 +LP3 LC2 1 7.224736e-03 2.461534e-05 +LC3 LO 1 4.703185e-03 7.575163e-06 +LC3 LOM 1 4.703185e-03 7.575163e-06 +LC3 LNL 1 5.601251e-03 1.194117e-05 +LC3 LC 1 6.762914e-03 2.214640e-05 +LC3 LH1 1 6.141504e-03 2.093162e-05 +LC3 LH2 1 8.094301e-03 2.993518e-05 +LC3 LP 1 9.257976e-03 3.007950e-05 +LC3 LOS 1 4.897141e-03 8.210733e-06 +LC3 LP2 1 7.413704e-03 2.859088e-05 +LC3 LP3 1 9.062361e-03 3.495206e-05 +LC3 LC3 1 9.357000e-03 3.609000e-05 +LC3 LC2 1 7.459630e-03 2.541675e-05 +LC2 LO 1 3.749494e-03 5.334885e-06 +LC2 LOM 1 3.749494e-03 5.334885e-06 +LC2 LNL 1 4.465455e-03 8.409691e-06 +LC2 LC 1 5.391561e-03 1.559683e-05 +LC2 LH1 1 4.896157e-03 1.474130e-05 +LC2 LH2 1 6.452976e-03 2.108215e-05 +LC2 LP 1 7.380685e-03 2.118379e-05 +LC2 LOS 1 3.904121e-03 5.782491e-06 +LC2 LP2 1 5.910387e-03 2.013542e-05 +LC2 LP3 1 7.224736e-03 2.461534e-05 +LC2 LC3 1 7.459630e-03 2.541675e-05 +LC2 LC2 1 5.947000e-03 1.790000e-05 +;; paramaters for Lipid-GROMOS96 interactions +LO O 1 2.312414e-03 1.085806e-06 +LO OM 1 2.312414e-03 1.085806e-06 +LO OA 1 2.312414e-03 1.547188e-06 +LO OW 1 2.487449e-03 2.046525e-06 +LO N 1 2.399932e-03 2.450030e-06 +LO NT 1 2.399932e-03 2.837142e-06 +LO NL 1 2.399932e-03 3.868601e-06 +LO NR 1 2.399932e-03 2.321413e-06 +LO NZ 1 2.399932e-03 2.708525e-06 +LO NE 1 2.399932e-03 2.501729e-06 +LO C 1 2.352283e-03 2.316369e-06 +LO CH1 1 2.989218e-03 4.253191e-06 +LO CH2 1 4.098263e-03 6.401853e-06 +LO CH3 1 4.841677e-03 7.305955e-06 +LO CH4 1 5.581689e-03 7.391700e-06 +LO CR1 1 3.610108e-03 4.902581e-06 +LO HC 1 4.473131e-04 1.550971e-07 +LO H 1 0.000000e+00 0.000000e+00 +LO DUM 1 0.000000e+00 0.000000e+00 +LO S 1 4.858208e-03 4.559603e-06 +LO CU1+ 1 9.942991e-04 2.837142e-07 +LO CU2+ 1 9.942991e-04 5.158554e-07 +LO FE 1 0.000000e+00 0.000000e+00 +LO ZN2+ 1 9.942991e-04 1.225141e-07 +LO MG2+ 1 3.928576e-04 7.361437e-08 +LO CA2+ 1 1.541285e-03 8.898538e-07 +LO P 1 5.902587e-03 5.940345e-06 +LO AR 1 3.848351e-03 3.956867e-06 +LO F 1 1.668672e-03 1.099802e-06 +LO CL 1 4.551897e-03 4.931584e-06 +LO BR 1 1.669645e-03 1.020362e-05 +LO NA+ 1 4.127435e-04 1.828380e-07 +LO CL- 1 5.712966e-03 1.303824e-05 +LOM O 1 2.312414e-03 1.085806e-06 +LOM OM 1 2.312414e-03 1.085806e-06 +LOM OA 1 2.312414e-03 1.547188e-06 +LOM OW 1 2.487449e-03 2.046525e-06 +LOM N 1 2.399932e-03 2.450030e-06 +LOM NT 1 2.399932e-03 2.837142e-06 +LOM NL 1 2.399932e-03 3.868601e-06 +LOM NR 1 2.399932e-03 2.321413e-06 +LOM NZ 1 2.399932e-03 2.708525e-06 +LOM NE 1 2.399932e-03 2.501729e-06 +LOM C 1 2.352283e-03 2.316369e-06 +LOM CH1 1 2.989218e-03 4.253191e-06 +LOM CH2 1 4.098263e-03 6.401853e-06 +LOM CH3 1 4.841677e-03 7.305955e-06 +LOM CH4 1 5.581689e-03 7.391700e-06 +LOM CR1 1 3.610108e-03 4.902581e-06 +LOM HC 1 4.473131e-04 1.550971e-07 +LOM H 1 0.000000e+00 0.000000e+00 +LOM DUM 1 0.000000e+00 0.000000e+00 +LOM S 1 4.858208e-03 4.559603e-06 +LOM CU1+ 1 9.942991e-04 2.837142e-07 +LOM CU2+ 1 9.942991e-04 5.158554e-07 +LOM FE 1 0.000000e+00 0.000000e+00 +LOM ZN2+ 1 9.942991e-04 1.225141e-07 +LOM MG2+ 1 3.928576e-04 7.361437e-08 +LOM CA2+ 1 1.541285e-03 8.898538e-07 +LOM P 1 5.902587e-03 5.940345e-06 +LOM AR 1 3.848351e-03 3.956867e-06 +LOM F 1 1.668672e-03 1.099802e-06 +LOM CL 1 4.551897e-03 4.931584e-06 +LOM BR 1 1.669645e-03 1.020362e-05 +LOM NA+ 1 4.127435e-04 1.828380e-07 +LOM CL- 1 5.712966e-03 1.303824e-05 +LNL O 1 2.753966e-03 2.236176e-06 +LNL OM 1 2.753966e-03 6.098301e-06 +LNL OA 1 2.753966e-03 2.438923e-06 +LNL OW 1 2.962425e-03 3.226057e-06 +LNL N 1 2.858195e-03 2.586014e-06 +LNL NT 1 2.858195e-03 2.586014e-06 +LNL NL 1 2.858195e-03 2.586014e-06 +LNL NR 1 2.858195e-03 3.659378e-06 +LNL NZ 1 2.858195e-03 2.586014e-06 +LNL NE 1 2.858195e-03 2.586014e-06 +LNL C 1 2.801448e-03 3.651428e-06 +LNL CH1 1 3.560005e-03 6.704553e-06 +LNL CH2 1 4.880820e-03 1.009161e-05 +LNL CH3 1 5.766189e-03 1.151680e-05 +LNL CH4 1 6.647504e-03 1.165197e-05 +LNL CR1 1 4.299453e-03 7.728225e-06 +LNL HC 1 5.327269e-04 2.444886e-07 +LNL H 1 0.000000e+00 0.000000e+00 +LNL DUM 1 0.000000e+00 0.000000e+00 +LNL S 1 5.785877e-03 7.187567e-06 +LNL CU1+ 1 1.184159e-03 1.423003e-07 +LNL CU2+ 1 1.184159e-03 1.423003e-07 +LNL FE 1 0.000000e+00 0.000000e+00 +LNL ZN2+ 1 1.184159e-03 1.931261e-07 +LNL MG2+ 1 4.678731e-04 1.160426e-07 +LNL CA2+ 1 1.835592e-03 1.402729e-06 +LNL P 1 7.029678e-03 9.364112e-06 +LNL AR 1 4.583188e-03 6.237441e-06 +LNL F 1 1.987303e-03 2.438923e-06 +LNL CL 1 5.421075e-03 7.773943e-06 +LNL BR 1 1.988461e-03 1.608457e-05 +LNL NA+ 1 4.915563e-04 2.882183e-07 +LNL CL- 1 6.803848e-03 2.055294e-05 +LC O 1 3.325121e-03 3.174412e-06 +LC OM 1 3.325121e-03 3.174412e-06 +LC OA 1 3.325121e-03 4.147269e-06 +LC OW 1 3.576812e-03 5.691897e-06 +LC N 1 3.450966e-03 4.796087e-06 +LC NT 1 3.450966e-03 4.796087e-06 +LC NL 1 3.450966e-03 4.796087e-06 +LC NR 1 3.450966e-03 4.796087e-06 +LC NZ 1 3.450966e-03 4.796087e-06 +LC NE 1 3.450966e-03 4.796087e-06 +LC C 1 3.382450e-03 6.772030e-06 +LC CH1 1 4.298327e-03 1.243444e-05 +LC CH2 1 5.893070e-03 1.871617e-05 +LC CH3 1 6.962059e-03 2.135936e-05 +LC CH4 1 8.026154e-03 2.161004e-05 +LC CR1 1 5.191131e-03 1.433296e-05 +LC HC 1 6.432110e-04 4.534348e-07 +LC H 1 0.000000e+00 0.000000e+00 +LC DUM 1 0.000000e+00 0.000000e+00 +LC S 1 6.985830e-03 1.333025e-05 +LC CU1+ 1 1.429746e-03 2.639138e-07 +LC CU2+ 1 1.429746e-03 2.639138e-07 +LC FE 1 0.000000e+00 0.000000e+00 +LC ZN2+ 1 1.429746e-03 3.581766e-07 +LC MG2+ 1 5.649070e-04 2.152156e-07 +LC CA2+ 1 2.216281e-03 2.601536e-06 +LC P 1 8.487588e-03 1.736692e-05 +LC AR 1 5.533711e-03 1.156812e-05 +LC F 1 2.399456e-03 3.215332e-06 +LC CL 1 6.545370e-03 1.441775e-05 +LC BR 1 2.400855e-03 2.983085e-05 +LC NA+ 1 5.935018e-04 5.345370e-07 +LC CL- 1 8.214922e-03 3.811801e-05 +LH1 O 1 3.019592e-03 3.000288e-06 +LH1 OM 1 3.019592e-03 3.000288e-06 +LH1 OA 1 3.019592e-03 3.919781e-06 +LH1 OW 1 3.248157e-03 5.379683e-06 +LH1 N 1 3.133874e-03 4.533010e-06 +LH1 NT 1 3.133874e-03 4.533010e-06 +LH1 NL 1 3.133874e-03 4.533010e-06 +LH1 NR 1 3.133874e-03 4.533010e-06 +LH1 NZ 1 3.133874e-03 4.533010e-06 +LH1 NE 1 3.133874e-03 4.533010e-06 +LH1 C 1 3.071654e-03 6.400568e-06 +LH1 CH1 1 3.903375e-03 1.175238e-05 +LH1 CH2 1 5.351585e-03 1.768954e-05 +LH1 CH3 1 6.322350e-03 2.018775e-05 +LH1 CH4 1 7.288670e-03 2.042468e-05 +LH1 CR1 1 4.714144e-03 1.354677e-05 +LH1 HC 1 5.841095e-04 4.285628e-07 +LH1 H 1 0.000000e+00 0.000000e+00 +LH1 DUM 1 0.000000e+00 0.000000e+00 +LH1 S 1 6.343937e-03 1.259905e-05 +LH1 CU1+ 1 1.298374e-03 2.494375e-07 +LH1 CU2+ 1 1.298374e-03 2.494375e-07 +LH1 FE 1 0.000000e+00 0.000000e+00 +LH1 ZN2+ 1 1.298374e-03 3.385298e-07 +LH1 MG2+ 1 5.130005e-04 2.034105e-07 +LH1 CA2+ 1 2.012638e-03 2.458836e-06 +LH1 P 1 7.707705e-03 1.641430e-05 +LH1 AR 1 5.025246e-03 1.093358e-05 +LH1 F 1 2.178982e-03 3.038963e-06 +LH1 CL 1 5.943949e-03 1.362690e-05 +LH1 BR 1 2.180252e-03 2.819455e-05 +LH1 NA+ 1 5.389680e-04 5.052163e-07 +LH1 CL- 1 7.460094e-03 3.602715e-05 +LH2 O 1 3.979723e-03 4.290836e-06 +LH2 OM 1 3.979723e-03 4.290836e-06 +LH2 OA 1 3.979723e-03 5.605842e-06 +LH2 OW 1 4.280964e-03 7.693708e-06 +LH2 N 1 4.130344e-03 6.482845e-06 +LH2 NT 1 4.130344e-03 6.482845e-06 +LH2 NL 1 4.130344e-03 6.482845e-06 +LH2 NR 1 4.130344e-03 6.482845e-06 +LH2 NZ 1 4.130344e-03 6.482845e-06 +LH2 NE 1 4.130344e-03 6.482845e-06 +LH2 C 1 4.048340e-03 9.153718e-06 +LH2 CH1 1 5.144521e-03 1.680756e-05 +LH2 CH2 1 7.053215e-03 2.529854e-05 +LH2 CH3 1 8.332650e-03 2.887133e-05 +LH2 CH4 1 9.606229e-03 2.921018e-05 +LH2 CR1 1 6.213088e-03 1.937379e-05 +LH2 HC 1 7.698372e-04 6.129055e-07 +LH2 H 1 0.000000e+00 0.000000e+00 +LH2 DUM 1 0.000000e+00 0.000000e+00 +LH2 S 1 8.361101e-03 1.801842e-05 +LH2 CU1+ 1 1.711214e-03 3.567309e-07 +LH2 CU2+ 1 1.711214e-03 3.567309e-07 +LH2 FE 1 0.000000e+00 0.000000e+00 +LH2 ZN2+ 1 1.711214e-03 4.841455e-07 +LH2 MG2+ 1 6.761179e-04 2.909059e-07 +LH2 CA2+ 1 2.652591e-03 3.516483e-06 +LH2 P 1 1.015850e-02 2.347478e-05 +LH2 AR 1 6.623110e-03 1.563656e-05 +LH2 F 1 2.871827e-03 4.346147e-06 +LH2 CL 1 7.833931e-03 1.948840e-05 +LH2 BR 1 2.873501e-03 4.032220e-05 +LH2 NA+ 1 7.103421e-04 7.225308e-07 +LH2 CL- 1 9.832160e-03 5.152392e-05 +LP O 1 4.551867e-03 5.632869e-06 +LP OM 1 4.551867e-03 1.536146e-05 +LP OA 1 4.551867e-03 6.143583e-06 +LP OW 1 4.896415e-03 8.126353e-06 +LP N 1 4.724141e-03 6.514101e-06 +LP NT 1 4.724141e-03 6.514101e-06 +LP NL 1 4.724141e-03 6.514101e-06 +LP NR 1 4.724141e-03 9.217878e-06 +LP NZ 1 4.724141e-03 6.514101e-06 +LP NE 1 4.724141e-03 6.514101e-06 +LP C 1 4.630347e-03 9.197850e-06 +LP CH1 1 5.884121e-03 1.688859e-05 +LP CH2 1 8.067218e-03 2.542051e-05 +LP CH3 1 9.530591e-03 2.901053e-05 +LP CH4 1 1.098727e-02 2.935100e-05 +LP CR1 1 7.106310e-03 1.946720e-05 +LP HC 1 8.805126e-04 6.158604e-07 +LP H 1 0.000000e+00 0.000000e+00 +LP DUM 1 0.000000e+00 0.000000e+00 +LP S 1 9.563131e-03 1.810529e-05 +LP CU1+ 1 1.957226e-03 3.584508e-07 +LP CU2+ 1 1.957226e-03 3.584508e-07 +LP FE 1 0.000000e+00 0.000000e+00 +LP ZN2+ 1 1.957226e-03 4.864797e-07 +LP MG2+ 1 7.733197e-04 2.923084e-07 +LP CA2+ 1 3.033940e-03 3.533436e-06 +LP P 1 1.161894e-02 2.358795e-05 +LP AR 1 7.575279e-03 1.571195e-05 +LP F 1 3.284695e-03 6.143583e-06 +LP CL 1 8.960173e-03 1.958236e-05 +LP BR 1 3.286609e-03 4.051660e-05 +LP NA+ 1 8.124642e-04 7.260143e-07 +LP CL- 1 1.124568e-02 5.177233e-05 +LOS O 1 2.407776e-03 1.537591e-06 +LOS OM 1 2.407776e-03 2.516183e-06 +LOS OA 1 2.407776e-03 1.677000e-06 +LOS OW 1 2.590030e-03 2.218232e-06 +LOS N 1 2.498903e-03 2.655591e-06 +LOS NT 1 2.498903e-03 3.075183e-06 +LOS NL 1 2.498903e-03 4.193183e-06 +LOS NR 1 2.498903e-03 2.516183e-06 +LOS NZ 1 2.498903e-03 2.935775e-06 +LOS NE 1 2.498903e-03 2.711628e-06 +LOS C 1 2.449290e-03 2.510716e-06 +LOS CH1 1 3.112491e-03 4.610041e-06 +LOS CH2 1 4.267272e-03 6.938979e-06 +LOS CH3 1 5.041345e-03 7.918938e-06 +LOS CH4 1 5.811874e-03 8.011877e-06 +LOS CR1 1 3.758986e-03 5.313917e-06 +LOS HC 1 4.657599e-04 1.681100e-07 +LOS H 1 0.000000e+00 0.000000e+00 +LOS DUM 1 0.000000e+00 0.000000e+00 +LOS S 1 5.058558e-03 4.942161e-06 +LOS CU1+ 1 1.035303e-03 3.075183e-07 +LOS CU2+ 1 1.035303e-03 5.591366e-07 +LOS FE 1 0.000000e+00 0.000000e+00 +LOS ZN2+ 1 1.035303e-03 1.327932e-07 +LOS MG2+ 1 4.090587e-04 7.979074e-08 +LOS CA2+ 1 1.604847e-03 9.645141e-07 +LOS P 1 6.146006e-03 6.438750e-06 +LOS AR 1 4.007054e-03 4.288855e-06 +LOS F 1 1.737487e-03 1.677000e-06 +LOS CL 1 4.739614e-03 5.345352e-06 +LOS BR 1 1.738500e-03 1.105972e-05 +LOS NA+ 1 4.297648e-04 1.981785e-07 +LOS CL- 1 5.948565e-03 1.413217e-05 +LP2 O 1 3.645095e-03 4.098149e-06 +LP2 OM 1 3.645095e-03 4.098149e-06 +LP2 OA 1 3.645095e-03 5.354102e-06 +LP2 OW 1 3.921006e-03 7.348207e-06 +LP2 N 1 3.783050e-03 6.191722e-06 +LP2 NT 1 3.783050e-03 6.191722e-06 +LP2 NL 1 3.783050e-03 6.191722e-06 +LP2 NR 1 3.783050e-03 6.191722e-06 +LP2 NZ 1 3.783050e-03 6.191722e-06 +LP2 NE 1 3.783050e-03 6.191722e-06 +LP2 C 1 3.707941e-03 8.742653e-06 +LP2 CH1 1 4.711952e-03 1.605279e-05 +LP2 CH2 1 6.460156e-03 2.416247e-05 +LP2 CH3 1 7.632012e-03 2.757482e-05 +LP2 CH4 1 8.798504e-03 2.789844e-05 +LP2 CR1 1 5.690670e-03 1.850378e-05 +LP2 HC 1 7.051066e-04 5.853818e-07 +LP2 H 1 0.000000e+00 0.000000e+00 +LP2 DUM 1 0.000000e+00 0.000000e+00 +LP2 S 1 7.658070e-03 1.720927e-05 +LP2 CU1+ 1 1.567329e-03 3.407113e-07 +LP2 CU2+ 1 1.567329e-03 3.407113e-07 +LP2 FE 1 0.000000e+00 0.000000e+00 +LP2 ZN2+ 1 1.567329e-03 4.624040e-07 +LP2 MG2+ 1 6.192675e-04 2.778422e-07 +LP2 CA2+ 1 2.429552e-03 3.358569e-06 +LP2 P 1 9.304341e-03 2.242060e-05 +LP2 AR 1 6.066216e-03 1.493438e-05 +LP2 F 1 2.630354e-03 4.150976e-06 +LP2 CL 1 7.175226e-03 1.861324e-05 +LP2 BR 1 2.631887e-03 3.851146e-05 +LP2 NA+ 1 6.506141e-04 6.900843e-07 +LP2 CL- 1 9.005438e-03 4.921014e-05 +LP3 O 1 4.455689e-03 5.009944e-06 +LP3 OM 1 4.455689e-03 5.009944e-06 +LP3 OA 1 4.455689e-03 6.545334e-06 +LP3 OW 1 4.792958e-03 8.983108e-06 +LP3 N 1 4.624323e-03 7.569316e-06 +LP3 NT 1 4.624323e-03 7.569316e-06 +LP3 NL 1 4.624323e-03 7.569316e-06 +LP3 NR 1 4.624323e-03 7.569316e-06 +LP3 NZ 1 4.624323e-03 7.569316e-06 +LP3 NE 1 4.624323e-03 7.569316e-06 +LP3 C 1 4.532511e-03 1.068780e-05 +LP3 CH1 1 5.759793e-03 1.962437e-05 +LP3 CH2 1 7.896762e-03 2.953837e-05 +LP3 CH3 1 9.329216e-03 3.370993e-05 +LP3 CH4 1 1.075511e-02 3.410556e-05 +LP3 CR1 1 6.956159e-03 2.262068e-05 +LP3 HC 1 8.619079e-04 7.156233e-07 +LP3 H 1 0.000000e+00 0.000000e+00 +LP3 DUM 1 0.000000e+00 0.000000e+00 +LP3 S 1 9.361069e-03 2.103816e-05 +LP3 CU1+ 1 1.915871e-03 4.165160e-07 +LP3 CU2+ 1 1.915871e-03 4.165160e-07 +LP3 FE 1 0.000000e+00 0.000000e+00 +LP3 ZN2+ 1 1.915871e-03 5.652842e-07 +LP3 MG2+ 1 7.569800e-04 3.396592e-07 +LP3 CA2+ 1 2.969835e-03 4.105816e-06 +LP3 P 1 1.137344e-02 2.740895e-05 +LP3 AR 1 7.415218e-03 1.825712e-05 +LP3 F 1 3.215291e-03 5.074525e-06 +LP3 CL 1 8.770850e-03 2.275449e-05 +LP3 BR 1 3.217165e-03 4.707986e-05 +LP3 NA+ 1 7.952974e-04 8.436209e-07 +LP3 CL- 1 1.100806e-02 6.015889e-05 +LC3 O 1 4.600554e-03 5.173054e-06 +LC3 OM 1 4.600554e-03 5.173054e-06 +LC3 OA 1 4.600554e-03 6.758432e-06 +LC3 OW 1 4.948788e-03 9.275573e-06 +LC3 N 1 4.774671e-03 7.815752e-06 +LC3 NT 1 4.774671e-03 7.815752e-06 +LC3 NL 1 4.774671e-03 7.815752e-06 +LC3 NR 1 4.774671e-03 7.815752e-06 +LC3 NZ 1 4.774671e-03 7.815752e-06 +LC3 NE 1 4.774671e-03 7.815752e-06 +LC3 C 1 4.679874e-03 1.103577e-05 +LC3 CH1 1 5.947058e-03 2.026328e-05 +LC3 CH2 1 8.153506e-03 3.050005e-05 +LC3 CH3 1 9.632532e-03 3.480743e-05 +LC3 CH4 1 1.110479e-02 3.521594e-05 +LC3 CR1 1 7.182320e-03 2.335714e-05 +LC3 HC 1 8.899306e-04 7.389220e-07 +LC3 H 1 0.000000e+00 0.000000e+00 +LC3 DUM 1 0.000000e+00 0.000000e+00 +LC3 S 1 9.665420e-03 2.172310e-05 +LC3 CU1+ 1 1.978161e-03 4.300766e-07 +LC3 CU2+ 1 1.978161e-03 4.300766e-07 +LC3 FE 1 0.000000e+00 0.000000e+00 +LC3 ZN2+ 1 1.978161e-03 5.836882e-07 +LC3 MG2+ 1 7.815912e-04 3.507176e-07 +LC3 CA2+ 1 3.066391e-03 4.239489e-06 +LC3 P 1 1.174321e-02 2.830131e-05 +LC3 AR 1 7.656305e-03 1.885152e-05 +LC3 F 1 3.319828e-03 5.239738e-06 +LC3 CL 1 9.056011e-03 2.349531e-05 +LC3 BR 1 3.321763e-03 4.861265e-05 +LC3 NA+ 1 8.211544e-04 8.710868e-07 +LC3 CL- 1 1.136596e-02 6.211750e-05 +LC2 O 1 3.667675e-03 3.643176e-06 +LC2 OM 1 3.667675e-03 3.643176e-06 +LC2 OA 1 3.667675e-03 4.759694e-06 +LC2 OW 1 3.945295e-03 6.532416e-06 +LC2 N 1 3.806485e-03 5.504322e-06 +LC2 NT 1 3.806485e-03 5.504322e-06 +LC2 NL 1 3.806485e-03 5.504322e-06 +LC2 NR 1 3.806485e-03 5.504322e-06 +LC2 NZ 1 3.806485e-03 5.504322e-06 +LC2 NE 1 3.806485e-03 5.504322e-06 +LC2 C 1 3.730910e-03 7.772052e-06 +LC2 CH1 1 4.741141e-03 1.427062e-05 +LC2 CH2 1 6.500174e-03 2.147997e-05 +LC2 CH3 1 7.679290e-03 2.451348e-05 +LC2 CH4 1 8.853008e-03 2.480118e-05 +LC2 CR1 1 5.725922e-03 1.644950e-05 +LC2 HC 1 7.094746e-04 5.203933e-07 +LC2 H 1 0.000000e+00 0.000000e+00 +LC2 DUM 1 0.000000e+00 0.000000e+00 +LC2 S 1 7.705510e-03 1.529871e-05 +LC2 CU1+ 1 1.577038e-03 3.028858e-07 +LC2 CU2+ 1 1.577038e-03 3.028858e-07 +LC2 FE 1 0.000000e+00 0.000000e+00 +LC2 ZN2+ 1 1.577038e-03 4.110684e-07 +LC2 MG2+ 1 6.231037e-04 2.469964e-07 +LC2 CA2+ 1 2.444602e-03 2.985703e-06 +LC2 P 1 9.361979e-03 1.993148e-05 +LC2 AR 1 6.103794e-03 1.327637e-05 +LC2 F 1 2.646649e-03 3.690138e-06 +LC2 CL 1 7.219675e-03 1.654681e-05 +LC2 BR 1 2.648191e-03 3.423595e-05 +LC2 NA+ 1 6.546444e-04 6.134717e-07 +LC2 CL- 1 9.061224e-03 4.374688e-05 + +[ pairtypes ] + ; i j func cs6 cs12 + LO LO 1 2.95200e-04 1.98700e-07 + LO LOM 1 2.95200e-04 1.98700e-07 + LO OW 1 3.12800e-04 2.58400e-07 + LO LNL 1 3.51800e-04 3.13300e-07 + LO LC 1 4.24600e-04 5.80900e-07 + LO LH1 1 3.85500e-04 5.49000e-07 + LO LH2 1 5.08200e-04 7.85200e-07 + LO H 1 0.00000e+00 0.00000e+00 + LO LP 1 5.81300e-04 7.89000e-07 + LO LOS 1 3.07500e-04 2.15300e-07 + LO LP2 1 4.65700e-04 7.50000e-07 + LO LP3 1 5.69000e-04 9.16800e-07 + LO LC3 1 5.87600e-04 9.46600e-07 + LO LC2 1 4.68500e-04 6.66800e-07 + LOM LOM 1 2.95200e-04 1.98700e-07 + LOM OW 1 3.12800e-04 2.58400e-07 + LOM LNL 1 3.51800e-04 3.13300e-07 + LOM LC 1 4.24600e-04 5.80900e-07 + LOM LH1 1 3.85500e-04 5.49000e-07 + LOM LH2 1 5.08200e-04 7.85200e-07 + LOM H 1 0.00000e+00 0.00000e+00 + LOM LP 1 5.81300e-04 7.89000e-07 + LOM LOS 1 3.07500e-04 2.15300e-07 + LOM LP2 1 4.65700e-04 7.50000e-07 + LOM LP3 1 5.69000e-04 9.16800e-07 + LOM LC3 1 5.87600e-04 9.46600e-07 + LOM LC2 1 4.68500e-04 6.66800e-07 +; This line was in the original lipid.itp but it +; overwrites the original [pairtypes] entry of ffG43a1 +; This is probably not desired so it is commented out. +; (note that pairtypes for water oxygens are fairly insignificant) +; OW OW 1 3.31400e-04 3.36000e-07 + OW LNL 1 3.72700e-04 4.07400e-07 + OW LC 1 4.49800e-04 7.55600e-07 + OW LH1 1 4.08500e-04 7.14100e-07 + OW LH2 1 5.38500e-04 1.02100e-06 + OW H 1 0.00000e+00 0.00000e+00 + OW LP 1 6.15900e-04 1.02600e-06 + OW LOS 1 3.25800e-04 2.80100e-07 + OW LP2 1 4.93400e-04 9.75400e-07 + OW LP3 1 6.02900e-04 1.19200e-06 + OW LC3 1 6.22600e-04 1.23100e-06 + OW LC2 1 4.96400e-04 8.67300e-07 + LNL LNL 1 4.19200e-04 4.94000e-07 + LNL LC 1 5.05900e-04 9.16100e-07 + LNL LH1 1 4.59400e-04 8.65700e-07 + LNL LH2 1 6.05600e-04 1.23800e-06 + LNL H 1 0.00000e+00 0.00000e+00 + LNL LP 1 6.92700e-04 1.24400e-06 + LNL LOS 1 3.66500e-04 3.39600e-07 + LNL LP2 1 5.54900e-04 1.18300e-06 + LNL LP3 1 6.78100e-04 1.44600e-06 + LNL LC3 1 7.00300e-04 1.49300e-06 + LNL LC2 1 5.58300e-04 1.05100e-06 + LC LC 1 6.10600e-04 1.69900e-06 + LC LH1 1 5.54500e-04 1.60500e-06 + LC LH2 1 7.30800e-04 2.29600e-06 + LC H 1 0.00000e+00 0.00000e+00 + LC LP 1 8.36000e-04 2.30700e-06 + LC LOS 1 4.42200e-04 6.29700e-07 + LC LP2 1 6.69700e-04 2.19300e-06 + LC LP3 1 8.18300e-04 2.68100e-06 + LC LC3 1 8.45100e-04 2.76800e-06 + LC LC2 1 6.73700e-04 1.95000e-06 + LH1 LH1 1 5.03500e-04 1.51700e-06 + LH1 LH2 1 6.63700e-04 2.17000e-06 + LH1 H 1 0.00000e+00 0.00000e+00 + LH1 LP 1 7.59200e-04 2.18000e-06 + LH1 LOS 1 4.01600e-04 5.95100e-07 + LH1 LP2 1 6.08200e-04 2.07300e-06 + LH1 LP3 1 7.43100e-04 2.53400e-06 + LH1 LC3 1 7.67400e-04 2.61600e-06 + LH1 LC2 1 6.11800e-04 1.84300e-06 + LH2 LH2 1 8.74800e-04 3.10400e-06 + LH2 H 1 0.00000e+00 0.00000e+00 + LH2 LP 1 1.00100e-03 3.11900e-06 + LH2 LOS 1 5.29400e-04 8.51200e-07 + LH2 LP2 1 8.01600e-04 2.96400e-06 + LH2 LP3 1 9.79500e-04 3.62400e-06 + LH2 LC3 1 1.01200e-03 3.74200e-06 + LH2 LC2 1 8.06500e-04 2.63600e-06 + H H 1 0.00000e+00 0.00000e+00 + H LP 1 0.00000e+00 0.00000e+00 + H LOS 1 0.00000e+00 0.00000e+00 + H LP2 1 0.00000e+00 0.00000e+00 + H LP3 1 0.00000e+00 0.00000e+00 + H LC3 1 0.00000e+00 0.00000e+00 + H LC2 1 0.00000e+00 0.00000e+00 + LP LP 1 1.14500e-03 3.13300e-06 + LP LOS 1 6.05500e-04 8.55200e-07 + LP LP2 1 9.16900e-04 2.97800e-06 + LP LP3 1 1.12000e-03 3.64100e-06 + LP LC3 1 1.15700e-03 3.76000e-06 + LP LC2 1 9.22500e-04 2.64800e-06 + LOS LOS 1 3.20300e-04 2.33400e-07 + LOS LP2 1 4.85100e-04 8.12900e-07 + LOS LP3 1 5.92700e-04 9.93800e-07 + LOS LC3 1 6.12100e-04 1.02600e-06 + LOS LC2 1 4.88000e-04 7.22800e-07 + LP2 LP2 1 7.34600e-04 2.83100e-06 + LP2 LP3 1 8.97500e-04 3.46100e-06 + LP2 LC3 1 9.26900e-04 3.57400e-06 + LP2 LC2 1 7.39000e-04 2.51700e-06 + LP3 LP3 1 1.09700e-03 4.23100e-06 + LP3 LC3 1 1.13300e-03 4.36900e-06 + LP3 LC2 1 9.03000e-04 3.07700e-06 + LC3 LC3 1 1.17000e-03 4.51100e-06 + LC3 LC2 1 9.32500e-04 3.17700e-06 + LC2 LC2 1 7.43500e-04 2.23800e-06 + +[ dihedraltypes ] +LP2 LP2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 +LH2 LH2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 + + +; +; PVPE (1-palmitoyl 2-cis-vaccenate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +PVPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PVPE rtp PVPE q 0.0 + 1 H 1 PVPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 PVPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 PVPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 PVPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 PVPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 PVPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 PVPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 PVPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 PVPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 PVPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 PVPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 PVPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 PVPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 PVPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 PVPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 PVPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 PVPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 PVPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 PVPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 PVPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 PVPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 PVPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 PVPE C23 7 0 14.027 ; qtot 0 + 24 CH2 1 PVPE C24 7 0 14.027 ; qtot 0 + 25 CH2 1 PVPE C25 8 0 14.027 ; qtot 0 + 26 CR1 1 PVPE C26 8 0 13.019 ; qtot 0 ; double bond + 27 CR1 1 PVPE C27 9 0 13.019 ; qtot 0 ; double bond + 28 CH2 1 PVPE C28 9 0 14.027 ; qtot 0 + 29 CH2 1 PVPE C29 10 0 14.027 ; qtot 0 + 30 CH2 1 PVPE C30 10 0 14.027 ; qtot 0 + 31 CH2 1 PVPE C31 11 0 14.027 ; qtot 0 + 32 CH2 1 PVPE CA1 11 0 14.027 ; qtot 0 + 33 CH3 1 PVPE CA2 12 0 15.035 ; qtot 0 + 34 CH2 1 PVPE C32 13 0.5 14.027 ; qtot 0.5 + 35 OE 1 PVPE O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0 1 PVPE C34 13 0.8 12.011 ; qtot 0.6 + 37 O 1 PVPE O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2 1 PVPE C36 14 0 14.027 ; qtot 0 + 39 CH2 1 PVPE C37 14 0 14.027 ; qtot 0 + 40 CH2 1 PVPE C38 15 0 14.027 ; qtot 0 + 41 CH2 1 PVPE C39 15 0 14.027 ; qtot 0 + 42 CH2 1 PVPE C40 16 0 14.027 ; qtot 0 + 43 CH2 1 PVPE C41 16 0 14.027 ; qtot 0 + 44 CH2 1 PVPE C42 17 0 14.027 ; qtot 0 + 45 CH2 1 PVPE C43 17 0 14.027 ; qtot 0 + 46 CH2 1 PVPE C44 18 0 14.027 ; qtot 0 + 47 CH2 1 PVPE C45 18 0 14.027 ; qtot 0 + 48 CH2 1 PVPE C46 19 0 14.027 ; qtot 0 + 49 CH2 1 PVPE C47 19 0 14.027 ; qtot 0 + 50 CH2 1 PVPE C48 20 0 14.027 ; qtot 0 + 51 CH2 1 PVPE C49 20 0 14.027 ; qtot 0 + 52 CH3 1 PVPE C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1330 1.1800e+07 ; double bond + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; +; No need for hydrogen pairs +; +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 +; +; No pair around double bond +; +; 25 28 1 +; + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 +; +; double bond parameters below +; +; 23 24 25 26 1 0 3.350 1 +; 23 24 25 26 1 180 1.660 2 +; 23 24 25 26 1 0 7.333 3 +; 24 25 26 27 3 2.885 4.17 7.8 4.4 0.0 0.0 +; 26 27 28 29 3 2.885 4.17 7.8 4.4 0.0 0.0 +; 27 28 29 30 1 0 3.350 1 +; 27 28 29 30 1 180 1.660 2 +; 27 28 29 30 1 0 7.333 3 +; + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 1.0 6 + 26 27 28 29 1 0.000 1.0 6 + 27 28 29 30 1 0.000 5.92 3 +; + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 25 26 27 28 2 0.0 167.42309 + 36 35 38 37 2 0.0 167.42309 +; +; D-PVPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +PVPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PVPG rtp PVPG q -1.0 + 1 H 1 PVPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 PVPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 PVPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 PVPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 PVPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 PVPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 PVPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 PVPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 PVPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 PVPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 PVPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 PVPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 PVPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 PVPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 PVPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 PVPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 PVPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 PVPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 PVPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 PVPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 PVPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 PVPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 PVPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 PVPG C23 8 0 14.027 ; qtot -1 + 25 CH2 1 PVPG C24 8 0 14.027 ; qtot -1 + 26 CH2 1 PVPG C25 9 0 14.027 ; qtot -1 + 27 CR1 1 PVPG C26 9 0 13.019 ; qtot -1 ; double bond + 28 CR1 1 PVPG C27 10 0 13.019 ; qtot -1 ; double bond + 29 CH2 1 PVPG C28 10 0 14.027 ; qtot -1 + 30 CH2 1 PVPG C29 11 0 14.027 ; qtot -1 + 31 CH2 1 PVPG C30 11 0 14.027 ; qtot -1 + 32 CH2 1 PVPG C31 12 0 14.027 ; qtot -1 + 33 CH2 1 PVPG CA1 12 0 14.027 ; qtot -1 + 34 CH3 1 PVPG CA2 13 0 15.035 ; qtot -1 + 35 CH2 1 PVPG C32 14 0.5 14.027 ; qtot -0.5 + 36 OE 1 PVPG O33 14 -0.7 15.9994 ; qtot -1.2 + 37 CH0 1 PVPG C34 14 0.8 12.011 ; qtot -0.4 + 38 O 1 PVPG O35 14 -0.6 15.9994 ; qtot -1 + 39 CH2 1 PVPG C36 15 0 14.027 ; qtot -1 + 40 CH2 1 PVPG C37 15 0 14.027 ; qtot -1 + 41 CH2 1 PVPG C38 16 0 14.027 ; qtot -1 + 42 CH2 1 PVPG C39 16 0 14.027 ; qtot -1 + 43 CH2 1 PVPG C40 17 0 14.027 ; qtot -1 + 44 CH2 1 PVPG C41 17 0 14.027 ; qtot -1 + 45 CH2 1 PVPG C42 18 0 14.027 ; qtot -1 + 46 CH2 1 PVPG C43 18 0 14.027 ; qtot -1 + 47 CH2 1 PVPG C44 19 0 14.027 ; qtot -1 + 48 CH2 1 PVPG C45 19 0 14.027 ; qtot -1 + 49 CH2 1 PVPG C46 20 0 14.027 ; qtot -1 + 50 CH2 1 PVPG C47 20 0 14.027 ; qtot -1 + 51 CH2 1 PVPG C48 21 0 14.027 ; qtot -1 + 52 CH2 1 PVPG C49 21 0 14.027 ; qtot -1 + 53 CH3 1 PVPG C50 22 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1330 1.1800e+07 ; double bond + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 +; +; No pair around double bond +; +; 26 29 1 +; + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 120.00 560.00 ; double bond + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 +; +; double bond parameters below +; + 24 25 26 27 1 0 3.350 1 + 24 25 26 27 1 180 1.660 2 + 24 25 26 27 1 0 7.333 3 + 25 26 27 28 3 2.885 4.17 7.8 4.4 0.0 0.0 + 27 28 29 30 3 2.885 4.17 7.8 4.4 0.0 0.0 + 28 29 30 31 1 0 3.350 1 + 28 29 30 31 1 180 1.660 2 + 28 29 30 31 1 0 7.333 3 +; + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 1.0 6 + 27 28 29 30 1 0.000 1.0 6 + 28 29 30 31 1 0.000 5.92 3 +; + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 14 35 36 37 1 0.000 3.77 3 + 35 36 37 39 1 180.000 24.0 2 + 36 37 39 40 1 0.000 1.0 6 + 37 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG + 13 35 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 26 27 28 29 2 0.0 167.42309 + 37 36 39 38 2 0.0 167.42309 + +; +; POPC (1-palmitoyl 2-cis-oleate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPC rtp POPC q 0.0 + 1 CH3_ 1 POPC C1 1 0.4 15.035 ; qtot 0.4 + 2 CH3_ 1 POPC C2 1 0.4 15.035 ; qtot 0.8 + 3 CH3_ 1 POPC C3 1 0.4 15.035 ; qtot 1.2 + 4 NL_ 1 POPC N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2_ 1 POPC C5 1 0.3 14.027 ; qtot 1 + 6 CH2_ 1 POPC C6 2 0.4 14.027 ; qtot 1.4 + 7 OA_ 1 POPC O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P_ 1 POPC P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM_ 1 POPC O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM_ 1 POPC O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA_ 1 POPC O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2_ 1 POPC C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1_ 1 POPC C13 3 0.3 13.019 ; qtot 0.7 + 14 OE_ 1 POPC O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0_ 1 POPC C15 3 0.7 12.011 ; qtot 0.7 + 16 O_ 1 POPC O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2_ 1 POPC C17 4 0 14.027 ; qtot 0 + 18 CH2_ 1 POPC C18 4 0 14.027 ; qtot 0 + 19 CH2_ 1 POPC C19 5 0 14.027 ; qtot 0 + 20 CH2_ 1 POPC C20 5 0 14.027 ; qtot 0 + 21 CH2_ 1 POPC C21 6 0 14.027 ; qtot 0 + 22 CH2_ 1 POPC C22 6 0 14.027 ; qtot 0 + 23 CH2_ 1 POPC C23 7 0 14.027 ; qtot 0 + 24 CR1_ 1 POPC C24 7 0 13.019 ; qtot 0 ; double bond + 25 CR1_ 1 POPC C25 8 0 13.019 ; qtot 0 ; double bond + 26 CH2_ 1 POPC C26 8 0 14.027 ; qtot 0 + 27 CH2_ 1 POPC C27 9 0 14.027 ; qtot 0 + 28 CH2_ 1 POPC C28 9 0 14.027 ; qtot 0 + 29 CH2_ 1 POPC C29 10 0 14.027 ; qtot 0 + 30 CH2_ 1 POPC C30 10 0 14.027 ; qtot 0 + 31 CH2_ 1 POPC C31 11 0 14.027 ; qtot 0 + 32 CH2_ 1 POPC CA1 11 0 14.027 ; qtot 0 + 33 CH3_ 1 POPC CA2 12 0 15.035 ; qtot 0 + 34 CH2_ 1 POPC C32 13 0.5 14.027 ; qtot 0.5 + 35 OE_ 1 POPC O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0_ 1 POPC C34 13 0.8 12.011 ; qtot 0.6 + 37 O_ 1 POPC O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2_ 1 POPC C36 14 0 14.027 ; qtot 0 + 39 CH2_ 1 POPC C37 14 0 14.027 ; qtot 0 + 40 CH2_ 1 POPC C38 15 0 14.027 ; qtot 0 + 41 CH2_ 1 POPC C39 15 0 14.027 ; qtot 0 + 42 CH2_ 1 POPC C40 16 0 14.027 ; qtot 0 + 43 CH2_ 1 POPC C41 16 0 14.027 ; qtot 0 + 44 CH2_ 1 POPC C42 17 0 14.027 ; qtot 0 + 45 CH2_ 1 POPC C43 17 0 14.027 ; qtot 0 + 46 CH2_ 1 POPC C44 18 0 14.027 ; qtot 0 + 47 CH2_ 1 POPC C45 18 0 14.027 ; qtot 0 + 48 CH2_ 1 POPC C46 19 0 14.027 ; qtot 0 + 49 CH2_ 1 POPC C47 19 0 14.027 ; qtot 0 + 50 CH2_ 1 POPC C48 20 0 14.027 ; qtot 0 + 51 CH2_ 1 POPC C49 20 0 14.027 ; qtot 0 + 52 CH3_ 1 POPC C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1330 1.1800e+07 ; double bond + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 +; +; No pair around double bond +; +; 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 120.00 560.00 ; double bond + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 1.0 6 + 24 25 26 27 1 0.000 1.0 6 + 25 26 27 28 1 0.000 5.92 3 + + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 23 24 25 26 2 0.0 167.42309 ; double bond + 36 35 38 37 2 0.0 167.42309 +; +; POPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPE and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPE rtp POPE q 0.0 + 1 H 1 POPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 POPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 POPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 POPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 POPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 POPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 POPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 POPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 POPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 POPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 POPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 POPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 POPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 POPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 POPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 POPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 POPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 POPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 POPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 POPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 POPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 POPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 POPE C23 7 0 14.027 ; qtot 0 + 24 CR1 1 POPE C24 7 0 13.019 ; qtot 0 ; double bond + 25 CR1 1 POPE C25 8 0 13.019 ; qtot 0 ; double bond + 26 CH2 1 POPE C26 8 0 14.027 ; qtot 0 + 27 CH2 1 POPE C27 9 0 14.027 ; qtot 0 + 28 CH2 1 POPE C28 9 0 14.027 ; qtot 0 + 29 CH2 1 POPE C29 10 0 14.027 ; qtot 0 + 30 CH2 1 POPE C30 10 0 14.027 ; qtot 0 + 31 CH2 1 POPE C31 11 0 14.027 ; qtot 0 + 32 CH2 1 POPE CA1 11 0 14.027 ; qtot 0 + 33 CH3 1 POPE CA2 12 0 15.035 ; qtot 0 + 34 CH2 1 POPE C32 13 0.5 14.027 ; qtot 0.5 + 35 OE 1 POPE O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0 1 POPE C34 13 0.8 12.011 ; qtot 0.6 + 37 O 1 POPE O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2 1 POPE C36 14 0 14.027 ; qtot 0 + 39 CH2 1 POPE C37 14 0 14.027 ; qtot 0 + 40 CH2 1 POPE C38 15 0 14.027 ; qtot 0 + 41 CH2 1 POPE C39 15 0 14.027 ; qtot 0 + 42 CH2 1 POPE C40 16 0 14.027 ; qtot 0 + 43 CH2 1 POPE C41 16 0 14.027 ; qtot 0 + 44 CH2 1 POPE C42 17 0 14.027 ; qtot 0 + 45 CH2 1 POPE C43 17 0 14.027 ; qtot 0 + 46 CH2 1 POPE C44 18 0 14.027 ; qtot 0 + 47 CH2 1 POPE C45 18 0 14.027 ; qtot 0 + 48 CH2 1 POPE C46 19 0 14.027 ; qtot 0 + 49 CH2 1 POPE C47 19 0 14.027 ; qtot 0 + 50 CH2 1 POPE C48 20 0 14.027 ; qtot 0 + 51 CH2 1 POPE C49 20 0 14.027 ; qtot 0 + 52 CH3 1 POPE C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1330 1.1800e+07 ; double bond + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; +; No need for hydrogen pairs +; +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 +; +; No pair around double bond +; +; 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 120.00 560.00 ; double bond + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 1.0 6 + 24 25 26 27 1 0.000 1.0 6 + 25 26 27 28 1 0.000 5.92 3 + + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 23 24 25 26 2 0.0 167.42309 ; double bond + 36 35 38 37 2 0.0 167.42309 +; +; D-POPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPG rtp POPG q -1.0 + 1 H 1 POPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 POPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 POPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 POPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 POPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 POPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 POPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 POPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 POPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 POPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 POPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 POPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 POPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 POPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 POPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 POPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 POPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 POPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 POPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 POPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 POPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 POPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 POPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 POPG C23 8 0 14.027 ; qtot -1 + 25 CR1 1 POPG C24 8 0 13.019 ; qtot -1 ; double bond + 26 CR1 1 POPG C25 9 0 13.019 ; qtot -1 ; double bond + 27 CH2 1 POPG C26 9 0 14.027 ; qtot -1 + 28 CH2 1 POPG C27 10 0 14.027 ; qtot -1 + 29 CH2 1 POPG C28 10 0 14.027 ; qtot -1 + 30 CH2 1 POPG C29 11 0 14.027 ; qtot -1 + 31 CH2 1 POPG C30 11 0 14.027 ; qtot -1 + 32 CH2 1 POPG C31 12 0 14.027 ; qtot -1 + 33 CH2 1 POPG CA1 12 0 14.027 ; qtot -1 + 34 CH3 1 POPG CA2 13 0 15.035 ; qtot -1 + 35 CH2 1 POPG C32 14 0.5 14.027 ; qtot -0.5 + 36 OE 1 POPG O33 14 -0.7 15.9994 ; qtot -1.2 + 37 CH0 1 POPG C34 14 0.8 12.011 ; qtot -0.4 + 38 O 1 POPG O35 14 -0.6 15.9994 ; qtot -1 + 39 CH2 1 POPG C36 15 0 14.027 ; qtot -1 + 40 CH2 1 POPG C37 15 0 14.027 ; qtot -1 + 41 CH2 1 POPG C38 16 0 14.027 ; qtot -1 + 42 CH2 1 POPG C39 16 0 14.027 ; qtot -1 + 43 CH2 1 POPG C40 17 0 14.027 ; qtot -1 + 44 CH2 1 POPG C41 17 0 14.027 ; qtot -1 + 45 CH2 1 POPG C42 18 0 14.027 ; qtot -1 + 46 CH2 1 POPG C43 18 0 14.027 ; qtot -1 + 47 CH2 1 POPG C44 19 0 14.027 ; qtot -1 + 48 CH2 1 POPG C45 19 0 14.027 ; qtot -1 + 49 CH2 1 POPG C46 20 0 14.027 ; qtot -1 + 50 CH2 1 POPG C47 20 0 14.027 ; qtot -1 + 51 CH2 1 POPG C48 21 0 14.027 ; qtot -1 + 52 CH2 1 POPG C49 21 0 14.027 ; qtot -1 + 53 CH3 1 POPG C50 22 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1330 1.1800e+07 ; double bond + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 +; +; No pair around double bond +; +; 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 +; + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 1.0 6 + 25 26 27 28 1 0.000 1.0 6 + 26 27 28 29 1 0.000 5.92 3 +; + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 14 35 36 37 1 0.000 3.77 3 + 35 36 37 39 1 180.000 24.0 2 + 36 37 39 40 1 0.000 1.0 6 + 37 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG + 13 35 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 24 25 26 27 2 0.0 167.42309 + 37 36 39 38 2 0.0 167.42309 + + +; +; CARD cardiolipin (1-palmitoyl, 2- cis-vaccenate, 3-palmitoyl, 4-cis-vaccenate diphosphatidylglycerol) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; This is the R/S/S stereoisomer (as in Rog et al. but not Dahlberg et al.). +; +; This is made from the combination of two PVPG molecules (both in this topology and in E. coli). +; +[ moleculetype ] +; Name nrexcl +CARD 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 CARD rtp CARD q -2.0 + 1 CH3 1 CARD C50' 1 0 15.035 ; qtot 0 + 2 CH2 1 CARD C49' 2 0 14.027 ; qtot 0 + 3 CH2 1 CARD C48' 2 0 14.027 ; qtot 0 + 4 CH2 1 CARD C47' 3 0 14.027 ; qtot 0 + 5 CH2 1 CARD C46' 3 0 14.027 ; qtot 0 + 6 CH2 1 CARD C45' 4 0 14.027 ; qtot 0 + 7 CH2 1 CARD C44' 4 0 14.027 ; qtot 0 + 8 CH2 1 CARD C43' 5 0 14.027 ; qtot 0 + 9 CH2 1 CARD C42' 5 0 14.027 ; qtot 0 + 10 CH2 1 CARD C41' 6 0 14.027 ; qtot 0 + 11 CH2 1 CARD C40' 6 0 14.027 ; qtot 0 + 12 CH2 1 CARD C39' 7 0 14.027 ; qtot 0 + 13 CH2 1 CARD C38' 7 0 14.027 ; qtot 0 + 14 CH2 1 CARD C37' 8 0 14.027 ; qtot 0 + 15 CH2 1 CARD C36' 8 0 14.027 ; qtot 0 + 16 O 1 CARD O35' 9 -0.6 15.9994 ; qtot -0.6 + 17 CH0 1 CARD C34' 9 0.8 12.011 ; qtot 0.2 + 18 OE 1 CARD O33' 9 -0.7 15.9994 ; qtot -0.5 + 19 CH2 1 CARD C32' 9 0.5 14.027 ; qtot 0 + 20 CH3 1 CARD CA2' 10 0 15.035 ; qtot 0 + 21 CH2 1 CARD CA1' 11 0 14.027 ; qtot 0 + 22 CH2 1 CARD C31' 11 0 14.027 ; qtot 0 + 23 CH2 1 CARD C30' 12 0 14.027 ; qtot 0 + 24 CH2 1 CARD C29' 12 0 14.027 ; qtot 0 + 25 CH2 1 CARD C28' 13 0 14.027 ; qtot 0 + 26 CR1 1 CARD C27' 13 0 13.019 ; qtot 0 ; double bond + 27 CR1 1 CARD C26' 14 0 13.019 ; qtot 0 ; double bond + 28 CH2 1 CARD C25' 14 0 14.027 ; qtot 0 + 29 CH2 1 CARD C24' 15 0 14.027 ; qtot 0 + 30 CH2 1 CARD C23' 15 0 14.027 ; qtot 0 + 31 CH2 1 CARD C22' 16 0 14.027 ; qtot 0 + 32 CH2 1 CARD C21' 16 0 14.027 ; qtot 0 + 33 CH2 1 CARD C20' 17 0 14.027 ; qtot 0 + 34 CH2 1 CARD C19' 17 0 14.027 ; qtot 0 + 35 CH2 1 CARD C18' 18 0 14.027 ; qtot 0 + 36 CH2 1 CARD C17' 18 0 14.027 ; qtot 0 + 37 O 1 CARD O16' 19 -0.7 15.9994 ; qtot -0.7 + 38 CH0 1 CARD C15' 19 0.7 12.011 ; qtot 0 + 39 OE 1 CARD O14' 19 -0.7 15.9994 ; qtot -0.7 + 40 CH1 1 CARD C13' 19 0.3 13.019 ; qtot -0.4 + 41 CH2 1 CARD C12' 19 0.4 14.027 ; qtot 0 + 42 OA 1 CARD O11' 20 -0.7 15.9994 ; qtot -0.7 + 43 OM 1 CARD O10' 20 -0.8 15.9994 ; qtot -1.5 + 44 OM 1 CARD O9' 20 -0.8 15.9994 ; qtot -2.3 + 45 P 1 CARD P8' 20 1.7 30.9738 ; qtot -0.6 + 46 OA 1 CARD O7' 20 -0.8 15.9994 ; qtot -1.4 + 47 CH2 1 CARD C6' 20 0.4 14.027 ; qtot -1 + 48 CH1 1 CARD C3 21 0.157 13.019 ; qtot -0.843 + 49 OA 1 CARD O4 21 -0.574 15.9994 ; qtot -1.417 + 50 H 1 CARD H5 21 0.417 1.008 ; qtot -1 + 51 CH2 1 CARD C6 22 0.4 14.027 ; qtot -0.6 + 52 OA 1 CARD O7 22 -0.8 15.9994 ; qtot -1.4 + 53 P 1 CARD P8 22 1.7 30.9738 ; qtot 0.3 + 54 OM 1 CARD O9 22 -0.8 15.9994 ; qtot -0.5 + 55 OM 1 CARD O10 22 -0.8 15.9994 ; qtot -1.3 + 56 OA 1 CARD O11 22 -0.7 15.9994 ; qtot -2 + 57 CH2 1 CARD C12 23 0.4 14.027 ; qtot -1.6 + 58 CH1 1 CARD C13 23 0.3 13.019 ; qtot -1.3 + 59 OE 1 CARD O14 23 -0.7 15.9994 ; qtot -2 + 60 CH0 1 CARD C15 23 0.7 12.011 ; qtot -1.3 + 61 O 1 CARD O16 23 -0.7 15.9994 ; qtot -2 + 62 CH2 1 CARD C17 24 0 14.027 ; qtot -2 + 63 CH2 1 CARD C18 24 0 14.027 ; qtot -2 + 64 CH2 1 CARD C19 25 0 14.027 ; qtot -2 + 65 CH2 1 CARD C20 25 0 14.027 ; qtot -2 + 66 CH2 1 CARD C21 26 0 14.027 ; qtot -2 + 67 CH2 1 CARD C22 26 0 14.027 ; qtot -2 + 68 CH2 1 CARD C23 27 0 14.027 ; qtot -2 + 69 CH2 1 CARD C24 27 0 14.027 ; qtot -2 + 70 CH2 1 CARD C25 28 0 14.027 ; qtot -2 + 71 CR1 1 CARD C26 28 0 13.019 ; qtot -2 ; double bond + 72 CR1 1 CARD C27 29 0 13.019 ; qtot -2 ; double bond + 73 CH2 1 CARD C28 29 0 14.027 ; qtot -2 + 74 CH2 1 CARD C29 30 0 14.027 ; qtot -2 + 75 CH2 1 CARD C30 30 0 14.027 ; qtot -2 + 76 CH2 1 CARD C31 31 0 14.027 ; qtot -2 + 77 CH2 1 CARD CA1 31 0 14.027 ; qtot -2 + 78 CH3 1 CARD CA2 32 0 15.035 ; qtot -2 + 79 CH2 1 CARD C32 33 0.5 14.027 ; qtot -1.5 + 80 OE 1 CARD O33 33 -0.7 15.9994 ; qtot -2.2 + 81 CH0 1 CARD C34 33 0.8 12.011 ; qtot -1.4 + 82 O 1 CARD O35 33 -0.6 15.9994 ; qtot -2 + 83 CH2 1 CARD C36 34 0 14.027 ; qtot -2 + 84 CH2 1 CARD C37 34 0 14.027 ; qtot -2 + 85 CH2 1 CARD C38 35 0 14.027 ; qtot -2 + 86 CH2 1 CARD C39 35 0 14.027 ; qtot -2 + 87 CH2 1 CARD C40 36 0 14.027 ; qtot -2 + 88 CH2 1 CARD C41 36 0 14.027 ; qtot -2 + 89 CH2 1 CARD C42 37 0 14.027 ; qtot -2 + 90 CH2 1 CARD C43 37 0 14.027 ; qtot -2 + 91 CH2 1 CARD C44 38 0 14.027 ; qtot -2 + 92 CH2 1 CARD C45 38 0 14.027 ; qtot -2 + 93 CH2 1 CARD C46 39 0 14.027 ; qtot -2 + 94 CH2 1 CARD C47 39 0 14.027 ; qtot -2 + 95 CH2 1 CARD C48 40 0 14.027 ; qtot -2 + 96 CH2 1 CARD C49 40 0 14.027 ; qtot -2 + 97 CH3 1 CARD C50 41 0 15.035 ; qtot -2 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1530 7.1500e+06 + 2 3 2 0.1530 7.1500e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1530 7.1500e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 17 2 0.1480 7.6400e+06 + 16 17 2 0.1230 1.6600e+07 + 17 18 2 0.1330 1.1800e+07 + 18 19 2 0.1430 8.1800e+06 + 19 40 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1330 1.1800e+07 ; double bond + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 38 2 0.1480 7.6400e+06 + 37 38 2 0.1230 1.6600e+07 + 38 39 2 0.1330 1.1800e+07 + 39 40 2 0.1430 8.1800e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1430 8.1800e+06 + 42 45 2 0.1610 4.8400e+06 + 43 45 2 0.1480 8.6000e+06 + 44 45 2 0.1480 8.6000e+06 + 45 46 2 0.1610 4.8400e+06 + 46 47 2 0.1430 8.1800e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1430 8.1800e+06 + 48 51 2 0.1530 7.1500e+06 + 49 50 2 0.1000 1.5700e+07 + 51 52 2 0.1430 8.1800e+06 + 52 53 2 0.1610 4.8400e+06 + 53 54 2 0.1480 8.6000e+06 + 53 55 2 0.1480 8.6000e+06 + 53 56 2 0.1610 4.8400e+06 + 56 57 2 0.1430 8.1800e+06 + 57 58 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 79 2 0.1530 7.1500e+06 + 59 60 2 0.1330 1.1800e+07 + 60 61 2 0.1230 1.6600e+07 + 60 62 2 0.1480 7.6400e+06 + 62 63 2 0.1530 7.1500e+06 + 63 64 2 0.1530 7.1500e+06 + 64 65 2 0.1530 7.1500e+06 + 65 66 2 0.1530 7.1500e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1530 7.1500e+06 + 68 69 2 0.1530 7.1500e+06 + 69 70 2 0.1530 7.1500e+06 + 70 71 2 0.1530 7.1500e+06 + 71 72 2 0.1330 1.1800e+07 ; double bond + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1530 7.1500e+06 + 74 75 2 0.1530 7.1500e+06 + 75 76 2 0.1530 7.1500e+06 + 76 77 2 0.1530 7.1500e+06 + 77 78 2 0.1530 7.1500e+06 + 79 80 2 0.1430 8.1800e+06 + 80 81 2 0.1330 1.1800e+07 + 81 82 2 0.1230 1.6600e+07 + 81 83 2 0.1480 7.6400e+06 + 83 84 2 0.1530 7.1500e+06 + 84 85 2 0.1530 7.1500e+06 + 85 86 2 0.1530 7.1500e+06 + 86 87 2 0.1530 7.1500e+06 + 87 88 2 0.1530 7.1500e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1530 7.1500e+06 + 90 91 2 0.1530 7.1500e+06 + 91 92 2 0.1530 7.1500e+06 + 92 93 2 0.1530 7.1500e+06 + 93 94 2 0.1530 7.1500e+06 + 94 95 2 0.1530 7.1500e+06 + 95 96 2 0.1530 7.1500e+06 + 96 97 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 7 10 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 17 1 + 14 16 1 + 14 18 1 + 15 19 1 + 16 19 1 + 17 40 1 + 18 39 1 + 18 41 1 + 19 38 1 + 19 42 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 +; +; No pair around double bond +; +; 25 28 1 +; + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 34 38 1 + 35 37 1 + 35 39 1 + 36 40 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 45 1 + 41 43 1 + 41 44 1 + 41 46 1 + 42 47 1 + 43 47 1 + 44 47 1 + 45 48 1 + 46 49 1 + 46 51 1 + 47 50 1 + 47 52 1 + 48 53 1 + 49 52 1 + 50 51 1 + 51 54 1 + 51 55 1 + 51 56 1 + 52 57 1 + 53 58 1 + 54 57 1 + 55 57 1 + 56 59 1 + 56 79 1 + 57 60 1 + 57 80 1 + 58 61 1 + 58 62 1 + 58 81 1 + 59 63 1 + 59 80 1 + 60 64 1 + 60 79 1 + 61 63 1 + 62 65 1 + 63 66 1 + 64 67 1 + 65 68 1 + 66 69 1 + 67 70 1 + 68 71 1 + 69 72 1 +; +; No pair around double bond +; +; 70 73 1 +; + 71 74 1 + 72 75 1 + 73 76 1 + 74 77 1 + 75 78 1 + 79 82 1 + 79 83 1 + 80 84 1 + 81 85 1 + 82 84 1 + 83 86 1 + 84 87 1 + 85 88 1 + 86 89 1 + 87 90 1 + 88 91 1 + 89 92 1 + 90 93 1 + 91 94 1 + 92 95 1 + 93 96 1 + 94 97 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 111.00 530.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 111.00 530.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 17 2 111.00 530.00 + 15 17 16 2 125.00 750.00 + 15 17 18 2 113.00 545.00 + 16 17 18 2 122.00 700.00 + 17 18 19 2 117.00 635.00 + 18 19 40 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 38 2 111.00 530.00 + 36 38 37 2 125.00 750.00 + 36 38 39 2 113.00 545.00 + 37 38 39 2 122.00 700.00 + 38 39 40 2 117.00 635.00 + 19 40 39 2 109.50 520.00 + 19 40 41 2 109.50 520.00 + 39 40 41 2 109.50 520.00 + 40 41 42 2 111.00 530.00 + 41 42 45 2 120.00 530.00 + 42 45 43 2 109.60 450.00 + 42 45 44 2 109.60 450.00 + 42 45 46 2 103.00 420.00 + 43 45 44 2 120.00 780.00 + 43 45 46 2 109.60 450.00 + 44 45 46 2 109.60 450.00 + 45 46 47 2 120.00 530.00 + 46 47 48 2 109.50 520.00 + 47 48 49 2 109.50 520.00 + 47 48 51 2 109.50 520.00 + 49 48 51 2 109.50 520.00 + 48 49 50 2 109.50 450.00 + 48 51 52 2 109.50 520.00 + 51 52 53 2 120.00 530.00 + 52 53 54 2 109.60 450.00 + 52 53 55 2 109.60 450.00 + 52 53 56 2 103.00 420.00 + 54 53 55 2 120.00 780.00 + 54 53 56 2 109.60 450.00 + 55 53 56 2 109.60 450.00 + 53 56 57 2 120.00 530.00 + 56 57 58 2 111.00 530.00 + 57 58 59 2 109.50 520.00 + 57 58 79 2 109.50 520.00 + 59 58 79 2 109.50 520.00 + 58 59 60 2 117.00 635.00 + 59 60 61 2 122.00 700.00 + 59 60 62 2 113.00 545.00 + 61 60 62 2 125.00 750.00 + 60 62 63 2 111.00 530.00 + 62 63 64 2 111.00 530.00 + 63 64 65 2 111.00 530.00 + 64 65 66 2 111.00 530.00 + 65 66 67 2 111.00 530.00 + 66 67 68 2 111.00 530.00 + 67 68 69 2 111.00 530.00 + 68 69 70 2 111.00 530.00 + 69 70 71 2 111.00 530.00 + 70 71 72 2 120.00 560.00 ; double bond + 71 72 73 2 120.00 560.00 ; double bond + 72 73 74 2 111.00 530.00 + 73 74 75 2 111.00 530.00 + 74 75 76 2 111.00 530.00 + 75 76 77 2 111.00 530.00 + 76 77 78 2 111.00 530.00 + 58 79 80 2 111.00 530.00 + 79 80 81 2 117.00 635.00 + 80 81 82 2 122.00 700.00 + 80 81 83 2 113.00 545.00 + 82 81 83 2 125.00 750.00 + 81 83 84 2 111.00 530.00 + 83 84 85 2 111.00 530.00 + 84 85 86 2 111.00 530.00 + 85 86 87 2 111.00 530.00 + 86 87 88 2 111.00 530.00 + 87 88 89 2 111.00 530.00 + 88 89 90 2 111.00 530.00 + 89 90 91 2 111.00 530.00 + 90 91 92 2 111.00 530.00 + 91 92 93 2 111.00 530.00 + 92 93 94 2 111.00 530.00 + 93 94 95 2 111.00 530.00 + 94 95 96 2 111.00 530.00 + 95 96 97 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 5.92 3 + 2 3 4 5 1 0.000 5.92 3 + 3 4 5 6 1 0.000 5.92 3 + 4 5 6 7 1 0.000 5.92 3 + 5 6 7 8 1 0.000 5.92 3 + 6 7 8 9 1 0.000 5.92 3 + 7 8 9 10 1 0.000 5.92 3 + 8 9 10 11 1 0.000 5.92 3 + 9 10 11 12 1 0.000 5.92 3 + 10 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 17 1 0.000 5.92 3 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 180.000 24.0 2 + 17 18 19 40 1 0.000 3.77 3 + 18 19 40 41 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 +; + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 1.0 6 + 26 27 28 29 1 0.000 1.0 6 + 27 28 29 30 1 0.000 5.92 3 +; + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 32 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 34 35 36 38 1 0.000 5.92 3 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 180.000 24.0 2 + 38 39 40 41 1 0.000 3.77 3 + 19 40 41 42 1 0.000 5.92 3 + 40 41 42 45 1 0.000 3.77 3 + 41 42 45 46 1 0.000 3.19 3 + 41 42 45 46 1 0.000 5.09 2 + 42 45 46 47 1 0.000 3.19 3 + 42 45 46 47 1 0.000 5.09 2 + 45 46 47 48 1 0.000 3.77 3 + 46 47 48 51 1 0.000 5.92 3 + 47 48 49 50 1 0.000 1.26 3 + 47 48 51 52 1 0.000 5.92 3 + 48 51 52 53 1 0.000 3.77 3 + 51 52 53 56 1 0.000 5.09 2 + 51 52 53 56 1 0.000 3.19 3 + 52 53 56 57 1 0.000 5.09 2 + 52 53 56 57 1 0.000 3.19 3 + 53 56 57 58 1 0.000 3.77 3 + 56 57 58 79 1 0.000 5.92 3 + 57 58 59 60 1 0.000 3.77 3 + 57 58 79 80 1 0.000 5.92 3 + 58 59 60 62 1 180.000 24.0 2 + 59 60 62 63 1 0.000 1.0 6 + 60 62 63 64 1 0.000 5.92 3 + 62 63 64 65 1 0.000 5.92 3 + 63 64 65 66 1 0.000 5.92 3 + 64 65 66 67 1 0.000 5.92 3 + 65 66 67 68 1 0.000 5.92 3 + 66 67 68 69 1 0.000 5.92 3 + 67 68 69 70 1 0.000 5.92 3 +; + 68 69 70 71 1 0.000 5.92 3 + 69 70 71 72 1 0.000 1.0 6 + 71 72 73 74 1 0.000 1.0 6 + 72 73 74 75 1 0.000 5.92 3 +; + 73 74 75 76 1 0.000 5.92 3 + 74 75 76 77 1 0.000 5.92 3 + 75 76 77 78 1 0.000 5.92 3 + 58 79 80 81 1 0.000 3.77 3 + 79 80 81 83 1 180.000 24.0 2 + 80 81 83 84 1 0.000 1.0 6 + 81 83 84 85 1 0.000 5.92 3 + 83 84 85 86 1 0.000 5.92 3 + 84 85 86 87 1 0.000 5.92 3 + 85 86 87 88 1 0.000 5.92 3 + 86 87 88 89 1 0.000 5.92 3 + 87 88 89 90 1 0.000 5.92 3 + 88 89 90 91 1 0.000 5.92 3 + 89 90 91 92 1 0.000 5.92 3 + 90 91 92 93 1 0.000 5.92 3 + 91 92 93 94 1 0.000 5.92 3 + 92 93 94 95 1 0.000 5.92 3 + 93 94 95 96 1 0.000 5.92 3 + 94 95 96 97 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 16 15 18 17 2 0.0 167.42309 + 25 26 27 28 2 0.0 167.42309 + 37 36 39 38 2 0.0 167.42309 + 40 39 19 41 2 35.26439 334.84617 ; R + 47 49 51 48 2 35.26439 334.84617 ; S (well, not a true chiral centre in CARD) + 57 59 79 58 2 35.26439 334.84617 ; S + 60 59 62 61 2 0.0 167.42309 + 70 71 72 73 2 0.0 167.42309 + 81 80 83 82 2 0.0 167.42309 + + + +[ moleculetype ] +; Name nrexcl +CHOL 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH2r 1 CHOL C1 1 0.000 14.0270 + 2 CH2r 1 CHOL C2 1 0.000 14.0270 + 3 CH1 1 CHOL C3 1 0.250 13.0190 + 4 OA 1 CHOL O1 1 -0.650 15.9994 + 5 H 1 CHOL HO1 1 0.400 1.0080 + 6 CH2r 1 CHOL C4 1 0.000 14.0270 ; 0.000 + 7 C 1 CHOL C5 2 0.100 12.0110 + 8 CR1 1 CHOL C6 2 -0.100 13.0190 + 9 CH2r 1 CHOL C7 2 0.000 14.0270 + 10 CH1 1 CHOL C8 2 0.000 13.0190 + 11 CH1 1 CHOL C9 2 0.000 13.0190 + 12 CH0 1 CHOL C10 2 0.000 12.0110 + 13 CH3 1 CHOL C19 2 0.000 15.0350 ; 0.000 + 14 CH2r 1 CHOL C11 3 0.000 14.0270 + 15 CH1 1 CHOL C14 3 0.000 13.0190 + 16 CH2r 1 CHOL C12 3 0.000 14.0270 + 17 CH0 1 CHOL C13 3 0.000 12.0110 + 18 CH3 1 CHOL C18 3 0.000 15.0350 ; 0.000 + 19 CH2r 1 CHOL C15 4 0.000 14.0270 + 20 CH2r 1 CHOL C16 4 0.000 14.0270 + 21 CH1 1 CHOL C17 4 0.000 13.0190 ; 0.000 + 22 CH1 1 CHOL C20 5 0.000 13.0190 + 23 CH3 1 CHOL C21 5 0.000 15.0350 + 24 CH2 1 CHOL C22 5 0.000 14.0270 + 25 CH2 1 CHOL C23 5 0.000 14.0270 + 26 CH2 1 CHOL C24 5 0.000 14.0270 + 27 CH1 1 CHOL C25 5 0.000 13.0190 + 28 CH3 1 CHOL C26 5 0.000 15.0350 + 29 CH3 1 CHOL C27 5 0.000 15.0350 ; 0.000 +; total charge of the molecule: 0.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.1530 7.1500e+06 + 1 12 2 0.1530 7.1500e+06 + 2 3 2 0.1530 7.1500e+06 + 3 4 2 0.1430 8.1800e+06 + 3 6 2 0.1530 7.1500e+06 + 4 5 2 0.1000 1.5700e+07 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1330 1.1800e+07 + 7 12 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 10 15 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 11 14 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 14 16 2 0.1530 7.1500e+06 + 15 17 2 0.1530 7.1500e+06 + 15 19 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 17 21 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 22 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 29 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 4 1 + 1 6 1 + 1 8 1 + 1 10 1 + 1 14 1 + 2 5 1 + 2 7 1 + 2 11 1 + 2 13 1 + 3 8 1 + 3 12 1 + 4 7 1 + 5 6 1 + 6 11 1 + 6 13 1 + 7 10 1 + 7 14 1 + 8 11 1 + 8 13 1 + 8 15 1 + 9 14 1 + 9 17 1 + 9 19 1 + 10 13 1 + 10 16 1 + 10 18 1 + 10 20 1 + 10 21 1 + 11 17 1 + 11 19 1 + 12 15 1 + 12 16 1 + 13 14 1 + 14 15 1 + 14 18 1 + 14 21 1 + 15 22 1 + 16 19 1 + 16 20 1 + 16 22 1 + 17 23 1 + 17 24 1 + 18 19 1 + 18 20 1 + 18 22 1 + 19 22 1 + 20 23 1 + 20 24 1 + 21 25 1 + 22 26 1 + 23 25 1 + 24 27 1 + 25 28 1 + 25 29 1 +[ angles ] +; ai aj ak funct angle fc + 2 1 12 2 111.00 530.00 + 1 2 3 2 111.00 530.00 + 2 3 4 2 111.00 530.00 + 2 3 6 2 111.00 530.00 + 4 3 6 2 111.00 530.00 + 3 4 5 2 109.50 450.00 + 3 6 7 2 111.00 530.00 + 6 7 8 2 120.00 560.00 + 6 7 12 2 120.00 560.00 + 8 7 12 2 120.00 560.00 + 7 8 9 2 120.00 560.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 9 10 15 2 111.00 530.00 + 11 10 15 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 10 11 14 2 111.00 530.00 + 12 11 14 2 111.00 530.00 + 1 12 7 2 111.00 530.00 + 1 12 11 2 111.00 530.00 + 1 12 13 2 111.00 530.00 + 7 12 11 2 111.00 530.00 + 7 12 13 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 11 14 16 2 111.00 530.00 + 10 15 17 2 111.00 530.00 + 10 15 19 2 116.00 465.00 + 17 15 19 2 103.00 420.00 + 14 16 17 2 111.00 530.00 + 15 17 16 2 111.00 530.00 + 15 17 18 2 111.00 530.00 + 15 17 21 2 103.00 420.00 + 16 17 18 2 111.00 530.00 + 16 17 21 2 116.00 465.00 + 18 17 21 2 111.00 530.00 + 15 19 20 2 103.00 420.00 + 19 20 21 2 108.00 465.00 + 17 21 20 2 103.00 420.00 + 17 21 22 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 21 22 24 2 111.00 530.00 + 23 22 24 2 111.00 530.00 + 22 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 26 27 29 2 111.00 530.00 + 28 27 29 2 111.00 530.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc + 12 7 8 9 2 0.00 167.36 + 7 6 8 12 2 0.00 167.36 + 3 2 4 6 2 35.26 334.72 + 10 9 11 15 2 35.26 334.72 + 11 12 10 14 2 35.26 334.72 + 15 17 10 19 2 35.26 334.72 + 21 17 20 22 2 35.26 334.72 + 22 21 23 24 2 35.26 334.72 + 27 26 28 29 2 35.26 334.72 +[ dihedrals ] +; ai aj ak al funct ph0 cp mult + 12 1 2 3 1 0.00 5.92 3 + 2 1 12 7 1 0.00 5.92 3 + 1 2 3 6 1 0.00 5.92 3 + 2 3 4 5 1 0.00 1.26 3 + 2 3 6 7 1 0.00 5.92 3 + 3 6 7 12 1 0.00 1.00 6 + 6 7 12 1 1 0.00 1.00 6 + 7 8 9 10 1 0.00 1.00 6 + 8 9 10 11 1 0.00 5.92 3 + 9 10 11 12 1 0.00 5.92 3 + 9 10 15 17 1 0.00 5.92 3 + 10 11 12 7 1 0.00 5.92 3 + 10 11 14 16 1 0.00 5.92 3 + 11 14 16 17 1 0.00 5.92 3 + 10 15 17 16 1 0.00 5.92 3 + 17 15 19 20 1 0.00 5.92 3 + 14 16 17 15 1 0.00 5.92 3 + 15 17 21 20 1 0.00 5.92 3 + 15 19 20 21 1 0.00 5.92 3 + 19 20 21 17 1 0.00 5.92 3 + 17 21 22 24 1 0.00 5.92 3 + 21 22 24 25 1 0.00 5.92 3 + 22 24 25 26 1 0.00 5.92 3 + 24 25 26 27 1 0.00 5.92 3 + 25 26 27 28 1 0.00 5.92 3 +[ exclusions ] +; ai aj funct ; GROMOS 1-4 exclusions + 6 9 + 9 12 + +; +; GROMOS-CKP L-POPS. Thomas Piggot 2011 +; +[ moleculetype ] +; Name nrexcl +POPS 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 OM 1 POPS O1 1 -0.635 15.9994 ; qtot -0.635 + 2 OM 1 POPS O2 1 -0.635 15.9994 ; qtot -1.27 + 3 C 1 POPS C3 1 0.27 12.011 ; qtot -1 + 4 CH1 1 POPS C4 2 0.3 13.019 ; qtot -0.7 + 5 NL 1 POPS N5 2 -0.5 14.0067 ; qtot -1.2 + 6 H 1 POPS HN1 2 0.4 1.008 ; qtot -0.8 + 7 H 1 POPS HN2 2 0.4 1.008 ; qtot -0.4 + 8 H 1 POPS HN3 2 0.4 1.008 ; qtot 0 + 9 CH2 1 POPS C6 3 0.4 14.027 ; qtot 0.4 + 10 OA 1 POPS O7 3 -0.8 15.9994 ; qtot -0.4 + 11 P 1 POPS P8 3 1.7 30.9738 ; qtot 1.3 + 12 OM 1 POPS O9 3 -0.8 15.9994 ; qtot 0.5 + 13 OM 1 POPS O10 3 -0.8 15.9994 ; qtot -0.3 + 14 OA 1 POPS O11 3 -0.7 15.9994 ; qtot -1 + 15 CH2 1 POPS C12 4 0.4 14.027 ; qtot -0.6 + 16 CH1 1 POPS C13 4 0.3 13.019 ; qtot -0.3 + 17 OE 1 POPS O14 4 -0.7 15.9994 ; qtot -1 + 18 CH0 1 POPS C15 4 0.7 12.011 ; qtot -0.3 + 19 O 1 POPS O16 4 -0.7 15.9994 ; qtot -1 + 20 CH2 1 POPS C17 5 0 14.027 ; qtot -1 + 21 CH2 1 POPS C18 5 0 14.027 ; qtot -1 + 22 CH2 1 POPS C19 6 0 14.027 ; qtot -1 + 23 CH2 1 POPS C20 6 0 14.027 ; qtot -1 + 24 CH2 1 POPS C21 7 0 14.027 ; qtot -1 + 25 CH2 1 POPS C22 7 0 14.027 ; qtot -1 + 26 CH2 1 POPS C23 8 0 14.027 ; qtot -1 + 27 CR1 1 POPS C24 8 0 13.019 ; qtot -1 + 28 CR1 1 POPS C25 9 0 13.019 ; qtot -1 + 29 CH2 1 POPS C26 9 0 14.027 ; qtot -1 + 30 CH2 1 POPS C27 10 0 14.027 ; qtot -1 + 31 CH2 1 POPS C28 10 0 14.027 ; qtot -1 + 32 CH2 1 POPS C29 11 0 14.027 ; qtot -1 + 33 CH2 1 POPS C30 11 0 14.027 ; qtot -1 + 34 CH2 1 POPS C31 12 0 14.027 ; qtot -1 + 35 CH2 1 POPS CA1 12 0 14.027 ; qtot -1 + 36 CH3 1 POPS CA2 13 0 15.035 ; qtot -1 + 37 CH2 1 POPS C32 14 0.5 14.027 ; qtot -0.5 + 38 OE 1 POPS O33 14 -0.7 15.9994 ; qtot -1.2 + 39 CH0 1 POPS C34 14 0.8 12.011 ; qtot -0.4 + 40 O 1 POPS O35 14 -0.6 15.9994 ; qtot -1 + 41 CH2 1 POPS C36 15 0 14.027 ; qtot -1 + 42 CH2 1 POPS C37 15 0 14.027 ; qtot -1 + 43 CH2 1 POPS C38 16 0 14.027 ; qtot -1 + 44 CH2 1 POPS C39 16 0 14.027 ; qtot -1 + 45 CH2 1 POPS C40 17 0 14.027 ; qtot -1 + 46 CH2 1 POPS C41 17 0 14.027 ; qtot -1 + 47 CH2 1 POPS C42 18 0 14.027 ; qtot -1 + 48 CH2 1 POPS C43 18 0 14.027 ; qtot -1 + 49 CH2 1 POPS C44 19 0 14.027 ; qtot -1 + 50 CH2 1 POPS C45 19 0 14.027 ; qtot -1 + 51 CH2 1 POPS C46 20 0 14.027 ; qtot -1 + 52 CH2 1 POPS C47 20 0 14.027 ; qtot -1 + 53 CH2 1 POPS C48 21 0 14.027 ; qtot -1 + 54 CH2 1 POPS C49 21 0 14.027 ; qtot -1 + 55 CH3 1 POPS C50 22 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 3 2 0.1250 1.3400e+07 + 2 3 2 0.1250 1.3400e+07 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1470 8.7100e+06 + 4 9 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.8700e+07 + 5 7 2 0.1000 1.8700e+07 + 5 8 2 0.1000 1.8700e+07 + 9 10 2 0.1430 8.1800e+06 + 10 11 2 0.1610 4.8400e+06 + 11 12 2 0.1480 8.6000e+06 + 11 13 2 0.1480 8.6000e+06 + 11 14 2 0.1610 4.8400e+06 + 14 15 2 0.1430 8.1800e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1430 8.1800e+06 + 16 37 2 0.1530 7.1500e+06 + 17 18 2 0.1330 1.1800e+07 + 18 19 2 0.1230 1.6600e+07 + 18 20 2 0.1480 7.6400e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1330 1.1800e+07 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 37 38 2 0.1430 8.1800e+06 + 38 39 2 0.1330 1.1800e+07 + 39 40 2 0.1230 1.6600e+07 + 39 41 2 0.1480 7.6400e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + 54 55 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 5 1 + 1 9 1 + 2 5 1 + 2 9 1 + 3 10 1 + 4 11 1 + 5 10 1 + 9 12 1 + 9 13 1 + 9 14 1 + 10 15 1 + 11 16 1 + 12 15 1 + 13 15 1 + 14 17 1 + 14 37 1 + 15 18 1 + 15 38 1 + 16 19 1 + 16 20 1 + 16 39 1 + 17 21 1 + 17 38 1 + 18 22 1 + 18 37 1 + 19 21 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 37 40 1 + 37 41 1 + 38 42 1 + 39 43 1 + 40 42 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + 52 55 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 3 2 2 126.00 770.00 + 1 3 4 2 117.00 635.00 + 2 3 4 2 117.00 635.00 + 3 4 5 2 109.50 520.00 + 3 4 9 2 109.50 520.00 + 5 4 9 2 109.50 520.00 + 4 5 6 2 109.50 425.00 + 4 5 7 2 109.50 425.00 + 4 5 8 2 109.50 425.00 + 6 5 7 2 109.50 380.00 + 6 5 8 2 109.50 380.00 + 7 5 8 2 109.50 380.00 + 4 9 10 2 109.50 520.00 + 9 10 11 2 120.00 530.00 + 10 11 12 2 109.60 450.00 + 10 11 13 2 109.60 450.00 + 10 11 14 2 103.00 420.00 + 12 11 13 2 120.00 780.00 + 12 11 14 2 109.60 450.00 + 13 11 14 2 109.60 450.00 + 11 14 15 2 120.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 109.50 520.00 + 15 16 37 2 109.50 520.00 + 17 16 37 2 109.50 520.00 + 16 17 18 2 117.00 635.00 + 17 18 19 2 122.00 700.00 + 17 18 20 2 113.00 545.00 + 19 18 20 2 125.00 750.00 + 18 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 120.00 560.00 + 27 28 29 2 120.00 560.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 16 37 38 2 111.00 530.00 + 37 38 39 2 117.00 635.00 + 38 39 40 2 122.00 700.00 + 38 39 41 2 113.00 545.00 + 40 39 41 2 125.00 750.00 + 39 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + 53 54 55 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 2 3 4 5 1 0.000 1.0 6 + 3 4 5 6 1 0.000 3.77 3 + 5 4 9 10 1 0.000 5.92 3 + 4 9 10 11 1 0.000 3.77 3 + 9 10 11 14 1 0.000 5.09 2 + 9 10 11 14 1 0.000 3.19 3 + 10 11 14 15 1 0.000 5.09 2 + 10 11 14 15 1 0.000 3.19 3 + 11 14 15 16 1 0.000 3.77 3 + 14 15 16 37 1 0.000 5.92 3 + 15 16 17 18 1 0.000 3.77 3 + 15 16 37 38 1 0.000 5.92 3 + 16 17 18 20 1 180.000 24.0 2 + 17 18 20 21 1 0.000 1.0 6 + 18 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 1.0 6 + 27 28 29 30 1 0.000 1.0 6 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 32 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 16 37 38 39 1 0.000 3.77 3 + 37 38 39 41 1 180.000 24.0 2 + 38 39 41 42 1 0.000 1.0 6 + 39 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + 51 52 53 54 1 0.000 5.92 3 + 52 53 54 55 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 1 2 4 3 2 0.0 167.42309 + 4 5 3 9 2 35.26439 334.84617 ; L + 15 37 17 16 2 35.26439 334.84617 + 18 17 20 19 2 0.0 167.42309 + 26 27 28 29 2 0.0 167.42309 + 39 38 41 40 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +POPA 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPA rtp POPA q 0.0 + 1 OM 1 POPA O7 2 -1.001 15.9994 ; qtot 0.6 + 2 P 1 POPA P1 2 1.596 30.9738 ; qtot 2.3 + 3 OM 1 POPA O9 2 -1.001 15.9994 ; qtot 1.5 + 4 OM 1 POPA O10 2 -1.001 15.9994 ; qtot 0.7 + 5 OA 1 POPA O11 2 -0.823 15.9994 ; qtot 0 + 6 CH2 1 POPA C12 3 0.53 14.027 ; qtot 0.4 + 7 CH1 1 POPA C13 3 0.4 13.019 ; qtot 0.7 + 8 OE 1 POPA O14 3 -0.7 15.9994 ; qtot 0 + 9 CH0 1 POPA C15 3 0.7 12.011 ; qtot 0.7 + 10 O 1 POPA O16 3 -0.7 15.9994 ; qtot 0 + 11 CH2 1 POPA C17 4 0 14.027 ; qtot 0 + 12 CH2 1 POPA C18 4 0 14.027 ; qtot 0 + 13 CH2 1 POPA C19 5 0 14.027 ; qtot 0 + 14 CH2 1 POPA C20 5 0 14.027 ; qtot 0 + 15 CH2 1 POPA C21 6 0 14.027 ; qtot 0 + 16 CH2 1 POPA C22 6 0 14.027 ; qtot 0 + 17 CH2 1 POPA C23 7 0 14.027 ; qtot 0 + 18 CR1 1 POPA C24 7 0 13.019 ; qtot 0 ; double bond + 19 CR1 1 POPA C25 8 0 13.019 ; qtot 0 ; double bond + 20 CH2 1 POPA C26 8 0 14.027 ; qtot 0 + 21 CH2 1 POPA C27 9 0 14.027 ; qtot 0 + 22 CH2 1 POPA C28 9 0 14.027 ; qtot 0 + 23 CH2 1 POPA C29 10 0 14.027 ; qtot 0 + 24 CH2 1 POPA C30 10 0 14.027 ; qtot 0 + 25 CH2 1 POPA C31 11 0 14.027 ; qtot 0 + 26 CH2 1 POPA CA1 11 0 14.027 ; qtot 0 + 27 CH3 1 POPA CA2 12 0 15.035 ; qtot 0 + 28 CH2 1 POPA C32 13 0.5 14.027 ; qtot 0.5 + 29 OE 1 POPA O33 13 -0.7 15.9994 ; qtot -0.2 + 30 CH0 1 POPA C34 13 0.8 12.011 ; qtot 0.6 + 31 O 1 POPA O35 13 -0.6 15.9994 ; qtot 0 + 32 CH2 1 POPA C36 14 0 14.027 ; qtot 0 + 33 CH2 1 POPA C37 14 0 14.027 ; qtot 0 + 34 CH2 1 POPA C38 15 0 14.027 ; qtot 0 + 35 CH2 1 POPA C39 15 0 14.027 ; qtot 0 + 36 CH2 1 POPA C40 16 0 14.027 ; qtot 0 + 37 CH2 1 POPA C41 16 0 14.027 ; qtot 0 + 38 CH2 1 POPA C42 17 0 14.027 ; qtot 0 + 39 CH2 1 POPA C43 17 0 14.027 ; qtot 0 + 40 CH2 1 POPA C44 18 0 14.027 ; qtot 0 + 41 CH2 1 POPA C45 18 0 14.027 ; qtot 0 + 42 CH2 1 POPA C46 19 0 14.027 ; qtot 0 + 43 CH2 1 POPA C47 19 0 14.027 ; qtot 0 + 44 CH2 1 POPA C48 20 0 14.027 ; qtot 0 + 45 CH2 1 POPA C49 20 0 14.027 ; qtot 0 + 46 CH3 1 POPA C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1480 8.6000e+06 + 2 3 2 0.1480 8.6000e+06 + 2 4 2 0.1480 8.6000e+06 + 2 5 2 0.1610 4.8400e+06 + 5 6 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1430 8.1800e+06 + 7 28 2 0.1530 7.1500e+06 + 8 9 2 0.1330 1.1800e+07 + 9 10 2 0.1230 1.6600e+07 + 9 11 2 0.1480 7.6400e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1330 1.1800e+07 ; double bond + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 28 29 2 0.1430 8.1800e+06 + 29 30 2 0.1330 1.1800e+07 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1480 7.6400e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 7 1 + 3 6 1 + 4 6 1 + 5 8 1 + 5 28 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 11 1 + 7 30 1 + 8 12 1 + 8 29 1 + 9 13 1 + 9 28 1 + 10 12 1 + 11 14 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 +; +; No pair around double bond +; +; 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 28 31 1 + 28 32 1 + 29 33 1 + 30 34 1 + 31 33 1 + 32 35 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 120.00 1338.88 + 1 2 4 2 120.00 1338.88 + 1 2 5 2 109.60 932.53 + 3 2 4 2 120.00 1338.88 + 3 2 5 2 109.60 932.53 + 4 2 5 2 109.60 932.53 + 2 5 6 2 120.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 109.50 520.00 + 6 7 28 2 109.50 520.00 + 8 7 28 2 109.50 520.00 + 7 8 9 2 117.00 635.00 + 8 9 10 2 122.00 700.00 + 8 9 11 2 113.00 545.00 + 10 9 11 2 125.00 750.00 + 9 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 120.00 560.00 ; double bond + 18 19 20 2 120.00 560.00 ; double bond + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 7 28 29 2 111.00 530.00 + 28 29 30 2 117.00 635.00 + 29 30 31 2 122.00 700.00 + 29 30 32 2 113.00 545.00 + 31 30 32 2 125.00 750.00 + 30 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 5 6 1 0.000 1.05 3 + 2 5 6 7 1 0.000 3.77 3 + 5 6 7 28 1 0.000 5.92 3 + 6 7 8 9 1 0.000 3.77 3 + 6 7 28 29 1 0.000 5.92 3 + 7 8 9 11 1 180.000 24.0 2 + 8 9 11 12 1 0.000 1.0 6 + 9 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 5.92 3 + 14 15 16 17 1 0.000 5.92 3 + 15 16 17 18 1 0.000 5.92 3 + 16 17 18 19 1 0.000 1.0 6 + 18 19 20 21 1 0.000 1.0 6 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 7 28 29 30 1 0.000 3.77 3 + 28 29 30 32 1 180.000 24.0 2 + 29 30 32 33 1 0.000 1.0 6 + 30 32 33 34 1 0.000 5.92 3 + 32 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 6 28 8 7 2 35.26439 334.84617 + 9 8 11 10 2 0.0 167.42309 + 17 18 19 20 2 0.0 167.42309 ; double bond + 30 29 32 31 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +DAG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DAG rtp DAG q 0.0 + 1 H 1 DAG H1A 1 0.4 1.000 ; qtot 0.4 + 2 OA 1 DAG O11 1 -0.63 15.9994 ; qtot -0.23 + 3 CH2 1 DAG C12 1 0.4 14.027 ; qtot 0.17 + 4 CH1 1 DAG C13 2 0.33 13.019 ; qtot 0.5 + 5 OE 1 DAG O14 2 -0.6 15.9994 ; qtot -0.1 + 6 CH0 1 DAG C15 2 0.7 12.011 ; qtot 0.6 + 7 O 1 DAG O16 2 -0.6 15.9994 ; qtot 0 + 8 CH2 1 DAG C17 4 0 14.027 ; qtot 0 + 9 CH2 1 DAG C18 4 0 14.027 ; qtot 0 + 10 CH2 1 DAG C19 5 0 14.027 ; qtot 0 + 11 CH2 1 DAG C20 5 0 14.027 ; qtot 0 + 12 CH2 1 DAG C21 6 0 14.027 ; qtot 0 + 13 CH2 1 DAG C22 6 0 14.027 ; qtot 0 + 14 CH2 1 DAG C23 7 0 14.027 ; qtot 0 + 15 CR1 1 DAG C24 7 0 13.019 ; qtot 0 ; double bond + 16 CR1 1 DAG C25 8 0 13.019 ; qtot 0 ; double bond + 17 CH2 1 DAG C26 8 0 14.027 ; qtot 0 + 18 CH2 1 DAG C27 9 0 14.027 ; qtot 0 + 19 CH2 1 DAG C28 9 0 14.027 ; qtot 0 + 20 CH2 1 DAG C29 10 0 14.027 ; qtot 0 + 21 CH2 1 DAG C30 10 0 14.027 ; qtot 0 + 22 CH2 1 DAG C31 11 0 14.027 ; qtot 0 + 23 CH2 1 DAG CA1 11 0 14.027 ; qtot 0 + 24 CH3 1 DAG CA2 12 0 15.035 ; qtot 0 + 25 CH2 1 DAG C32 13 0.5 14.027 ; qtot 0.5 + 26 OE 1 DAG O33 13 -0.7 15.9994 ; qtot -0.2 + 27 CH0 1 DAG C34 13 0.8 12.011 ; qtot 0.6 + 28 O 1 DAG O35 13 -0.6 15.9994 ; qtot 0 + 29 CH2 1 DAG C36 14 0 14.027 ; qtot 0 + 30 CH2 1 DAG C37 14 0 14.027 ; qtot 0 + 31 CH2 1 DAG C38 15 0 14.027 ; qtot 0 + 32 CH2 1 DAG C39 15 0 14.027 ; qtot 0 + 33 CH2 1 DAG C40 16 0 14.027 ; qtot 0 + 34 CH2 1 DAG C41 16 0 14.027 ; qtot 0 + 35 CH2 1 DAG C42 17 0 14.027 ; qtot 0 + 36 CH2 1 DAG C43 17 0 14.027 ; qtot 0 + 37 CH2 1 DAG C44 18 0 14.027 ; qtot 0 + 38 CH2 1 DAG C45 18 0 14.027 ; qtot 0 + 39 CH2 1 DAG C46 19 0 14.027 ; qtot 0 + 40 CH2 1 DAG C47 19 0 14.027 ; qtot 0 + 41 CH2 1 DAG C48 20 0 14.027 ; qtot 0 + 42 CH2 1 DAG C49 20 0 14.027 ; qtot 0 + 43 CH3 1 DAG C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 25 2 0.1530 7.1500e+06 + 5 6 2 0.1330 1.1800e+07 + 6 7 2 0.1230 1.6600e+07 + 6 8 2 0.1480 7.6400e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 ; double bond + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 25 26 2 0.1430 8.1800e+06 + 26 27 2 0.1330 1.1800e+07 + 27 28 2 0.1230 1.6600e+07 + 27 29 2 0.1480 7.6400e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + + 1 3 1 + 2 5 1 + 2 25 1 + 3 6 1 + 3 26 1 + 4 7 1 + 4 8 1 + 4 27 1 + 5 9 1 + 5 26 1 + 6 10 1 + 6 25 1 + 7 9 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 16 1 +; +; No pair around double bond +; +; 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 25 28 1 + 25 29 1 + 26 30 1 + 27 31 1 + 28 30 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + + 1 2 3 2 109.50 450.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 109.50 520.00 + 3 4 25 2 109.50 520.00 + 5 4 25 2 109.50 520.00 + 4 5 6 2 117.00 635.00 + 5 6 7 2 122.00 700.00 + 5 6 8 2 113.00 545.00 + 7 6 8 2 125.00 750.00 + 6 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 120.00 560.00 ; double bond + 15 16 17 2 120.00 560.00 ; double bond + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 4 25 26 2 111.00 530.00 + 25 26 27 2 117.00 635.00 + 26 27 28 2 122.00 700.00 + 26 27 29 2 113.00 545.00 + 28 27 29 2 125.00 750.00 + 27 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 25 1 0.000 5.92 3 + 3 4 5 6 1 0.000 3.77 3 + 3 4 25 26 1 0.000 5.92 3 + 4 5 6 8 1 180.000 24.0 2 + 5 6 8 9 1 0.000 1.0 6 + 6 8 9 10 1 0.000 5.92 3 + 8 9 10 11 1 0.000 5.92 3 + 9 10 11 12 1 0.000 5.92 3 + 10 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 1.0 6 + 15 16 17 18 1 0.000 1.0 6 + 16 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 4 25 26 27 1 0.000 3.77 3 + 25 26 27 29 1 180.000 24.0 2 + 26 27 29 30 1 0.000 1.0 6 + 27 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 32 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 25 5 4 2 35.26439 334.84617 + 6 5 8 7 2 0.0 167.42309 + 14 15 16 17 2 0.0 167.42309 ; double bond + 27 26 29 28 2 0.0 167.42309 + +; +; GROMOS-CKP POPI(4,5)P (1-palmitoyl, 2-oleoyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)). Thomas Piggot 2012 +; +; If you use this lipid topology please cite the following paper for the headgroup (I3P) parameters: +; +; Stability and Membrane Orientation of the Fukutin Transmembrane Domain: A Combined Multiscale Molecular Dynamics and Circular Dichroism Study +; http://pubs.acs.org/doi/abs/10.1021/bi101743w +; +; and for the rest of the lipid parameters: +; +; Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study +; http://pubs.acs.org/doi/abs/10.1021/ct3003157 +; +[ moleculetype ] +; Name nrexcl +PIP2 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PIP2 rtp PIP2 q -5.0 + 1 CH1_ 1 PIP2 C1 1 0.232 13.019 ; qtot 0.232 + 2 OA_ 1 PIP2 OP11 1 -0.632 15.9994 ; qtot -0.4 + 3 P_ 1 PIP2 P1 1 1.7 30.9738 ; qtot 1.3 + 4 OM_ 1 PIP2 OP12 1 -0.8 15.9994 ; qtot 0.5 + 5 OM_ 1 PIP2 OP13 1 -0.8 15.9994 ; qtot -0.3 + 6 OA_ 1 PIP2 OP14 1 -0.7 15.9994 ; qtot -1 + 7 CH2_ 1 PIP2 C7 2 0.4 14.027 ; qtot -0.6 + 8 CH1_ 1 PIP2 C8 2 0.3 13.019 ; qtot -0.3 + 9 OE_ 1 PIP2 O9 2 -0.7 15.9994 ; qtot -1 + 10 CH0_ 1 PIP2 C10 2 0.7 12.011 ; qtot -0.3 + 11 O_ 1 PIP2 O11 2 -0.7 15.9994 ; qtot -1 + 12 CH2_ 1 PIP2 C12 3 0 14.027 ; qtot -1 + 13 CH2_ 1 PIP2 C13 3 0 14.027 ; qtot -1 + 14 CH2_ 1 PIP2 C14 4 0 14.027 ; qtot -1 + 15 CH2_ 1 PIP2 C15 4 0 14.027 ; qtot -1 + 16 CH2_ 1 PIP2 C16 5 0 14.027 ; qtot -1 + 17 CH2_ 1 PIP2 C17 5 0 14.027 ; qtot -1 + 18 CH2_ 1 PIP2 C18 6 0 14.027 ; qtot -1 + 19 CH2_ 1 PIP2 C19 6 0 14.027 ; qtot -1 + 20 CH2_ 1 PIP2 C20 7 0 14.027 ; qtot -1 + 21 CH2_ 1 PIP2 C21 7 0 14.027 ; qtot -1 + 22 CH2_ 1 PIP2 C22 8 0 14.027 ; qtot -1 + 23 CH2_ 1 PIP2 C23 8 0 14.027 ; qtot -1 + 24 CH2_ 1 PIP2 C24 9 0 14.027 ; qtot -1 + 25 CH2_ 1 PIP2 C25 9 0 14.027 ; qtot -1 + 26 CH2_ 1 PIP2 C26 10 0 14.027 ; qtot -1 + 27 CH2_ 1 PIP2 CA1 10 0 14.027 ; qtot -1 + 28 CH3_ 1 PIP2 CA2 11 0 15.035 ; qtot -1 + 29 CH2_ 1 PIP2 C27 12 0.5 14.027 ; qtot -0.5 + 30 OE_ 1 PIP2 O28 12 -0.7 15.9994 ; qtot -1.2 + 31 CH0_ 1 PIP2 C29 12 0.8 12.011 ; qtot -0.4 + 32 O_ 1 PIP2 O30 12 -0.6 15.9994 ; qtot -1 + 33 CH2_ 1 PIP2 C31 13 0 14.027 ; qtot -1 + 34 CH2_ 1 PIP2 C32 13 0 14.027 ; qtot -1 + 35 CH2_ 1 PIP2 C33 14 0 14.027 ; qtot -1 + 36 CH2_ 1 PIP2 C34 14 0 14.027 ; qtot -1 + 37 CH2_ 1 PIP2 C35 15 0 14.027 ; qtot -1 + 38 CH2_ 1 PIP2 C36 15 0 14.027 ; qtot -1 + 39 CH2_ 1 PIP2 C37 16 0 14.027 ; qtot -1 + 40 CH2_ 1 PIP2 C38 16 0 14.027 ; qtot -1 + 41 CH2_ 1 PIP2 C39 17 0 14.027 ; qtot -1 + 42 CH2_ 1 PIP2 C40 17 0 14.027 ; qtot -1 + 43 CH2_ 1 PIP2 C41 18 0 14.027 ; qtot -1 + 44 CH2_ 1 PIP2 C42 18 0 14.027 ; qtot -1 + 45 CH2_ 1 PIP2 C43 19 0 14.027 ; qtot -1 + 46 CH2_ 1 PIP2 C44 19 0 14.027 ; qtot -1 + 47 CH3_ 1 PIP2 C45 20 0 15.035 ; qtot -1 + 48 CH1_ 1 PIP2 C2 21 0.232 13.019 ; qtot -0.768 + 49 OA_ 1 PIP2 O2 21 -0.642 15.9994 ; qtot -1.41 + 50 H_ 1 PIP2 HO2 21 0.41 1.008 ; qtot -1 + 51 CH1_ 1 PIP2 C3 22 0.232 13.019 ; qtot -0.768 + 52 OA_ 1 PIP2 O3 22 -0.642 15.9994 ; qtot -1.41 + 53 H_ 1 PIP2 HO3 22 0.41 1.008 ; qtot -1 + 54 CH1_ 1 PIP2 C4 23 0.232 13.019 ; qtot -0.768 + 55 OA_ 1 PIP2 OP41 23 -0.825 15.9994 ; qtot -1.593 + 56 P_ 1 PIP2 P4 23 1.596 30.9738 ; qtot 0.003 + 57 OM_ 1 PIP2 OP42 23 -1.001 15.9994 ; qtot -0.998 + 58 OM_ 1 PIP2 OP43 23 -1.001 15.9994 ; qtot -1.999 + 59 OM_ 1 PIP2 OP44 23 -1.001 15.9994 ; qtot -3 + 60 CH1_ 1 PIP2 C5 24 0.232 13.019 ; qtot -2.768 + 61 OA_ 1 PIP2 OP51 24 -0.825 15.9994 ; qtot -3.593 + 62 P_ 1 PIP2 P5 24 1.596 30.9738 ; qtot -1.997 + 63 OM_ 1 PIP2 OP52 24 -1.001 15.9994 ; qtot -2.998 + 64 OM_ 1 PIP2 OP53 24 -1.001 15.9994 ; qtot -3.999 + 65 OM_ 1 PIP2 OP54 24 -1.001 15.9994 ; qtot -5 + 66 CH1_ 1 PIP2 C6 25 0.232 13.019 ; qtot -4.768 + 67 OA_ 1 PIP2 O6 25 -0.642 15.9994 ; qtot -5.41 + 68 H_ 1 PIP2 HO6 25 0.41 1.008 ; qtot -5 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1430 8.1800e+06 + 1 48 2 0.1520 5.4300e+06 + 1 66 2 0.1520 5.4300e+06 + 2 3 2 0.1610 4.8400e+06 + 3 4 2 0.1480 8.6000e+06 + 3 5 2 0.1480 8.6000e+06 + 3 6 2 0.1610 4.8400e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1430 8.1800e+06 + 8 29 2 0.1530 7.1500e+06 + 9 10 2 0.1330 1.1800e+07 + 10 11 2 0.1230 1.6600e+07 + 10 12 2 0.1480 7.6400e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 29 30 2 0.1430 8.1800e+06 + 30 31 2 0.1330 1.1800e+07 + 31 32 2 0.1230 1.6600e+07 + 31 33 2 0.1480 7.6400e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 48 49 2 0.1435 6.1000e+06 + 48 51 2 0.1520 5.4300e+06 + 49 50 2 0.1000 1.5700e+07 + 51 52 2 0.1435 6.1000e+06 + 51 54 2 0.1520 5.4300e+06 + 52 53 2 0.1000 1.5700e+07 + 54 55 2 0.1430 8.1800e+06 + 54 60 2 0.1520 5.4300e+06 + 55 56 2 0.1610 4.8400e+06 + 56 57 2 0.1480 8.6000e+06 + 56 58 2 0.1480 8.6000e+06 + 56 59 2 0.1480 8.6000e+06 + 60 61 2 0.1430 8.1800e+06 + 60 66 2 0.1520 5.4300e+06 + 61 62 2 0.1610 4.8400e+06 + 62 63 2 0.1480 8.6000e+06 + 62 64 2 0.1480 8.6000e+06 + 62 65 2 0.1480 8.6000e+06 + 66 67 2 0.1435 6.1000e+06 + 67 68 2 0.1000 1.5700e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 1 5 1 + 1 6 1 + 1 50 1 + 1 52 1 + 1 54 1 + 1 61 1 + 1 68 1 + 2 7 1 + 2 49 1 + 2 51 1 + 2 60 1 + 2 67 1 + 3 8 1 + 3 48 1 + 3 66 1 + 4 7 1 + 5 7 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 30 1 + 8 11 1 + 8 12 1 + 8 31 1 + 9 13 1 + 9 30 1 + 10 14 1 + 10 29 1 + 11 13 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 29 32 1 + 29 33 1 + 30 34 1 + 31 35 1 + 32 34 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 48 53 1 + 48 55 1 + 48 60 1 + 48 67 1 + 49 52 1 + 49 54 1 + 49 66 1 + 50 51 1 + 51 56 1 + 51 61 1 + 51 66 1 + 52 55 1 + 52 60 1 + 53 54 1 + 54 57 1 + 54 58 1 + 54 59 1 + 54 62 1 + 54 67 1 + 55 61 1 + 55 66 1 + 56 60 1 + 60 63 1 + 60 64 1 + 60 65 1 + 60 68 1 + 61 67 1 + 62 66 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 48 2 109.50 320.00 + 2 1 66 2 109.50 320.00 + 48 1 66 2 109.50 285.00 + 1 2 3 2 120.00 530.00 + 2 3 4 2 109.60 450.00 + 2 3 5 2 109.60 450.00 + 2 3 6 2 103.00 420.00 + 4 3 5 2 120.00 780.00 + 4 3 6 2 109.60 450.00 + 5 3 6 2 109.60 450.00 + 3 6 7 2 120.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 109.50 520.00 + 7 8 29 2 109.50 520.00 + 9 8 29 2 109.50 520.00 + 8 9 10 2 117.00 635.00 + 9 10 11 2 122.00 700.00 + 9 10 12 2 113.00 545.00 + 11 10 12 2 125.00 750.00 + 10 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 8 29 30 2 111.00 530.00 + 29 30 31 2 117.00 635.00 + 30 31 32 2 122.00 700.00 + 30 31 33 2 113.00 545.00 + 32 31 33 2 125.00 750.00 + 31 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 1 48 49 2 109.50 320.00 + 1 48 51 2 109.50 285.00 + 49 48 51 2 109.50 320.00 + 48 49 50 2 109.50 450.00 + 48 51 52 2 109.50 320.00 + 48 51 54 2 109.50 285.00 + 52 51 54 2 109.50 320.00 + 51 52 53 2 109.50 450.00 + 51 54 55 2 109.50 320.00 + 51 54 60 2 109.50 285.00 + 55 54 60 2 109.50 320.00 + 54 55 56 2 120.00 530.00 + 55 56 57 2 109.60 932.53 + 55 56 58 2 109.60 932.53 + 55 56 59 2 109.60 932.53 + 57 56 58 2 120.00 1338.88 + 57 56 59 2 120.00 1338.88 + 58 56 59 2 120.00 1338.88 + 54 60 61 2 109.50 320.00 + 54 60 66 2 109.50 285.00 + 61 60 66 2 109.50 320.00 + 60 61 62 2 120.00 530.00 + 61 62 63 2 109.60 932.53 + 61 62 64 2 109.60 932.53 + 61 62 65 2 109.60 932.53 + 63 62 64 2 120.00 1338.88 + 63 62 65 2 120.00 1338.88 + 64 62 65 2 120.00 1338.88 + 1 66 60 2 109.50 285.00 + 1 66 67 2 109.50 320.00 + 60 66 67 2 109.50 320.00 + 66 67 68 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 66 1 2 3 1 0.000 3.90 3 + 2 1 48 49 1 0.000 2.09 2 + 2 1 48 51 1 0.000 0.418 2 + 66 1 48 49 1 0.000 0.418 2 + 66 1 48 51 1 0.000 5.92 3 + 2 1 66 60 1 0.000 0.418 2 + 48 1 66 60 1 0.000 5.92 3 + 48 1 66 67 1 0.000 0.418 2 + 1 2 3 6 1 0.000 5.09 2 + 1 2 3 6 1 0.000 3.19 3 + 2 3 6 7 1 0.000 5.09 2 + 2 3 6 7 1 0.000 3.19 3 + 3 6 7 8 1 0.000 3.77 3 + 6 7 8 29 1 0.000 5.92 3 + 7 8 9 10 1 0.000 3.77 3 + 7 8 29 30 1 0.000 5.92 3 + 8 9 10 12 1 180.000 24.0 2 + 9 10 12 13 1 0.000 1.0 6 + 10 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 5.92 3 + 14 15 16 17 1 0.000 5.92 3 + 15 16 17 18 1 0.000 5.92 3 + 16 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 8 29 30 31 1 0.000 3.77 3 + 29 30 31 33 1 180.000 24.0 2 + 30 31 33 34 1 0.000 1.0 6 + 31 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 1 48 49 50 1 0.000 3.90 3 + 1 48 51 52 1 0.000 0.418 2 + 1 48 51 54 1 0.000 5.92 3 + 49 48 51 52 1 0.000 2.09 2 + 49 48 51 54 1 0.000 0.418 2 + 48 51 52 53 1 0.000 3.90 3 + 48 51 54 55 1 0.000 0.418 2 + 48 51 54 60 1 0.000 5.92 3 + 52 51 54 60 1 0.000 0.418 2 + 51 54 55 56 1 0.000 3.90 3 + 51 54 60 61 1 0.000 0.418 2 + 51 54 60 66 1 0.000 5.92 3 + 55 54 60 61 1 0.000 2.09 2 + 55 54 60 66 1 0.000 0.418 2 + 54 55 56 57 1 0.000 1.05 3 + 54 60 61 62 1 0.000 3.90 3 + 54 60 66 1 1 0.000 5.92 3 + 54 60 66 67 1 0.000 0.418 2 + 61 60 66 1 1 0.000 0.418 2 + 61 60 66 67 1 0.000 2.09 2 + 60 61 62 63 1 0.000 1.05 3 + 60 66 67 68 1 0.000 3.90 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 1 66 2 48 2 35.26439 334.84617 + 1 60 67 66 2 35.26439 334.84617 + 7 29 9 8 2 35.26439 334.84617 + 10 9 12 11 2 0.0 167.42309 + 31 30 33 32 2 0.0 167.42309 + 48 1 49 51 2 35.26439 334.84617 + 51 48 52 54 2 35.26439 334.84617 + 54 55 51 60 2 35.26439 334.84617 + 60 54 61 66 2 35.26439 334.84617 + +[ moleculetype ] +; Name nrexcl +SDS 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH2 1 SDS CAC 1 0.071 14.0270 + 2 CH3 1 SDS CAB 1 -0.071 15.0350 ; 0.000 + 3 CH2 1 SDS CAD 2 0.000 14.0270 ; 0.000 + 4 CH2 1 SDS CAE 3 0.000 14.0270 ; 0.000 + 5 CH2 1 SDS CAF 4 0.000 14.0270 ; 0.000 + 6 CH2 1 SDS CAG 5 0.000 14.0270 ; 0.000 + 7 CH2 1 SDS CAH 6 0.000 14.0270 ; 0.000 + 8 CH2 1 SDS CAI 7 0.000 14.0270 ; 0.000 + 9 CH2 1 SDS CAJ 8 0.000 14.0270 ; 0.000 + 10 CH2 1 SDS CAK 9 0.000 14.0270 ; 0.000 + 11 CH2 1 SDS CAL 10 0.000 14.0270 ; 0.000 + 12 CH2 1 SDS CAM 11 0.262 14.0270 + 13 OA 1 SDS OAN 11 -0.445 15.9994 + 14 SDmso 1 SDS SAO 11 0.950 32.0600 + 15 OM 1 SDS OAP 11 -0.589 15.9994 + 16 OM 1 SDS OAA 11 -0.589 15.9994 + 17 OM 1 SDS OAQ 11 -0.589 15.9994 ; -1.000 +; total charge of the molecule: -1.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.1530 7.1500e+06 + 1 3 2 0.1530 7.1500e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1530 7.1500e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1520 5.4300e+06 + 12 13 2 0.1435 6.1000e+06 + 13 14 2 0.1640 3.3800e+06 + 14 15 2 0.1500 8.3700e+06 + 14 16 2 0.1500 8.3700e+06 + 14 17 2 0.1500 8.3700e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 5 1 + 2 4 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 7 10 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 12 16 1 + 12 17 1 +[ angles ] +; ai aj ak funct angle fc + 2 1 3 2 111.00 530.00 + 1 3 4 2 120.00 560.00 + 3 4 5 2 120.00 560.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 109.50 320.00 + 12 13 14 2 115.00 50.00 + 13 14 15 2 105.00 1320.00 + 13 14 16 2 105.00 1320.00 + 13 14 17 2 105.00 1320.00 + 15 14 16 2 113.00 2120.00 + 15 14 17 2 113.00 2120.00 + 16 14 17 2 113.00 2120.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc +[ dihedrals ] +; ai aj ak al funct ph0 cp mult + 2 1 3 4 1 0.00 3.77 3 + 1 3 4 5 1 0.00 3.77 3 + 3 4 5 6 1 0.00 3.77 3 + 4 5 6 7 1 0.00 3.77 3 + 5 6 7 8 1 0.00 3.77 3 + 6 7 8 9 1 0.00 3.77 3 + 7 8 9 10 1 0.00 3.77 3 + 8 9 10 11 1 0.00 3.77 3 + 9 10 11 12 1 0.00 3.77 3 + 10 11 12 13 1 0.00 3.77 3 + 11 12 13 14 1 0.00 1.26 3 + 12 13 14 15 1 0.00 1.05 3 + +; +; D-DSPG (distearoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPG rtp DSPG q -1.0 + 1 H 1 DSPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 DSPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 DSPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 DSPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 DSPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 DSPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 DSPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 DSPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 DSPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 DSPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 DSPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 DSPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 DSPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 DSPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 DSPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 DSPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 DSPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 DSPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 DSPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 DSPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 DSPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 DSPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 DSPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 DSPG C23 8 0 14.027 ; qtot -1 + 25 CH2 1 DSPG C24 8 0 14.027 ; qtot -1 + 26 CH2 1 DSPG C25 9 0 14.027 ; qtot -1 + 27 CH2 1 DSPG C26 9 0 14.027 ; qtot -1 + 28 CH2 1 DSPG C27 10 0 14.027 ; qtot -1 + 29 CH2 1 DSPG C28 10 0 14.027 ; qtot -1 + 30 CH2 1 DSPG C29 11 0 14.027 ; qtot -1 + 31 CH2 1 DSPG C30 11 0 14.027 ; qtot -1 + 32 CH2 1 DSPG C31 12 0 14.027 ; qtot -1 + 33 CH2 1 DSPG CA1 12 0 14.027 ; qtot -1 + 34 CH3 1 DSPG CA2 13 0 15.035 ; qtot -1 + 35 CH2 1 DSPG C32 14 0.5 14.027 ; qtot -0.5 + 36 OE 1 DSPG O33 14 -0.7 15.9994 ; qtot -1.2 + 37 CH0 1 DSPG C34 14 0.8 12.011 ; qtot -0.4 + 38 O 1 DSPG O35 14 -0.6 15.9994 ; qtot -1 + 39 CH2 1 DSPG C36 15 0 14.027 ; qtot -1 + 40 CH2 1 DSPG C37 15 0 14.027 ; qtot -1 + 41 CH2 1 DSPG C38 16 0 14.027 ; qtot -1 + 42 CH2 1 DSPG C39 16 0 14.027 ; qtot -1 + 43 CH2 1 DSPG C40 17 0 14.027 ; qtot -1 + 44 CH2 1 DSPG C41 17 0 14.027 ; qtot -1 + 45 CH2 1 DSPG C42 18 0 14.027 ; qtot -1 + 46 CH2 1 DSPG C43 18 0 14.027 ; qtot -1 + 47 CH2 1 DSPG C44 19 0 14.027 ; qtot -1 + 48 CH2 1 DSPG C45 19 0 14.027 ; qtot -1 + 49 CH2 1 DSPG C46 20 0 14.027 ; qtot -1 + 50 CH2 1 DSPG C47 20 0 14.027 ; qtot -1 + 51 CH2 1 DSPG C48 21 0 14.027 ; qtot -1 + 52 CH2 1 DSPG C49 21 0 14.027 ; qtot -1 + 53 CH2 1 DSPG C50 22 0 14.027 ; qtot -1 + 54 CH2 1 DSPG C51 22 0 14.027 ; qtot -1 + 55 CH3 1 DSPG C52 23 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + 54 55 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + 52 55 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + 53 54 55 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 14 35 36 37 1 0.000 3.77 3 + 35 36 37 39 1 180.000 24.0 2 + 36 37 39 40 1 0.000 1.0 6 + 37 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + 51 52 53 54 1 0.000 5.92 3 + 52 53 54 55 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DSPG + 13 35 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 37 36 39 38 2 0.0 167.42309 + +; +; DSPC (distearoyl phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPC rtp DSPC q 0.0 + 1 CH3 1 DSPC C1 1 0.4 15.035 ; qtot 0.4 + 2 CH3 1 DSPC C2 1 0.4 15.035 ; qtot 0.8 + 3 CH3 1 DSPC C3 1 0.4 15.035 ; qtot 1.2 + 4 NL 1 DSPC N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DSPC C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 DSPC C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DSPC O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 DSPC P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DSPC O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DSPC O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DSPC O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DSPC C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DSPC C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DSPC O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DSPC C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DSPC O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DSPC C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DSPC C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DSPC C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DSPC C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DSPC C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DSPC C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DSPC C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DSPC C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DSPC C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DSPC C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DSPC C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DSPC C28 9 0 14.027 ; qtot 0 + 29 CH2 1 DSPC C29 10 0 14.027 ; qtot 0 + 30 CH2 1 DSPC C30 10 0 14.027 ; qtot 0 + 31 CH2 1 DSPC C31 11 0 14.027 ; qtot 0 + 32 CH2 1 DSPC CA1 11 0 14.027 ; qtot 0 + 33 CH3 1 DSPC CA2 12 0 15.035 ; qtot 0 + 34 CH2 1 DSPC C32 13 0.5 14.027 ; qtot 0.5 + 35 OE 1 DSPC O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0 1 DSPC C34 13 0.8 12.011 ; qtot 0.6 + 37 O 1 DSPC O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2 1 DSPC C36 14 0 14.027 ; qtot 0 + 39 CH2 1 DSPC C37 14 0 14.027 ; qtot 0 + 40 CH2 1 DSPC C38 15 0 14.027 ; qtot 0 + 41 CH2 1 DSPC C39 15 0 14.027 ; qtot 0 + 42 CH2 1 DSPC C40 16 0 14.027 ; qtot 0 + 43 CH2 1 DSPC C41 16 0 14.027 ; qtot 0 + 44 CH2 1 DSPC C42 17 0 14.027 ; qtot 0 + 45 CH2 1 DSPC C43 17 0 14.027 ; qtot 0 + 46 CH2 1 DSPC C44 18 0 14.027 ; qtot 0 + 47 CH2 1 DSPC C45 18 0 14.027 ; qtot 0 + 48 CH2 1 DSPC C46 19 0 14.027 ; qtot 0 + 49 CH2 1 DSPC C47 19 0 14.027 ; qtot 0 + 50 CH2 1 DSPC C48 20 0 14.027 ; qtot 0 + 51 CH2 1 DSPC C49 20 0 14.027 ; qtot 0 + 52 CH2 1 DSPC C50 21 0 14.027 ; qtot 0 + 53 CH2 1 DSPC C51 21 0 14.027 ; qtot 0 + 54 CH3 1 DSPC C52 22 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + 51 52 53 54 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 36 35 38 37 2 0.0 167.42309 + +; +; DSPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPE and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPE rtp DSPE q 0.0 + 1 H 1 DSPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 DSPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 DSPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 DSPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DSPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 DSPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DSPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 DSPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DSPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DSPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DSPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DSPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DSPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DSPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DSPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DSPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DSPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DSPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DSPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DSPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DSPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DSPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DSPE C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DSPE C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DSPE C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DSPE C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DSPE C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DSPE C28 9 0 14.027 ; qtot 0 + 29 CH2 1 DSPE C29 10 0 14.027 ; qtot 0 + 30 CH2 1 DSPE C30 10 0 14.027 ; qtot 0 + 31 CH2 1 DSPE C31 11 0 14.027 ; qtot 0 + 32 CH2 1 DSPE CA1 11 0 14.027 ; qtot 0 + 33 CH3 1 DSPE CA2 12 0 15.035 ; qtot 0 + 34 CH2 1 DSPE C32 13 0.5 14.027 ; qtot 0.5 + 35 OE 1 DSPE O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0 1 DSPE C34 13 0.8 12.011 ; qtot 0.6 + 37 O 1 DSPE O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2 1 DSPE C36 14 0 14.027 ; qtot 0 + 39 CH2 1 DSPE C37 14 0 14.027 ; qtot 0 + 40 CH2 1 DSPE C38 15 0 14.027 ; qtot 0 + 41 CH2 1 DSPE C39 15 0 14.027 ; qtot 0 + 42 CH2 1 DSPE C40 16 0 14.027 ; qtot 0 + 43 CH2 1 DSPE C41 16 0 14.027 ; qtot 0 + 44 CH2 1 DSPE C42 17 0 14.027 ; qtot 0 + 45 CH2 1 DSPE C43 17 0 14.027 ; qtot 0 + 46 CH2 1 DSPE C44 18 0 14.027 ; qtot 0 + 47 CH2 1 DSPE C45 18 0 14.027 ; qtot 0 + 48 CH2 1 DSPE C46 19 0 14.027 ; qtot 0 + 49 CH2 1 DSPE C47 19 0 14.027 ; qtot 0 + 50 CH2 1 DSPE C48 20 0 14.027 ; qtot 0 + 51 CH2 1 DSPE C49 20 0 14.027 ; qtot 0 + 52 CH2 1 DSPE C50 21 0 14.027 ; qtot 0 + 53 CH2 1 DSPE C51 21 0 14.027 ; qtot 0 + 54 CH3 1 DSPE C52 22 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + 51 52 53 54 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 36 35 38 37 2 0.0 167.42309 + +; +; D-DPPG (dipalmitoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DPPE and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DPPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DPPG rtp DPPG q -1.0 + 1 H 1 DPPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 DPPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 DPPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 DPPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 DPPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 DPPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 DPPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 DPPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 DPPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 DPPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 DPPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 DPPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 DPPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 DPPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 DPPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 DPPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 DPPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 DPPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 DPPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 DPPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 DPPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 DPPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 DPPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 DPPG C23 8 0 14.027 ; qtot -1 + 25 CH2 1 DPPG C24 8 0 14.027 ; qtot -1 + 26 CH2 1 DPPG C25 9 0 14.027 ; qtot -1 + 27 CH2 1 DPPG C26 9 0 14.027 ; qtot -1 + 28 CH2 1 DPPG C27 10 0 14.027 ; qtot -1 + 29 CH2 1 DPPG C28 10 0 14.027 ; qtot -1 + 30 CH2 1 DPPG C29 11 0 14.027 ; qtot -1 + 31 CH2 1 DPPG C30 11 0 14.027 ; qtot -1 + 32 CH3 1 DPPG C31 12 0 15.035 ; qtot -1 + 33 CH2 1 DPPG C32 13 0.5 14.027 ; qtot -0.5 + 34 OE 1 DPPG O33 13 -0.7 15.9994 ; qtot -1.2 + 35 CH0 1 DPPG C34 13 0.8 12.011 ; qtot -0.4 + 36 O 1 DPPG O35 13 -0.6 15.9994 ; qtot -1 + 37 CH2 1 DPPG C36 14 0 14.027 ; qtot -1 + 38 CH2 1 DPPG C37 14 0 14.027 ; qtot -1 + 39 CH2 1 DPPG C38 15 0 14.027 ; qtot -1 + 40 CH2 1 DPPG C39 15 0 14.027 ; qtot -1 + 41 CH2 1 DPPG C40 16 0 14.027 ; qtot -1 + 42 CH2 1 DPPG C41 16 0 14.027 ; qtot -1 + 43 CH2 1 DPPG C42 17 0 14.027 ; qtot -1 + 44 CH2 1 DPPG C43 17 0 14.027 ; qtot -1 + 45 CH2 1 DPPG C44 18 0 14.027 ; qtot -1 + 46 CH2 1 DPPG C45 18 0 14.027 ; qtot -1 + 47 CH2 1 DPPG C46 19 0 14.027 ; qtot -1 + 48 CH2 1 DPPG C47 19 0 14.027 ; qtot -1 + 49 CH2 1 DPPG C48 20 0 14.027 ; qtot -1 + 50 CH2 1 DPPG C49 20 0 14.027 ; qtot -1 + 51 CH3 1 DPPG C50 21 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 33 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 33 34 2 0.1430 8.1800e+06 + 34 35 2 0.1330 1.1800e+07 + 35 36 2 0.1230 1.6600e+07 + 35 37 2 0.1480 7.6400e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 34 1 + 14 17 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 20 1 + 16 33 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 33 36 1 + 33 37 1 + 34 38 1 + 35 39 1 + 36 38 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 33 2 109.50 520.00 + 15 14 33 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 14 33 34 2 111.00 530.00 + 33 34 35 2 117.00 635.00 + 34 35 36 2 122.00 700.00 + 34 35 37 2 113.00 545.00 + 36 35 37 2 125.00 750.00 + 35 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 14 33 34 35 1 0.000 3.77 3 + 33 34 35 37 1 180.000 24.0 2 + 34 35 37 38 1 0.000 1.0 6 + 35 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DPPG + 13 33 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 35 34 37 36 2 0.0 167.42309 + + + +; Original DPPC toplogy from ffG53a6.rtp +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) + +[ moleculetype ] +; Name nrexcl +DPPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 CH3 1 DPPC C1 1 0.4 15.035 ; qtot 0.4 + 2 CH3 1 DPPC C2 1 0.4 15.035 ; qtot 0.8 + 3 CH3 1 DPPC C3 1 0.4 15.035 ; qtot 1.2 + 4 NL 1 DPPC N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DPPC C5 1 0.3 14.027 ; qtot 1.0 + 6 CH2 1 DPPC C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DPPC O7 2 -0.8 15.9994 ; qtot 0.60 + 8 P 1 DPPC P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DPPC O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DPPC O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DPPC O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DPPC C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DPPC C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DPPC O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DPPC C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DPPC O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DPPC C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DPPC C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DPPC C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DPPC C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DPPC C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DPPC C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DPPC C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DPPC C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DPPC C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DPPC C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DPPC C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DPPC C28 9 0 14.027 ; qtot 0 + 29 CH2 1 DPPC C29 10 0 14.027 ; qtot 0 + 30 CH2 1 DPPC C30 10 0 14.027 ; qtot 0 + 31 CH3 1 DPPC C31 11 0 15.035 ; qtot 0 + 32 CH2 1 DPPC C32 12 0.5 14.027 ; qtot 0.5 + 33 OE 1 DPPC O33 12 -0.7 15.9994 ; qtot -0.2 + 34 CH0 1 DPPC C34 12 0.8 12.011 ; qtot 0.6 + 35 O 1 DPPC O35 12 -0.6 15.9994 ; qtot 0 + 36 CH2 1 DPPC C36 13 0 14.027 ; qtot 0 + 37 CH2 1 DPPC C37 13 0 14.027 ; qtot 0 + 38 CH2 1 DPPC C38 14 0 14.027 ; qtot 0 + 39 CH2 1 DPPC C39 14 0 14.027 ; qtot 0 + 40 CH2 1 DPPC C40 15 0 14.027 ; qtot 0 + 41 CH2 1 DPPC C41 15 0 14.027 ; qtot 0 + 42 CH2 1 DPPC C42 16 0 14.027 ; qtot 0 + 43 CH2 1 DPPC C43 16 0 14.027 ; qtot 0 + 44 CH2 1 DPPC C44 17 0 14.027 ; qtot 0 + 45 CH2 1 DPPC C45 17 0 14.027 ; qtot 0 + 46 CH2 1 DPPC C46 18 0 14.027 ; qtot 0 + 47 CH2 1 DPPC C47 18 0 14.027 ; qtot 0 + 48 CH2 1 DPPC C48 19 0 14.027 ; qtot 0 + 49 CH2 1 DPPC C49 19 0 14.027 ; qtot 0 + 50 CH3 1 DPPC C50 20 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 32 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 32 33 2 0.1430 8.1800e+06 + 33 34 2 0.1330 1.1800e+07 + 34 35 2 0.1230 1.6600e+07 + 34 36 2 0.1480 7.6400e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 32 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 17 1 + 13 34 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 32 35 1 + 32 36 1 + 33 37 1 + 34 38 1 + 35 37 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 32 2 109.50 520.00 + 14 13 32 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 13 32 33 2 111.00 530.00 + 32 33 34 2 117.00 635.00 + 33 34 35 2 122.00 700.00 + 33 34 36 2 113.00 545.00 + 35 34 36 2 125.00 750.00 + 34 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 32 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 32 33 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 13 32 33 34 1 0.000 3.77 3 + 32 33 34 36 1 180.000 24.0 2 + 33 34 36 37 1 0.000 1.0 6 + 34 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 13 32 12 14 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 34 33 36 35 2 0.0 167.42309 + + +; Original DPPE toplogy from ffG53a6.rtp +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) + +[ moleculetype ] +; Name nrexcl +DPPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 DPPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 DPPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 DPPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 DPPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DPPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 DPPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DPPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 DPPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DPPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DPPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DPPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DPPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DPPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DPPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DPPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DPPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DPPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DPPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DPPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DPPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DPPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DPPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DPPE C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DPPE C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DPPE C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DPPE C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DPPE C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DPPE C28 9 0 14.027 ; qtot 0 + 29 CH2 1 DPPE C29 10 0 14.027 ; qtot 0 + 30 CH2 1 DPPE C30 10 0 14.027 ; qtot 0 + 31 CH3 1 DPPE C31 11 0 15.035 ; qtot 0 + 32 CH2 1 DPPE C32 12 0.5 14.027 ; qtot 0.5 + 33 OE 1 DPPE O33 12 -0.7 15.9994 ; qtot -0.2 + 34 CH0 1 DPPE C34 12 0.8 12.011 ; qtot 0.6 + 35 O 1 DPPE O35 12 -0.6 15.9994 ; qtot 0 + 36 CH2 1 DPPE C36 13 0 14.027 ; qtot 0 + 37 CH2 1 DPPE C37 13 0 14.027 ; qtot 0 + 38 CH2 1 DPPE C38 14 0 14.027 ; qtot 0 + 39 CH2 1 DPPE C39 14 0 14.027 ; qtot 0 + 40 CH2 1 DPPE C40 15 0 14.027 ; qtot 0 + 41 CH2 1 DPPE C41 15 0 14.027 ; qtot 0 + 42 CH2 1 DPPE C42 16 0 14.027 ; qtot 0 + 43 CH2 1 DPPE C43 16 0 14.027 ; qtot 0 + 44 CH2 1 DPPE C44 17 0 14.027 ; qtot 0 + 45 CH2 1 DPPE C45 17 0 14.027 ; qtot 0 + 46 CH2 1 DPPE C46 18 0 14.027 ; qtot 0 + 47 CH2 1 DPPE C47 18 0 14.027 ; qtot 0 + 48 CH2 1 DPPE C48 19 0 14.027 ; qtot 0 + 49 CH2 1 DPPE C49 19 0 14.027 ; qtot 0 + 50 CH3 1 DPPE C50 20 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 32 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 32 33 2 0.1430 8.1800e+06 + 33 34 2 0.1330 1.1800e+07 + 34 35 2 0.1230 1.6600e+07 + 34 36 2 0.1480 7.6400e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 32 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 17 1 + 13 34 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 32 35 1 + 32 36 1 + 33 37 1 + 34 38 1 + 35 37 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 32 2 109.50 520.00 + 14 13 32 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 13 32 33 2 111.00 530.00 + 32 33 34 2 117.00 635.00 + 33 34 35 2 122.00 700.00 + 33 34 36 2 113.00 545.00 + 35 34 36 2 125.00 750.00 + 34 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 32 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 32 33 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 13 32 33 34 1 0.000 3.77 3 + 32 33 34 36 1 180.000 24.0 2 + 33 34 36 37 1 0.000 1.0 6 + 34 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 13 32 12 14 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 34 33 36 35 2 0.0 167.42309 + +; +; D-DMPG (dimyristoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DMPG and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DMPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DMPG rtp DMPG q -1.0 + 1 H 1 DMPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 DMPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 DMPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 DMPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 DMPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 DMPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 DMPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 DMPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 DMPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 DMPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 DMPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 DMPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 DMPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 DMPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 DMPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 DMPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 DMPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 DMPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 DMPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 DMPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 DMPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 DMPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 DMPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 DMPG C23 8 0 14.027 ; qtot -1 + 25 CH2 1 DMPG C24 8 0 14.027 ; qtot -1 + 26 CH2 1 DMPG C25 9 0 14.027 ; qtot -1 + 27 CH2 1 DMPG C26 9 0 14.027 ; qtot -1 + 28 CH2 1 DMPG C27 10 0 14.027 ; qtot -1 + 29 CH2 1 DMPG C28 10 0 14.027 ; qtot -1 + 30 CH3 1 DMPG C29 11 0 15.035 ; qtot -1 + 31 CH2 1 DMPG C30 12 0.5 14.027 ; qtot -0.5 + 32 OE 1 DMPG O31 12 -0.7 15.9994 ; qtot -1.2 + 33 CH0 1 DMPG C32 12 0.8 12.011 ; qtot -0.4 + 34 O 1 DMPG O33 12 -0.6 15.9994 ; qtot -1 + 35 CH2 1 DMPG C34 13 0 14.027 ; qtot -1 + 36 CH2 1 DMPG C35 13 0 14.027 ; qtot -1 + 37 CH2 1 DMPG C36 14 0 14.027 ; qtot -1 + 38 CH2 1 DMPG C37 14 0 14.027 ; qtot -1 + 39 CH2 1 DMPG C38 15 0 14.027 ; qtot -1 + 40 CH2 1 DMPG C39 15 0 14.027 ; qtot -1 + 41 CH2 1 DMPG C40 16 0 14.027 ; qtot -1 + 42 CH2 1 DMPG C41 16 0 14.027 ; qtot -1 + 43 CH2 1 DMPG C42 17 0 14.027 ; qtot -1 + 44 CH2 1 DMPG C43 17 0 14.027 ; qtot -1 + 45 CH2 1 DMPG C44 18 0 14.027 ; qtot -1 + 46 CH2 1 DMPG C45 18 0 14.027 ; qtot -1 + 47 CH3 1 DMPG C46 19 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 31 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 31 32 2 0.1430 8.1800e+06 + 32 33 2 0.1330 1.1800e+07 + 33 34 2 0.1230 1.6600e+07 + 33 35 2 0.1480 7.6400e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 32 1 + 14 17 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 20 1 + 16 31 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 31 34 1 + 31 35 1 + 32 36 1 + 33 37 1 + 34 36 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 14 31 32 2 111.00 530.00 + 31 32 33 2 117.00 635.00 + 32 33 34 2 122.00 700.00 + 32 33 35 2 113.00 545.00 + 34 33 35 2 125.00 750.00 + 33 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 14 31 32 33 1 0.000 3.77 3 + 31 32 33 35 1 180.000 24.0 2 + 32 33 35 36 1 0.000 1.0 6 + 33 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DMPG + 13 35 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 33 32 35 34 2 0.0 167.42309 + + + +; DMPC +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) +; changed pairs 11 32 to 11 30 (7/04/08) +; changed atom types 15 and 32 to CH0 (6/6/08) + +[ moleculetype ] +; Name nrexcl +DMPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 CH3 1 DMPC C1 1 0.4 15.035 ; qtot 0.4 + 2 CH3 1 DMPC C2 1 0.4 15.035 ; qtot 0.8 + 3 CH3 1 DMPC C3 1 0.4 15.035 ; qtot 1.2 + 4 NL 1 DMPC N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DMPC C5 1 0.3 14.027 ; qtot 1.0 + 6 CH2 1 DMPC C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DMPC O7 2 -0.8 15.9994 ; qtot 0.60 + 8 P 1 DMPC P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DMPC O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DMPC O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DMPC O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DMPC C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DMPC C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DMPC O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DMPC C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DMPC O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DMPC C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DMPC C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DMPC C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DMPC C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DMPC C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DMPC C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DMPC C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DMPC C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DMPC C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DMPC C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DMPC C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DMPC C28 9 0 14.027 ; qtot 0 + 29 CH3 1 DMPC C29 12 0 15.035 ; qtot 0 + 30 CH2 1 DMPC C30 13 0.5 14.027 ; qtot 0.5 + 31 OE 1 DMPC O31 13 -0.7 15.9994 ; qtot -0.2 + 32 CH0 1 DMPC C32 13 0.8 12.011 ; qtot 0.6 + 33 O 1 DMPC O33 13 -0.6 15.9994 ; qtot 0 + 34 CH2 1 DMPC C34 14 0 14.027 ; qtot 0 + 35 CH2 1 DMPC C35 14 0 14.027 ; qtot 0 + 36 CH2 1 DMPC C36 15 0 14.027 ; qtot 0 + 37 CH2 1 DMPC C37 15 0 14.027 ; qtot 0 + 38 CH2 1 DMPC C38 16 0 14.027 ; qtot 0 + 39 CH2 1 DMPC C39 16 0 14.027 ; qtot 0 + 40 CH2 1 DMPC C40 17 0 14.027 ; qtot 0 + 41 CH2 1 DMPC C41 17 0 14.027 ; qtot 0 + 42 CH2 1 DMPC C42 18 0 14.027 ; qtot 0 + 43 CH2 1 DMPC C43 18 0 14.027 ; qtot 0 + 44 CH2 1 DMPC C44 19 0 14.027 ; qtot 0 + 45 CH2 1 DMPC C45 19 0 14.027 ; qtot 0 + 46 CH3 1 DMPC C46 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 30 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1430 8.1800e+06 + 31 32 2 0.1330 1.1800e+07 + 32 33 2 0.1230 1.6600e+07 + 32 34 2 0.1480 7.6400e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 30 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 17 1 + 13 32 1 + 14 18 1 + 14 31 1 + 15 19 1 + 15 30 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 30 33 1 + 30 34 1 + 31 35 1 + 32 36 1 + 33 35 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 30 2 109.50 520.00 + 14 13 30 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 13 30 31 2 111.00 530.00 + 30 31 32 2 117.00 635.00 + 31 32 33 2 122.00 700.00 + 31 32 34 2 113.00 545.00 + 33 32 34 2 125.00 750.00 + 32 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 30 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 30 31 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 13 30 31 32 1 0.000 3.77 3 + 30 31 32 34 1 180.000 24.0 2 + 31 32 34 35 1 0.000 1.0 6 + 32 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 13 14 30 12 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 32 31 34 33 2 0.0 167.42309 + +; DMPE +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) +; changed pairs 11 32 to 11 30 (7/04/08) +; changed atom types 15 and 32 to CH0 (6/6/08) + +[ moleculetype ] +; Name nrexcl +DMPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 DMPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 DMPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 DMPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 DMPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DMPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 DMPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DMPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 DMPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DMPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DMPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DMPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DMPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DMPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DMPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DMPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DMPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DMPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DMPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DMPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DMPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DMPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DMPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DMPE C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DMPE C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DMPE C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DMPE C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DMPE C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DMPE C28 9 0 14.027 ; qtot 0 + 29 CH3 1 DMPE C29 12 0 15.035 ; qtot 0 + 30 CH2 1 DMPE C30 13 0.5 14.027 ; qtot 0.5 + 31 OE 1 DMPE O31 13 -0.7 15.9994 ; qtot -0.2 + 32 CH0 1 DMPE C32 13 0.8 12.011 ; qtot 0.6 + 33 O 1 DMPE O33 13 -0.6 15.9994 ; qtot 0 + 34 CH2 1 DMPE C34 14 0 14.027 ; qtot 0 + 35 CH2 1 DMPE C35 14 0 14.027 ; qtot 0 + 36 CH2 1 DMPE C36 15 0 14.027 ; qtot 0 + 37 CH2 1 DMPE C37 15 0 14.027 ; qtot 0 + 38 CH2 1 DMPE C38 16 0 14.027 ; qtot 0 + 39 CH2 1 DMPE C39 16 0 14.027 ; qtot 0 + 40 CH2 1 DMPE C40 17 0 14.027 ; qtot 0 + 41 CH2 1 DMPE C41 17 0 14.027 ; qtot 0 + 42 CH2 1 DMPE C42 18 0 14.027 ; qtot 0 + 43 CH2 1 DMPE C43 18 0 14.027 ; qtot 0 + 44 CH2 1 DMPE C44 19 0 14.027 ; qtot 0 + 45 CH2 1 DMPE C45 19 0 14.027 ; qtot 0 + 46 CH3 1 DMPE C46 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 30 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1430 8.1800e+06 + 31 32 2 0.1330 1.1800e+07 + 32 33 2 0.1230 1.6600e+07 + 32 34 2 0.1480 7.6400e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 30 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 17 1 + 13 32 1 + 14 18 1 + 14 31 1 + 15 19 1 + 15 30 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 30 33 1 + 30 34 1 + 31 35 1 + 32 36 1 + 33 35 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 30 2 109.50 520.00 + 14 13 30 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 13 30 31 2 111.00 530.00 + 30 31 32 2 117.00 635.00 + 31 32 33 2 122.00 700.00 + 31 32 34 2 113.00 545.00 + 33 32 34 2 125.00 750.00 + 32 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 30 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 30 31 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 13 30 31 32 1 0.000 3.77 3 + 30 31 32 34 1 180.000 24.0 2 + 31 32 34 35 1 0.000 1.0 6 + 32 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 13 14 30 12 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 32 31 34 33 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +MAG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 MAG rtp MAG q 0.0 + 1 H 1 MAG H1A 1 0.4 1.000 ; qtot 0.4 + 2 OA 1 MAG O11 1 -0.7 15.9994 ; qtot -0.3 + 3 CH2 1 MAG C12 1 0.4 14.027 ; qtot 0.1 + 4 CH1 1 MAG C13 2 0.3 13.019 ; qtot 0.4 + 5 OE 1 MAG O14 2 -0.6 15.9994 ; qtot -0.2 + 6 CH0 1 MAG C15 2 0.7 12.011 ; qtot 0.5 + 7 O 1 MAG O16 2 -0.6 15.9994 ; qtot -0.1 + 8 CH2 1 MAG C17 4 0 14.027 ; qtot 0 + 9 CH2 1 MAG C18 4 0 14.027 ; qtot 0 + 10 CH2 1 MAG C19 5 0 14.027 ; qtot 0 + 11 CH2 1 MAG C20 5 0 14.027 ; qtot 0 + 12 CH2 1 MAG C21 6 0 14.027 ; qtot 0 + 13 CH2 1 MAG C22 6 0 14.027 ; qtot 0 + 14 CH2 1 MAG C23 7 0 14.027 ; qtot 0 + 15 CR1 1 MAG C24 7 0 13.019 ; qtot 0 ; double bond + 16 CR1 1 MAG C25 8 0 13.019 ; qtot 0 ; double bond + 17 CH2 1 MAG C26 8 0 14.027 ; qtot 0 + 18 CH2 1 MAG C27 9 0 14.027 ; qtot 0 + 19 CH2 1 MAG C28 9 0 14.027 ; qtot 0 + 20 CH2 1 MAG C29 10 0 14.027 ; qtot 0 + 21 CH2 1 MAG C30 10 0 14.027 ; qtot 0 + 22 CH2 1 MAG C31 11 0 14.027 ; qtot 0 + 23 CH2 1 MAG CA1 11 0 14.027 ; qtot 0 + 24 CH3 1 MAG CA2 12 0 15.035 ; qtot 0 + 25 CH2 1 MAG C32 13 0.4 14.027 ; qtot 0.3 + 26 OA 1 MAG O33 13 -0.7 15.9994 ; qtot -0.4 + 27 H 1 MAG H1B 13 0.4 1.000 ; qtot 0.0 + + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 26 2 0.1430 8.1800e+06 + 4 25 2 0.1530 7.1500e+06 + 5 6 2 0.1330 1.1800e+07 + 6 7 2 0.1230 1.6600e+07 + 6 8 2 0.1480 7.6400e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 ; double bond + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 25 5 2 0.1430 8.1800e+06 + 26 27 2 0.1000 1.5700e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + + 1 3 1 + 2 5 1 + 2 25 1 + 3 6 1 + 3 26 1 + 4 7 1 + 4 8 1 + 4 27 1 + 5 9 1 + 5 26 1 + 6 10 1 + 6 25 1 + 7 9 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 16 1 +; +; No pair around double bond +; +; 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + + 1 2 3 2 109.50 450.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 109.50 520.00 + 3 4 25 2 109.50 520.00 + 26 4 25 2 109.50 520.00 + 25 5 6 2 117.00 635.00 + 5 6 7 2 122.00 700.00 + 5 6 8 2 113.00 545.00 + 7 6 8 2 125.00 750.00 + 6 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 120.00 560.00 ; double bond + 15 16 17 2 120.00 560.00 ; double bond + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 4 25 5 2 111.00 530.00 + 4 26 27 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 25 1 0.000 5.92 3 + 3 4 26 27 1 0.000 1.26 3 + 3 4 25 5 1 0.000 5.92 3 + 25 5 6 8 1 180.000 24.0 2 + 5 6 8 9 1 0.000 1.0 6 + 6 8 9 10 1 0.000 5.92 3 + 8 9 10 11 1 0.000 5.92 3 + 9 10 11 12 1 0.000 5.92 3 + 10 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 1.0 6 + 15 16 17 18 1 0.000 1.0 6 + 16 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 4 25 5 6 1 0.000 3.77 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 26 25 4 2 35.26439 334.84617 + 6 5 8 7 2 0.0 167.42309 + 14 15 16 17 2 0.0 167.42309 ; double bond + +[ moleculetype ] +; Name nrexcl +LOPA 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LOPA rtp LOPA q 0.0 + 1 OM 1 LOPA O7 2 -1.001 15.9994 ; + 2 P 1 LOPA P8 2 1.596 30.9738 ; + 3 OM 1 LOPA O9 2 -1.001 15.9994 ; + 4 OM 1 LOPA O10 2 -1.001 15.9994 ; + 5 OA 1 LOPA O11 2 -0.823 15.9994 ; + 6 CH2 1 LOPA C12 3 0.53 14.027 ; + 7 CH1 1 LOPA C13 3 0.3 13.019 ; + 8 OE 1 LOPA O14 3 -0.7 15.9994 ; + 9 CH0 1 LOPA C15 3 0.7 12.011 ; + 10 O 1 LOPA O16 3 -0.7 15.9994 ; + 11 CH2 1 LOPA C17 4 0 14.027 ; + 12 CH2 1 LOPA C18 4 0 14.027 ; + 13 CH2 1 LOPA C19 5 0 14.027 ; + 14 CH2 1 LOPA C20 5 0 14.027 ; + 15 CH2 1 LOPA C21 6 0 14.027 ; + 16 CH2 1 LOPA C22 6 0 14.027 ; + 17 CH2 1 LOPA C23 7 0 14.027 ; + 18 CR1 1 LOPA C24 7 0 13.019 ; ; double bond + 19 CR1 1 LOPA C25 8 0 13.019 ; ; double bond + 20 CH2 1 LOPA C26 8 0 14.027 ; + 21 CH2 1 LOPA C27 9 0 14.027 ; + 22 CH2 1 LOPA C28 9 0 14.027 ; + 23 CH2 1 LOPA C29 10 0 14.027 ; + 24 CH2 1 LOPA C30 10 0 14.027 ; + 25 CH2 1 LOPA C31 11 0 14.027 ; + 26 CH2 1 LOPA CA1 11 0 14.027 ; + 27 CH3 1 LOPA CA2 12 0 15.035 ; + 28 CH2 1 LOPA C32 13 0.4 14.027 ; + 29 OA 1 LOPA O33 13 -0.7 15.9994 ; + 30 H 1 LOPA H2B 13 0.4 1.000 ; qtot -2 + + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1480 8.6000e+06 + 2 3 2 0.1480 8.6000e+06 + 2 4 2 0.1480 8.6000e+06 + 2 5 2 0.1610 4.8400e+06 + 5 6 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1430 8.1800e+06 + 7 28 2 0.1530 7.1500e+06 + 8 9 2 0.1330 1.1800e+07 + 9 10 2 0.1230 1.6600e+07 + 9 11 2 0.1480 7.6400e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1330 1.1800e+07 ; double bond + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 28 29 2 0.1430 8.1800e+06 + 29 30 2 0.1000 1.5700e+07 + + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 7 1 + 3 6 1 + 4 6 1 + 5 8 1 + 5 28 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 11 1 + 7 30 1 + 8 12 1 + 8 29 1 + 9 13 1 + 9 28 1 + 10 12 1 + 11 14 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 +; +; No pair around double bond +; +; 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 120.00 1338.88 + 1 2 4 2 120.00 1338.88 + 1 2 5 2 109.60 932.53 + 3 2 4 2 120.00 1338.88 + 3 2 5 2 109.60 932.53 + 4 2 5 2 109.60 932.53 + 2 5 6 2 120.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 109.50 520.00 + 6 7 28 2 109.50 520.00 + 8 7 28 2 109.50 520.00 + 7 8 9 2 117.00 635.00 + 8 9 10 2 122.00 700.00 + 8 9 11 2 113.00 545.00 + 10 9 11 2 125.00 750.00 + 9 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 120.00 560.00 ; double bond + 18 19 20 2 120.00 560.00 ; double bond + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 7 28 29 2 111.00 530.00 + 28 29 30 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 5 6 1 0.000 1.05 3 + 2 5 6 7 1 0.000 3.77 3 + 5 6 7 28 1 0.000 5.92 3 + 6 7 8 9 1 0.000 3.77 3 + 6 7 28 29 1 0.000 5.92 3 + 7 8 9 11 1 180.000 24.0 2 + 8 9 11 12 1 0.000 1.0 6 + 9 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 5.92 3 + 14 15 16 17 1 0.000 5.92 3 + 15 16 17 18 1 0.000 5.92 3 + 16 17 18 19 1 0.000 1.0 6 + 18 19 20 21 1 0.000 1.0 6 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 7 28 29 30 1 0.000 1.26 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 6 28 8 7 2 35.26439 334.84617 + 9 8 11 10 2 0.0 167.42309 + 17 18 19 20 2 0.0 167.42309 ; double bond + +;taken from gromos53a6.ff + +[ moleculetype ] +; Name nrexcl +LMPG 3 ;standard + +[ atoms ] ;what is this? +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 LMPG H1 1 0.417 1.008 ; + 2 OA 1 LMPG O2 1 -0.574 15.9994 ; + 3 CH2 1 LMPG C3 1 0.157 14.027 ; + 4 CH1 1 LMPG C4 2 0.157 13.019 ; + 5 OA 1 LMPG O5 2 -0.574 15.9994 ; + 6 H 1 LMPG H6 2 0.417 1.008 ; + 7 CH2 1 LMPG C7 3 0.4 14.027 ; + 8 OA 1 LMPG O8 3 -0.8 15.9994 ; + 9 P 1 LMPG P9 3 1.7 30.9738 ; + 10 OM 1 LMPG O10 3 -0.8 15.9994 ; + 11 OM 1 LMPG O11 3 -0.8 15.9994 ; + 12 OA 1 LMPG O12 3 -0.7 15.9994 ; + 13 CH2 1 LMPG C13 4 0 14.027 ; + 14 CH1 1 LMPG C14 5 0.15 13.019 ; + 15 OA 1 LMPG O15 5 -0.548 15.9994 ; + 16 H 1 LMPG H16 5 0.398 1.008 ; + 17 CH2 1 LMPG C17 6 0.5 12.0107 ; + 18 OA 1 LMPG O18 6 -0.5 15.9994 ; + 19 C 1 LMPG C19 7 0.6 14.027 ; + 20 O 1 LMPG O20 7 -0.6 15.9994 ; + 21 CH2 1 LMPG C21 8 0 14.027 ; + 22 CH2 1 LMPG C22 8 0 14.027 ; + 23 CH2 1 LMPG C23 9 0 14.027 ; + 24 CH2 1 LMPG C24 9 0 14.027 ; + 25 CH2 1 LMPG C25 10 0 14.027 ; + 26 CH2 1 LMPG C26 10 0 14.027 ; + 27 CH2 1 LMPG C27 11 0 14.027 ; + 28 CH2 1 LMPG C28 11 0 14.027 ; + 29 CH2 1 LMPG C29 12 0 14.027 ; + 30 CH2 1 LMPG C30 12 0 14.027 ; + 31 CH2 1 LMPG C31 13 0 14.027 ; + 32 CH2 1 LMPG C32 13 0 14.027 ; + 33 CH3 1 LMPG C33 14 0 15.035 ; + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 ; + 2 3 2 0.1430 8.1800e+06 ; + 3 4 2 0.1530 7.1500e+06 ; + 4 5 2 0.1430 8.1800e+06 ; + 4 7 2 0.1530 7.1500e+06 ; + 5 6 2 0.1000 1.5700e+07 ; + 7 8 2 0.1430 8.1800e+06 ; + 8 9 2 0.1610 4.8400e+06 ; + 9 10 2 0.1480 8.6000e+06 ; + 9 11 2 0.1480 8.6000e+06 ; + 9 12 2 0.1610 4.8400e+06 ; + 12 13 2 0.1430 8.1800e+06 ; + 13 14 2 0.1530 7.1500e+06 ; + 14 15 2 0.1430 8.1800e+06 ; + 14 17 2 0.1530 7.1500e+06 ; + 15 16 2 0.1000 1.5700e+07 ; + 17 18 2 0.1430 8.1800e+06 ; + 18 19 2 0.1360 1.0200e+07 ; + 19 20 2 0.1230 1.6600e+07 ; + 19 21 2 0.1390 1.0800e+07 ; + 21 22 2 0.1530 7.1500e+06 ; + 22 23 2 0.1530 7.1500e+06 ; + 23 24 2 0.1530 7.1500e+06 ; + 24 25 2 0.1530 7.1500e+06 ; + 25 26 2 0.1530 7.1500e+06 ; + 26 27 2 0.1530 7.1500e+06 ; + 27 28 2 0.1530 7.1500e+06 ; + 28 29 2 0.1530 7.1500e+06 ; + 29 30 2 0.1530 7.1500e+06 ; + 30 31 2 0.1530 7.1500e+06 ; + 31 32 2 0.1530 7.1500e+06 ; + 32 33 2 0.1530 7.1500e+06 ; + +[ pairs ] ;check what this is actually is... +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 17 1 + 13 16 1 + 13 17 1 ;changed this + 14 19 1 + 15 18 1 + 16 17 1 ;changed this + 17 20 1 + 18 21 1 ;added this + 19 22 1 + 20 23 1 + 20 21 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 ; + 2 3 4 2 109.50 520.00 ; + 3 4 5 2 109.50 520.00 ; + 3 4 7 2 109.50 520.00 ; + 5 4 7 2 109.50 520.00 ; + 4 5 6 2 109.50 450.00 ; + 4 7 8 2 109.50 520.00 ; + 7 8 9 2 120.00 530.00 ; + 8 9 10 2 109.60 450.00 ; + 8 9 11 2 109.60 450.00 ; + 8 9 12 2 103.00 420.00 ; + 10 9 11 2 120.00 780.00 ; + 10 9 12 2 109.60 450.00 ; + 11 9 12 2 109.60 450.00 ; + 9 12 13 2 120.00 530.00 ; + 12 13 14 2 111.00 530.00 ; + 13 14 15 2 109.50 520.00 ; + 14 15 16 2 109.50 450.00 ; + 14 17 18 2 111.00 530.00 ; + 17 18 19 2 109.50 450.00 ; + 18 19 20 2 124.00 730.00 ; + 18 19 21 2 115.00 610.00 ; added this + 20 19 21 2 121.00 685.00 ; + 19 21 22 2 109.50 520.00 ; + 21 22 23 2 111.00 530.00 ; + 22 23 24 2 111.00 530.00 ; + 23 24 25 2 111.00 530.00 ; + 24 25 26 2 111.00 530.00 ; + 25 26 27 2 111.00 530.00 ; + 26 27 28 2 111.00 530.00 ; + 27 28 29 2 111.00 530.00 ; + 28 29 30 2 111.00 530.00 ; + 30 31 32 2 111.00 530.00 ; + 31 32 33 2 111.00 530.00 ; + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 ; + 2 3 4 7 1 0.000 5.92 3 ; + 3 4 5 6 1 0.000 1.26 3 ; + 3 4 7 8 1 0.000 5.92 3 ; + 4 7 8 9 1 0.000 3.77 3 ; + 7 8 9 12 1 0.000 5.09 2 ; + 7 8 9 12 1 0.000 3.19 3 ; + 8 9 12 13 1 0.000 5.09 2 ; + 8 9 12 13 1 0.000 3.19 3 ; + 9 12 13 14 1 0.000 3.77 3 ; 0.000 1.26 3? + 12 13 14 15 1 0.000 5.92 3 ;? + 13 14 15 16 1 0.000 1.26 3 ;? + 13 14 17 18 1 0.000 5.92 3 ;? ** + 15 14 17 18 1 0.000 5.92 3 ;??? + 14 17 18 19 1 0.000 1.26 3 ; + 17 18 19 20 1 0.000 1.26 3 ; + 17 18 19 21 1 180.000 24.0 2 ; + 20 19 21 22 1 0.000 0.418 2 ;changed from 0.000 5.92 3 + 19 21 22 23 1 0.000 5.92 3 ; + 21 22 23 24 1 0.000 5.92 3 ; + 22 23 24 25 1 0.000 5.92 3 ; + 23 24 25 26 1 0.000 5.92 3 ; + 24 25 26 27 1 0.000 5.92 3 ; + 25 26 27 28 1 0.000 5.92 3 ; + 26 27 28 29 1 0.000 5.92 3 ; + 27 28 29 30 1 0.000 5.92 3 ; + 30 31 32 33 1 0.000 5.92 3 ; + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 5 7 4 2 35.26439 334.84617 ; L <== switched this...try this +; 15 13 17 14 2 35.26439 334.84617 ; try this - mayhaps switch 15 and 13, though this didn't seem to work last time + +; [ old dihedrals ] +; 12 13 14 17 1 0.000 5.92 3 ;? +; 17 18 20 19 1 180.000 16.7 2 ;?? +; 18 20 21 22 1 0.000 3.77 3 ; +; 2 3 4 5 1 0.000 5.92 3 ;? +; 7 8 9 10 1 0.000 3.14 2 ; added +; 7 8 9 10 1 0.000 1.05 3 ; added +; 7 8 9 11 1 0.000 3.14 2 ; added +; 7 8 9 11 1 0.000 1.05 3 ; added +; 7 8 9 12 1 0.000 3.14 2 ; added +; 7 8 9 12 1 0.000 1.05 3 ; added +; 8 9 12 13 1 0.000 3.14 2 ; added +; 8 9 12 13 1 0.000 1.05 3 ; added +; 7 8 9 10 1 0.000 5.09 2 ; +; 7 8 9 10 1 0.000 3.19 3 ; +; 7 8 9 11 1 0.000 5.09 2 ; +; 7 8 9 11 1 0.000 3.19 3 ; + +[ moleculetype ] +;name nrexcl +PPCS 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge ; total charge + 1 CH3 1 PPCS C1 35 0.400 15.035; 0.400 + 2 CH3 1 PPCS C2 35 0.400 15.035 ; 0.800 + 3 CH3 1 PPCS C3 35 0.400 15.035 ; 1.200 + 4 NL 1 PPCS N4 35 -0.500 14.0067 ; 0.700 + 5 CH2 1 PPCS C5 35 0.300 14.027 ; 1.000 + 6 CH2 1 PPCS C6 0 0.400 14.027 ; 1.400 + 7 OA 1 PPCS O7 0 -0.800 15.9994 ; 0.600 + 8 P 1 PPCS P8 0 1.700 30.9738 ; 2.300 + 9 OM 1 PPCS O9 0 -0.800 15.9994 ; 1.500 + 10 OM 1 PPCS O10 0 -0.800 15.9994 ; 0.700 + 11 OA 1 PPCS O11 0 -0.700 15.9994 ; 0.000 + 12 CH2 1 PPCS C12 1 0.000 14.027; 0.000 + 13 CH1 1 PPCS C13 2 0.000 13.019 ; 0.000 + 14 N 1 PPCS N14 3 -0.280 14.0067 ; -0.280 + 15 H 1 PPCS H15 3 0.280 1.008 ; 0.000 + 16 C 1 PPCS C16 3 0.380 12.011 ; 0.380 + 17 O 1 PPCS O17 3 -0.380 15.9994 ; 0.000 + 18 CH2 1 PPCS C18 4 0.000 14.027; 0.000 + 19 CH2 1 PPCS C19 5 0.000 14.027; 0.000 + 20 CH2 1 PPCS C20 6 0.000 14.027; 0.000 + 21 CH2 1 PPCS C21 7 0.000 14.027; 0.000 + 22 CH2 1 PPCS C22 8 0.000 14.027; 0.000 + 23 CH2 1 PPCS C23 9 0.000 14.027; 0.000 + 24 CH2 1 PPCS C24 10 0.000 14.027; 0.000 + 25 CH2 1 PPCS C25 11 0.000 14.027; 0.000 + 26 CH2 1 PPCS C26 12 0.000 14.027; 0.000 + 27 CH2 1 PPCS C27 13 0.000 14.027; 0.000 + 28 CH2 1 PPCS C28 14 0.000 14.027; 0.000 + 29 CH2 1 PPCS C29 15 0.000 14.027; 0.000 + 30 CH2 1 PPCS C30 16 0.000 14.027; 0.000 + 31 CH2 1 PPCS C31 17 0.000 14.027; 0.000 + 32 CH3 1 PPCS C32 18 0.000 15.035 ; 0.000 + 33 CH1 1 PPCS C33 19 0.150 13.019 ; 0.150 + 34 OA 1 PPCS O34 19 -0.548 15.9994 ; -0.398 + 35 H 1 PPCS H35 19 0.398 1.008; 0.000 + 36 CH1 1 PPCS C36 20 0.000 13.019 ; 0.000 + 37 CH1 1 PPCS C37 21 0.000 13.019 ; 0.000 + 38 CH2 1 PPCS C38 22 0.000 14.027; 0.000 + 39 CH2 1 PPCS C39 23 0.000 14.027; 0.000 + 40 CH2 1 PPCS C40 24 0.000 14.027; 0.000 + 41 CH2 1 PPCS C41 25 0.000 14.027; 0.000 + 42 CH2 1 PPCS C42 26 0.000 14.027; 0.000 + 43 CH2 1 PPCS C43 27 0.000 14.027; 0.000 + 44 CH2 1 PPCS C44 28 0.000 14.027; 0.000 + 45 CH2 1 PPCS C45 29 0.000 14.027; 0.000 + 46 CH2 1 PPCS C46 30 0.000 14.027; 0.000 + 47 CH2 1 PPCS C47 31 0.000 14.027; 0.000 + 48 CH2 1 PPCS C48 32 0.000 14.027 ; 0.000 + 49 CH2 1 PPCS C49 33 0.000 14.027 ; 0.000 + 50 CH3 1 PPCS C50 34 0.000 15.035 ; 0.000 + +[ bonds ] +; ai aj funct c0 c1 ; bond type (in ffgmxbon) + 1 4 1 0.14700 376560. ; NL-CH3 (used: NL-CH2) + 2 4 1 0.14700 376560. ; NL-CH3 + 3 4 1 0.14700 376560. ; NL-CH3 + 4 5 1 0.14700 376560. ; NL-CH2 + 5 6 1 0.15300 334720. ; CH2-CH2 + 6 7 1 0.14300 251040. ; CH2-OS + 7 8 1 0.16100 251040. ; OS-P + 8 9 1 0.14800 376560. ; P-OM + 8 10 1 0.14800 376560. ; P-OM + 8 11 1 0.16100 251040. ; P-OS + 11 12 1 0.14300 251040. ; OS-CH2 + 12 13 1 0.15300 334720. ; CH2-CH1 + 13 14 1 0.14700 376560. ; CH1-N + 14 15 1 0.10000 374468. ; N-H + 14 16 1 0.13300 418400. ; N-C + 16 17 1 0.12300 502080. ; C=0 + 16 18 1 0.15300 334720. ; C-CH2 + 18 19 1 0.15300 334720. ; CH2-CH2 + 19 20 1 0.15300 334720. ; CH2-CH2 + 20 21 1 0.15300 334720. ; CH2-CH2 + 21 22 1 0.15300 334720. ; CH2-CH2 + 22 23 1 0.15300 334720. ; CH2-CH2 + 23 24 1 0.15300 334720. ; CH2-CH2 + 24 25 1 0.15300 334720. ; CH2-CH2 + 25 26 1 0.15300 334720. ; CH2-CH2 + 26 27 1 0.15300 334720. ; CH2-CH2 + 27 28 1 0.15300 334720. ; CH2-CH2 + 28 29 1 0.15300 334720. ; CH2-CH2 + 29 30 1 0.15300 334720. ; CH2-CH2 + 30 31 1 0.15300 334720. ; CH2-CH2 + 31 32 1 0.15300 334720. ; CH2-CH3 + 13 33 1 0.15300 334720. ; CH1-CH1 + 33 34 1 0.14300 334720. ; CH1-OA + 34 35 1 0.10000 313800. ; OA-HO + 33 36 1 0.15300 334720. ; CH1-CH1 + 36 37 1 0.13900 418400. ; CH1=CH1 + 37 38 1 0.15300 334720. ; CH1-CH2 + 38 39 1 0.15300 334720. ; CH2-CH2 + 39 40 1 0.15300 334720. ; CH2-CH2 + 40 41 1 0.15300 334720. ; CH2-CH2 + 41 42 1 0.15300 334720. ; CH2-CH2 + 42 43 1 0.15300 334720. ; CH2-CH2 + 43 44 1 0.15300 334720. ; CH2-CH2 + 44 45 1 0.15300 334720. ; CH2-CH2 + 45 46 1 0.15300 334720. ; CH2-CH2 + 46 47 1 0.15300 334720. ; CH2-CH2 + 47 48 1 0.15300 334720. ; CH2-CH2 + 48 49 1 0.15300 334720. ; CH2-CH2 + 49 50 1 0.15300 334720. ; CH2-CH3 + + +[ pairs ] +; ai aj funct c0 c1 ; pair type in ffgmxnb.itp + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 33 1 + 12 15 1 + 12 16 1 + 12 34 1 + 12 36 1 + 13 17 1 + 13 18 1 + 13 35 1 + 13 37 1 + 14 19 1 + 14 34 1 + 14 36 1 + 15 17 1 + 15 33 1 + 15 18 1 + 16 20 1 + 16 33 1 + 17 19 1 + 33 38 1 + 34 37 1 + 35 36 1 + 36 39 1 + +[ angles ] +; ai aj ak funct th0 cth ; angletype (ffgmx) + 1 4 2 1 109.500 334.720 ; used: H-NL-H + 1 4 3 1 109.500 334.720 ; used: H-NL-H + 1 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 2 4 3 1 109.500 334.720 ; used: H-NL-H + 2 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 3 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 4 5 6 1 109.500 460.240 ; NL-CH2-CH2 + 5 6 7 1 107.900 460.240 ; CH2-CH2-OS + 6 7 8 1 120.000 397.480 ; CH2-OS-P + 7 8 9 1 109.600 397.480 ; OS-P-OM + 7 8 10 1 109.600 397.480 ; OS-P-OM + 7 8 11 1 103.000 397.480 ; OS-P-OS + 8 11 12 1 120.000 397.480 ; P-OS-CH2 + 9 8 10 1 120.000 585.760 ; OM-P-OM + 9 8 11 1 109.600 397.480 ; OM-P-OS + 10 8 11 1 109.600 397.480 ; OM-P-OS + 11 12 13 1 111.000 460.240 ; OS-CH2-CH1 + 12 13 14 1 109.500 460.240 ; CH2-CH1-N + 12 13 33 1 109.500 460.240 ; CH2-CH1-CH2 + 13 14 15 1 115.000 376.560 ; CH1-N-H + 13 14 16 1 122.000 502.080 ; CH1-N-C + 13 33 34 1 109.500 460.240 ; CH1-CH1-OA + 13 33 36 1 111.000 460.240 ; CH1-CH1-CH1 + 14 16 17 1 124.000 502.080 ; N-C=O + 14 16 18 1 115.000 502.080 ; N-C-CH2 + 14 13 33 1 109.500 460.240 ; N-CH1-CH2 + 15 14 16 1 123.000 292.880 ; H-N-C + 16 18 19 1 111.000 460.240 ; C-CH2-CH2 + 17 16 18 1 121.000 502.080 ; O=C-CH2 + 18 19 20 1 111.000 460.240 ; CH2-CH2-CH2 + 19 20 21 1 111.000 460.240 ; CH2-CH2-CH2 + 20 21 22 1 111.000 460.240 ; CH2-CH2-CH2 + 21 22 23 1 111.000 460.240 ; CH2-CH2-CH2 + 22 23 24 1 111.000 460.240 ; CH2-CH2-CH2 + 23 24 25 1 111.000 460.240 ; CH2-CH2-CH2 + 24 25 26 1 111.000 460.240 ; CH2-CH2-CH2 + 25 26 27 1 111.000 460.240 ; CH2-CH2-CH2 + 26 27 28 1 111.000 460.240 ; CH2-CH2-CH2 + 27 28 29 1 111.000 460.240 ; CH2-CH2-CH2 + 28 29 30 1 111.000 460.240 ; CH2-CH2-CH2 + 29 30 31 1 111.000 460.240 ; CH2-CH2-CH2 + 30 31 32 1 111.000 460.240 ; CH2-CH2-CH3 + 33 34 35 1 109.500 397.480 ; CH2-OA-HO + 33 36 37 1 120.000 502.080 ; CH1-CH1=CH1 (popc.itp) + 34 33 36 1 109.500 460.240 ; OA-CH2-CH1 + 36 37 38 1 120.000 502.080 ; CH1=CH1-CH2 (popc.itp) + 37 38 39 1 111.000 460.240 ; CH1-CH2-CH2 + 38 39 40 1 111.000 460.240 ; CH2-CH2-CH2 + 39 40 41 1 111.000 460.240 ; CH2-CH2-CH2 + 40 41 42 1 111.000 460.240 ; CH2-CH2-CH2 + 41 42 43 1 111.000 460.240 ; CH2-CH2-CH2 + 42 43 44 1 111.000 460.240 ; CH2-CH2-CH2 + 43 44 45 1 111.000 460.240 ; CH2-CH2-CH2 + 44 45 46 1 111.000 460.240 ; CH2-CH2-CH2 + 45 46 47 1 111.000 460.240 ; CH2-CH2-CH2 + 46 47 48 1 111.000 460.240 ; CH2-CH2-CH2 + 47 48 49 1 111.000 460.240 ; CH2-CH2-CH2 + 48 49 50 1 111.000 460.240 ; CH2-CH2-CH2 + +[ dihedrals ] ; propers +; ai aj ak al funct phi0 cp mult ; type in ffgmx + 1 4 5 6 1 0.000 3.766 3 ; NL-CH2 + 4 5 6 7 1 0.000 5.858 3 ; CH2-CH2 + 5 6 7 8 1 0.000 3.766 3 ; CH2-OS + 6 7 8 9 1 0.000 1.046 3 ; OS-P + 6 7 8 9 1 0.000 3.138 2 ; OS-P + 7 8 11 12 1 0.000 1.046 3 ; P-OS + 7 8 11 12 1 0.000 3.138 2 ; P-OS + 8 11 12 13 1 0.000 3.766 3 ; OS-CH2 + 11 12 13 14 1 0.000 5.858 3 ; CH2-CH1 + 12 13 14 15 1 180.000 0.418 6 ; CH1-N + 13 14 16 18 1 180.000 33.472 2 ; N-C + 14 16 18 19 1 0.000 0.418 6 ; C-CH2 + 16 18 19 20 1 0.000 5.92 3 ; CH2-CH2 + 18 19 20 21 1 0.000 5.92 3 ; CH2-CH2 + 19 20 21 22 1 0.000 5.92 3 ; CH2-CH2 + 20 21 22 23 1 0.000 5.92 3 ; CH2-CH2 + 21 22 23 24 1 0.000 5.92 3 ; CH2-CH2 + 22 23 24 25 1 0.000 5.92 3 ; CH2-CH2 + 23 24 25 26 1 0.000 5.92 3 ; CH2-CH2 + 24 25 26 27 1 0.000 5.92 3 ; CH2-CH2 + 25 26 27 28 1 0.000 5.92 3 ; CH2-CH2 + 26 27 28 29 1 0.000 5.92 3 ; CH2-CH2 + 27 28 29 30 1 0.000 5.92 3 ; CH2-CH2 + 28 29 30 31 1 0.000 5.92 3 ; CH2-CH2 + 29 30 31 32 1 0.000 5.92 3 ; CH2-CH2 + 13 33 34 35 1 0.000 1.255 3 ; CH2-OA + 13 33 36 37 1 0.000 5.858 3 ; CH2-CH1 + 36 37 38 39 1 0.000 5.858 3 ; CH1-CH2 + 37 38 39 40 1 0.000 5.92 3 ; CH2-CH2 + 38 39 40 41 1 0.000 5.92 3 ; CH2-CH2 + 39 40 41 42 1 0.000 5.92 3 ; CH2-CH2 + 40 41 42 43 1 0.000 5.92 3 ; CH2-CH2 + 41 42 43 44 1 0.000 5.92 3 ; CH2-CH2 + 42 43 44 45 1 0.000 5.92 3 ; CH2-CH2 + 43 44 45 46 1 0.000 5.92 3 ; CH2-CH2 + 44 45 46 47 1 0.000 5.92 3 ; CH2-CH2 + 45 46 47 48 1 0.000 5.92 3 ; CH2-CH2 + 46 47 48 49 1 0.000 5.92 3 ; CH2-CH2 + 47 48 49 50 1 0.000 5.92 3 ; CH2-CH2 + +[ dihedrals ] ; impropers +; ai aj ak al funct q0 cq + 16 18 14 17 2 0.000 167.360 ; peptide bond + 14 16 13 15 2 0.000 167.360 ; peptide bond + 13 12 14 33 2 35.264 334.720 ; tetra-C (from ALA) + 33 13 34 36 2 35.264 334.720 ; tetra-C (from 1-lauroyl-glyc) + 14 13 34 33 2 0.000 167.360 ; D-erythro + 33 38 36 37 2 0.000 167.360 ; CH1=CH1 (trans) + + + +; Include chain topologies +; +; File 'protein_Protein_chain_A.itp' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a include topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LYS rtp LYSH q +2.0 + 1 NL_ 1 LYS N 1 0.129 14.0067 ; qtot 0.129 + 2 H_ 1 LYS H1 1 0.248 1.008 ; qtot 0.377 + 3 H_ 1 LYS H2 1 0.248 1.008 ; qtot 0.625 + 4 H_ 1 LYS H3 1 0.248 1.008 ; qtot 0.873 + 5 CH1_ 1 LYS CA 2 0.127 13.019 ; qtot 1 + 6 CH2_ 1 LYS CB 2 0 14.027 ; qtot 1 + 7 CH2_ 1 LYS CG 3 0 14.027 ; qtot 1 + 8 CH2_ 1 LYS CD 3 0 14.027 ; qtot 1 + 9 CH2_ 1 LYS CE 4 0.127 14.027 ; qtot 1.127 + 10 NL_ 1 LYS NZ 4 0.129 14.0067 ; qtot 1.256 + 11 H_ 1 LYS HZ1 4 0.248 1.008 ; qtot 1.504 + 12 H_ 1 LYS HZ2 4 0.248 1.008 ; qtot 1.752 + 13 H_ 1 LYS HZ3 4 0.248 1.008 ; qtot 2 + 14 C_ 1 LYS C 5 0.45 12.011 ; qtot 2.45 + 15 O_ 1 LYS O 5 -0.45 15.9994 ; qtot 2 +; residue 2 ILE_ rtp ILE q 0.0 + 16 N_ 2 ILE N 6 -0.31 14.0067 ; qtot 1.69 + 17 H_ 2 ILE H 6 0.31 1.008 ; qtot 2 + 18 CH1_ 2 ILE CA 7 0 13.019 ; qtot 2 + 19 CH1_ 2 ILE CB 8 0 13.019 ; qtot 2 + 20 CH2_ 2 ILE CG1 8 0 14.027 ; qtot 2 + 21 CH3_ 2 ILE CG2 8 0 15.035 ; qtot 2 + 22 CH3_ 2 ILE CD 8 0 15.035 ; qtot 2 + 23 C_ 2 ILE C 9 0.45 12.011 ; qtot 2.45 + 24 O_ 2 ILE O 9 -0.45 15.9994 ; qtot 2 +; residue 3 PRO_ rtp PRO q 0.0 + 25 N_ 3 PRO N 10 0 14.0067 ; qtot 2 + 26 CH1_ 3 PRO CA 11 0 13.019 ; qtot 2 + 27 CH2r_ 3 PRO CB 11 0 14.027 ; qtot 2 + 28 CH2r_ 3 PRO CG 12 0 14.027 ; qtot 2 + 29 CH2r_ 3 PRO CD 12 0 14.027 ; qtot 2 + 30 C_ 3 PRO C 13 0.45 12.011 ; qtot 2.45 + 31 O_ 3 PRO O 13 -0.45 15.9994 ; qtot 2 +; residue 4 SER_ rtp SER q 0.0 + 32 N_ 4 SER N 14 -0.31 14.0067 ; qtot 1.69 + 33 H_ 4 SER H 14 0.31 1.008 ; qtot 2 + 34 CH1_ 4 SER CA 15 0 13.019 ; qtot 2 + 35 CH2_ 4 SER CB 16 0.266 14.027 ; qtot 2.266 + 36 OA_ 4 SER OG 16 -0.674 15.9994 ; qtot 1.592 + 37 H_ 4 SER HG 16 0.408 1.008 ; qtot 2 + 38 C_ 4 SER C 17 0.45 12.011 ; qtot 2.45 + 39 O_ 4 SER O 17 -0.45 15.9994 ; qtot 2 +; residue 5 ILE_ rtp ILE q 0.0 + 40 N_ 5 ILE N 18 -0.31 14.0067 ; qtot 1.69 + 41 H_ 5 ILE H 18 0.31 1.008 ; qtot 2 + 42 CH1_ 5 ILE CA 19 0 13.019 ; qtot 2 + 43 CH1_ 5 ILE CB 20 0 13.019 ; qtot 2 + 44 CH2_ 5 ILE CG1 20 0 14.027 ; qtot 2 + 45 CH3_ 5 ILE CG2 20 0 15.035 ; qtot 2 + 46 CH3_ 5 ILE CD 20 0 15.035 ; qtot 2 + 47 C_ 5 ILE C 21 0.45 12.011 ; qtot 2.45 + 48 O_ 5 ILE O 21 -0.45 15.9994 ; qtot 2 +; residue 6 ALA_ rtp ALA q 0.0 + 49 N_ 6 ALA N 22 -0.31 14.0067 ; qtot 1.69 + 50 H_ 6 ALA H 22 0.31 1.008 ; qtot 2 + 51 CH1_ 6 ALA CA 23 0 13.019 ; qtot 2 + 52 CH3_ 6 ALA CB 23 0 15.035 ; qtot 2 + 53 C_ 6 ALA C 24 0.45 12.011 ; qtot 2.45 + 54 O_ 6 ALA O 24 -0.45 15.9994 ; qtot 2 +; residue 7 THR_ rtp THR q 0.0 + 55 N_ 7 THR N 25 -0.31 14.0067 ; qtot 1.69 + 56 H_ 7 THR H 25 0.31 1.008 ; qtot 2 + 57 CH1_ 7 THR CA 26 0 13.019 ; qtot 2 + 58 CH1_ 7 THR CB 27 0.266 13.019 ; qtot 2.266 + 59 OA_ 7 THR OG1 27 -0.674 15.9994 ; qtot 1.592 + 60 H_ 7 THR HG1 27 0.408 1.008 ; qtot 2 + 61 CH3_ 7 THR CG2 28 0 15.035 ; qtot 2 + 62 C_ 7 THR C 29 0.45 12.011 ; qtot 2.45 + 63 O_ 7 THR O 29 -0.45 15.9994 ; qtot 2 +; residue 8 GLY_ rtp GLY q 0.0 + 64 N_ 8 GLY N 30 -0.31 14.0067 ; qtot 1.69 + 65 H_ 8 GLY H 30 0.31 1.008 ; qtot 2 + 66 CH2_ 8 GLY CA 31 0 14.027 ; qtot 2 + 67 C_ 8 GLY C 32 0.45 12.011 ; qtot 2.45 + 68 O_ 8 GLY O 32 -0.45 15.9994 ; qtot 2 +; residue 9 MET_ rtp MET q 0.0 + 69 N_ 9 MET N 33 -0.31 14.0067 ; qtot 1.69 + 70 H_ 9 MET H 33 0.31 1.008 ; qtot 2 + 71 CH1_ 9 MET CA 34 0 13.019 ; qtot 2 + 72 CH2_ 9 MET CB 34 0 14.027 ; qtot 2 + 73 CH2_ 9 MET CG 35 0.241 14.027 ; qtot 2.241 + 74 S_ 9 MET SD 35 -0.482 32.06 ; qtot 1.759 + 75 CH3_ 9 MET CE 35 0.241 15.035 ; qtot 2 + 76 C_ 9 MET C 36 0.45 12.011 ; qtot 2.45 + 77 O_ 9 MET O 36 -0.45 15.9994 ; qtot 2 +; residue 10 VAL_ rtp VAL q 0.0 + 78 N_ 10 VAL N 37 -0.31 14.0067 ; qtot 1.69 + 79 H_ 10 VAL H 37 0.31 1.008 ; qtot 2 + 80 CH1_ 10 VAL CA 38 0 13.019 ; qtot 2 + 81 CH1_ 10 VAL CB 38 0 13.019 ; qtot 2 + 82 CH3_ 10 VAL CG1 38 0 15.035 ; qtot 2 + 83 CH3_ 10 VAL CG2 38 0 15.035 ; qtot 2 + 84 C_ 10 VAL C 39 0.45 12.011 ; qtot 2.45 + 85 O_ 10 VAL O 39 -0.45 15.9994 ; qtot 2 +; residue 11 GLY_ rtp GLY q 0.0 + 86 N_ 11 GLY N 40 -0.31 14.0067 ; qtot 1.69 + 87 H_ 11 GLY H 40 0.31 1.008 ; qtot 2 + 88 CH2_ 11 GLY CA 41 0 14.027 ; qtot 2 + 89 C_ 11 GLY C 42 0.45 12.011 ; qtot 2.45 + 90 O_ 11 GLY O 42 -0.45 15.9994 ; qtot 2 +; residue 12 ALA_ rtp ALA q 0.0 + 91 N_ 12 ALA N 43 -0.31 14.0067 ; qtot 1.69 + 92 H_ 12 ALA H 43 0.31 1.008 ; qtot 2 + 93 CH1_ 12 ALA CA 44 0 13.019 ; qtot 2 + 94 CH3_ 12 ALA CB 44 0 15.035 ; qtot 2 + 95 C_ 12 ALA C 45 0.45 12.011 ; qtot 2.45 + 96 O_ 12 ALA O 45 -0.45 15.9994 ; qtot 2 +; residue 13 LEU_ rtp LEU q 0.0 + 97 N_ 13 LEU N 46 -0.31 14.0067 ; qtot 1.69 + 98 H_ 13 LEU H 46 0.31 1.008 ; qtot 2 + 99 CH1_ 13 LEU CA 47 0 13.019 ; qtot 2 + 100 CH2_ 13 LEU CB 47 0 14.027 ; qtot 2 + 101 CH1_ 13 LEU CG 48 0 13.019 ; qtot 2 + 102 CH3_ 13 LEU CD1 48 0 15.035 ; qtot 2 + 103 CH3_ 13 LEU CD2 48 0 15.035 ; qtot 2 + 104 C_ 13 LEU C 49 0.45 12.011 ; qtot 2.45 + 105 O_ 13 LEU O 49 -0.45 15.9994 ; qtot 2 +; residue 14 LEU_ rtp LEU q 0.0 + 106 N_ 14 LEU N 50 -0.31 14.0067 ; qtot 1.69 + 107 H_ 14 LEU H 50 0.31 1.008 ; qtot 2 + 108 CH1_ 14 LEU CA 51 0 13.019 ; qtot 2 + 109 CH2_ 14 LEU CB 51 0 14.027 ; qtot 2 + 110 CH1_ 14 LEU CG 52 0 13.019 ; qtot 2 + 111 CH3_ 14 LEU CD1 52 0 15.035 ; qtot 2 + 112 CH3_ 14 LEU CD2 52 0 15.035 ; qtot 2 + 113 C_ 14 LEU C 53 0.45 12.011 ; qtot 2.45 + 114 O_ 14 LEU O 53 -0.45 15.9994 ; qtot 2 +; residue 15 LEU_ rtp LEU q 0.0 + 115 N_ 15 LEU N 54 -0.31 14.0067 ; qtot 1.69 + 116 H_ 15 LEU H 54 0.31 1.008 ; qtot 2 + 117 CH1_ 15 LEU CA 55 0 13.019 ; qtot 2 + 118 CH2_ 15 LEU CB 55 0 14.027 ; qtot 2 + 119 CH1_ 15 LEU CG 56 0 13.019 ; qtot 2 + 120 CH3_ 15 LEU CD1 56 0 15.035 ; qtot 2 + 121 CH3_ 15 LEU CD2 56 0 15.035 ; qtot 2 + 122 C_ 15 LEU C 57 0.45 12.011 ; qtot 2.45 + 123 O_ 15 LEU O 57 -0.45 15.9994 ; qtot 2 +; residue 16 LEU_ rtp LEU q 0.0 + 124 N_ 16 LEU N 58 -0.31 14.0067 ; qtot 1.69 + 125 H_ 16 LEU H 58 0.31 1.008 ; qtot 2 + 126 CH1_ 16 LEU CA 59 0 13.019 ; qtot 2 + 127 CH2_ 16 LEU CB 59 0 14.027 ; qtot 2 + 128 CH1_ 16 LEU CG 60 0 13.019 ; qtot 2 + 129 CH3_ 16 LEU CD1 60 0 15.035 ; qtot 2 + 130 CH3_ 16 LEU CD2 60 0 15.035 ; qtot 2 + 131 C_ 16 LEU C 61 0.45 12.011 ; qtot 2.45 + 132 O_ 16 LEU O 61 -0.45 15.9994 ; qtot 2 +; residue 17 LEU_ rtp LEU q 0.0 + 133 N_ 17 LEU N 62 -0.31 14.0067 ; qtot 1.69 + 134 H_ 17 LEU H 62 0.31 1.008 ; qtot 2 + 135 CH1_ 17 LEU CA 63 0 13.019 ; qtot 2 + 136 CH2_ 17 LEU CB 63 0 14.027 ; qtot 2 + 137 CH1_ 17 LEU CG 64 0 13.019 ; qtot 2 + 138 CH3_ 17 LEU CD1 64 0 15.035 ; qtot 2 + 139 CH3_ 17 LEU CD2 64 0 15.035 ; qtot 2 + 140 C_ 17 LEU C 65 0.45 12.011 ; qtot 2.45 + 141 O_ 17 LEU O 65 -0.45 15.9994 ; qtot 2 +; residue 18 VAL_ rtp VAL q 0.0 + 142 N_ 18 VAL N 66 -0.31 14.0067 ; qtot 1.69 + 143 H_ 18 VAL H 66 0.31 1.008 ; qtot 2 + 144 CH1_ 18 VAL CA 67 0 13.019 ; qtot 2 + 145 CH1_ 18 VAL CB 67 0 13.019 ; qtot 2 + 146 CH3_ 18 VAL CG1 67 0 15.035 ; qtot 2 + 147 CH3_ 18 VAL CG2 67 0 15.035 ; qtot 2 + 148 C_ 18 VAL C 68 0.45 12.011 ; qtot 2.45 + 149 O_ 18 VAL O 68 -0.45 15.9994 ; qtot 2 +; residue 19 VAL_ rtp VAL q 0.0 + 150 N_ 19 VAL N 69 -0.31 14.0067 ; qtot 1.69 + 151 H_ 19 VAL H 69 0.31 1.008 ; qtot 2 + 152 CH1_ 19 VAL CA 70 0 13.019 ; qtot 2 + 153 CH1_ 19 VAL CB 70 0 13.019 ; qtot 2 + 154 CH3_ 19 VAL CG1 70 0 15.035 ; qtot 2 + 155 CH3_ 19 VAL CG2 70 0 15.035 ; qtot 2 + 156 C_ 19 VAL C 71 0.45 12.011 ; qtot 2.45 + 157 O_ 19 VAL O 71 -0.45 15.9994 ; qtot 2 +; residue 20 ALA_ rtp ALA q 0.0 + 158 N_ 20 ALA N 72 -0.31 14.0067 ; qtot 1.69 + 159 H_ 20 ALA H 72 0.31 1.008 ; qtot 2 + 160 CH1_ 20 ALA CA 73 0 13.019 ; qtot 2 + 161 CH3_ 20 ALA CB 73 0 15.035 ; qtot 2 + 162 C_ 20 ALA C 74 0.45 12.011 ; qtot 2.45 + 163 O_ 20 ALA O 74 -0.45 15.9994 ; qtot 2 +; residue 21 LEU_ rtp LEU q 0.0 + 164 N_ 21 LEU N 75 -0.31 14.0067 ; qtot 1.69 + 165 H_ 21 LEU H 75 0.31 1.008 ; qtot 2 + 166 CH1_ 21 LEU CA 76 0 13.019 ; qtot 2 + 167 CH2_ 21 LEU CB 76 0 14.027 ; qtot 2 + 168 CH1_ 21 LEU CG 77 0 13.019 ; qtot 2 + 169 CH3_ 21 LEU CD1 77 0 15.035 ; qtot 2 + 170 CH3_ 21 LEU CD2 77 0 15.035 ; qtot 2 + 171 C_ 21 LEU C 78 0.45 12.011 ; qtot 2.45 + 172 O_ 21 LEU O 78 -0.45 15.9994 ; qtot 2 +; residue 22 GLY_ rtp GLY q 0.0 + 173 N_ 22 GLY N 79 -0.31 14.0067 ; qtot 1.69 + 174 H_ 22 GLY H 79 0.31 1.008 ; qtot 2 + 175 CH2_ 22 GLY CA 80 0 14.027 ; qtot 2 + 176 C_ 22 GLY C 81 0.45 12.011 ; qtot 2.45 + 177 O_ 22 GLY O 81 -0.45 15.9994 ; qtot 2 +; residue 23 ILE_ rtp ILE q 0.0 + 178 N_ 23 ILE N 82 -0.31 14.0067 ; qtot 1.69 + 179 H_ 23 ILE H 82 0.31 1.008 ; qtot 2 + 180 CH1_ 23 ILE CA 83 0 13.019 ; qtot 2 + 181 CH1_ 23 ILE CB 84 0 13.019 ; qtot 2 + 182 CH2_ 23 ILE CG1 84 0 14.027 ; qtot 2 + 183 CH3_ 23 ILE CG2 84 0 15.035 ; qtot 2 + 184 CH3_ 23 ILE CD 84 0 15.035 ; qtot 2 + 185 C_ 23 ILE C 85 0.45 12.011 ; qtot 2.45 + 186 O_ 23 ILE O 85 -0.45 15.9994 ; qtot 2 +; residue 24 GLY_ rtp GLY q 0.0 + 187 N_ 24 GLY N 86 -0.31 14.0067 ; qtot 1.69 + 188 H_ 24 GLY H 86 0.31 1.008 ; qtot 2 + 189 CH2_ 24 GLY CA 87 0 14.027 ; qtot 2 + 190 C_ 24 GLY C 88 0.45 12.011 ; qtot 2.45 + 191 O_ 24 GLY O 88 -0.45 15.9994 ; qtot 2 +; residue 25 LEU_ rtp LEU q 0.0 + 192 N_ 25 LEU N 89 -0.31 14.0067 ; qtot 1.69 + 193 H_ 25 LEU H 89 0.31 1.008 ; qtot 2 + 194 CH1_ 25 LEU CA 90 0 13.019 ; qtot 2 + 195 CH2_ 25 LEU CB 90 0 14.027 ; qtot 2 + 196 CH1_ 25 LEU CG 91 0 13.019 ; qtot 2 + 197 CH3_ 25 LEU CD1 91 0 15.035 ; qtot 2 + 198 CH3_ 25 LEU CD2 91 0 15.035 ; qtot 2 + 199 C_ 25 LEU C 92 0.45 12.011 ; qtot 2.45 + 200 O_ 25 LEU O 92 -0.45 15.9994 ; qtot 2 +; residue 26 PHE_ rtp PHE q 0.0 + 201 N_ 26 PHE N 93 -0.31 14.0067 ; qtot 1.69 + 202 H_ 26 PHE H 93 0.31 1.008 ; qtot 2 + 203 CH1_ 26 PHE CA 94 0 13.019 ; qtot 2 + 204 CH2_ 26 PHE CB 94 0 14.027 ; qtot 2 + 205 C_ 26 PHE CG 94 0 12.011 ; qtot 2 + 206 C_ 26 PHE CD1 95 -0.14 12.011 ; qtot 1.86 + 207 HC_ 26 PHE HD1 95 0.14 1.008 ; qtot 2 + 208 C_ 26 PHE CD2 96 -0.14 12.011 ; qtot 1.86 + 209 HC_ 26 PHE HD2 96 0.14 1.008 ; qtot 2 + 210 C_ 26 PHE CE1 97 -0.14 12.011 ; qtot 1.86 + 211 HC_ 26 PHE HE1 97 0.14 1.008 ; qtot 2 + 212 C_ 26 PHE CE2 98 -0.14 12.011 ; qtot 1.86 + 213 HC_ 26 PHE HE2 98 0.14 1.008 ; qtot 2 + 214 C_ 26 PHE CZ 99 -0.14 12.011 ; qtot 1.86 + 215 HC_ 26 PHE HZ 99 0.14 1.008 ; qtot 2 + 216 C_ 26 PHE C 100 0.45 12.011 ; qtot 2.45 + 217 O_ 26 PHE O 100 -0.45 15.9994 ; qtot 2 +; residue 27 MET_ rtp MET q 0.0 + 218 N_ 27 MET N 101 -0.31 14.0067 ; qtot 1.69 + 219 H_ 27 MET H 101 0.31 1.008 ; qtot 2 + 220 CH1_ 27 MET CA 102 0 13.019 ; qtot 2 + 221 CH2_ 27 MET CB 102 0 14.027 ; qtot 2 + 222 CH2_ 27 MET CG 103 0.241 14.027 ; qtot 2.241 + 223 S_ 27 MET SD 103 -0.482 32.06 ; qtot 1.759 + 224 CH3_ 27 MET CE 103 0.241 15.035 ; qtot 2 + 225 C_ 27 MET C 104 0.45 12.011 ; qtot 2.45 + 226 O_ 27 MET O 104 -0.45 15.9994 ; qtot 2 +; residue 28 ARG_ rtp ARG q +1.0 + 227 N_ 28 ARG N 105 -0.31 14.0067 ; qtot 1.69 + 228 H_ 28 ARG H 105 0.31 1.008 ; qtot 2 + 229 CH1_ 28 ARG CA 106 0 13.019 ; qtot 2 + 230 CH2_ 28 ARG CB 106 0 14.027 ; qtot 2 + 231 CH2_ 28 ARG CG 106 0 14.027 ; qtot 2 + 232 CH2_ 28 ARG CD 107 0.09 14.027 ; qtot 2.09 + 233 NE_ 28 ARG NE 107 -0.11 14.0067 ; qtot 1.98 + 234 H_ 28 ARG HE 107 0.24 1.008 ; qtot 2.22 + 235 C_ 28 ARG CZ 107 0.34 12.011 ; qtot 2.56 + 236 NZ_ 28 ARG NH1 107 -0.26 14.0067 ; qtot 2.3 + 237 H_ 28 ARG HH11 107 0.24 1.008 ; qtot 2.54 + 238 H_ 28 ARG HH12 107 0.24 1.008 ; qtot 2.78 + 239 NZ_ 28 ARG NH2 107 -0.26 14.0067 ; qtot 2.52 + 240 H_ 28 ARG HH21 107 0.24 1.008 ; qtot 2.76 + 241 H_ 28 ARG HH22 107 0.24 1.008 ; qtot 3 + 242 C_ 28 ARG C 108 0.45 12.011 ; qtot 3.45 + 243 O_ 28 ARG O 108 -0.45 15.9994 ; qtot 3 +; residue 29 ARG_ rtp ARG q +1.0 + 244 N_ 29 ARG N 109 -0.31 14.0067 ; qtot 2.69 + 245 H_ 29 ARG H 109 0.31 1.008 ; qtot 3 + 246 CH1_ 29 ARG CA 110 0 13.019 ; qtot 3 + 247 CH2_ 29 ARG CB 110 0 14.027 ; qtot 3 + 248 CH2_ 29 ARG CG 110 0 14.027 ; qtot 3 + 249 CH2_ 29 ARG CD 111 0.09 14.027 ; qtot 3.09 + 250 NE_ 29 ARG NE 111 -0.11 14.0067 ; qtot 2.98 + 251 H_ 29 ARG HE 111 0.24 1.008 ; qtot 3.22 + 252 C_ 29 ARG CZ 111 0.34 12.011 ; qtot 3.56 + 253 NZ_ 29 ARG NH1 111 -0.26 14.0067 ; qtot 3.3 + 254 H_ 29 ARG HH11 111 0.24 1.008 ; qtot 3.54 + 255 H_ 29 ARG HH12 111 0.24 1.008 ; qtot 3.78 + 256 NZ_ 29 ARG NH2 111 -0.26 14.0067 ; qtot 3.52 + 257 H_ 29 ARG HH21 111 0.24 1.008 ; qtot 3.76 + 258 H_ 29 ARG HH22 111 0.24 1.008 ; qtot 4 + 259 C_ 29 ARG C 112 0.45 12.011 ; qtot 4.45 + 260 O_ 29 ARG O 112 -0.45 15.9994 ; qtot 4 +; residue 30 ARG_ rtp ARG q 0.0 + 261 N_ 30 ARG N 113 -0.31 14.0067 ; qtot 3.69 + 262 H_ 30 ARG H 113 0.31 1.008 ; qtot 4 + 263 CH1_ 30 ARG CA 114 0 13.019 ; qtot 4 + 264 CH2_ 30 ARG CB 114 0 14.027 ; qtot 4 + 265 CH2_ 30 ARG CG 114 0 14.027 ; qtot 4 + 266 CH2_ 30 ARG CD 115 0.09 14.027 ; qtot 4.09 + 267 NE_ 30 ARG NE 115 -0.11 14.0067 ; qtot 3.98 + 268 H_ 30 ARG HE 115 0.24 1.008 ; qtot 4.22 + 269 C_ 30 ARG CZ 115 0.34 12.011 ; qtot 4.56 + 270 NZ_ 30 ARG NH1 115 -0.26 14.0067 ; qtot 4.3 + 271 H_ 30 ARG HH11 115 0.24 1.008 ; qtot 4.54 + 272 H_ 30 ARG HH12 115 0.24 1.008 ; qtot 4.78 + 273 NZ_ 30 ARG NH2 115 -0.26 14.0067 ; qtot 4.52 + 274 H_ 30 ARG HH21 115 0.24 1.008 ; qtot 4.76 + 275 H_ 30 ARG HH22 115 0.24 1.008 ; qtot 5 + 276 C_ 30 ARG C 116 0.27 12.011 ; qtot 5.27 + 277 OM_ 30 ARG O1 116 -0.635 15.9994 ; qtot 4.635 + 278 OM_ 30 ARG O2 116 -0.635 15.9994 ; qtot 4 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.8700e+07 + 1 3 2 0.1000 1.8700e+07 + 1 4 2 0.1000 1.8700e+07 + 1 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 5 14 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1470 8.7100e+06 + 10 11 2 0.1000 1.8700e+07 + 10 12 2 0.1000 1.8700e+07 + 10 13 2 0.1000 1.8700e+07 + 14 15 2 0.1230 1.6600e+07 + 14 16 2 0.1330 1.1800e+07 + 16 17 2 0.1000 1.8700e+07 + 16 18 2 0.1470 8.7100e+06 + 18 19 2 0.1530 7.1500e+06 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167.42309 + 158 156 160 159 2 0.0 167.42309 + 160 158 162 161 2 35.26439 334.84617 + 162 160 164 163 2 0.0 167.42309 + 164 162 166 165 2 0.0 167.42309 + 166 164 171 167 2 35.26439 334.84617 + 167 169 170 168 2 35.26439 334.84617 + 171 166 173 172 2 0.0 167.42309 + 173 171 175 174 2 0.0 167.42309 + 176 175 178 177 2 0.0 167.42309 + 178 176 180 179 2 0.0 167.42309 + 180 178 185 181 2 35.26439 334.84617 + 180 183 182 181 2 35.26439 334.84617 + 185 180 187 186 2 0.0 167.42309 + 187 185 189 188 2 0.0 167.42309 + 190 189 192 191 2 0.0 167.42309 + 192 190 194 193 2 0.0 167.42309 + 194 192 199 195 2 35.26439 334.84617 + 195 197 198 196 2 35.26439 334.84617 + 199 194 201 200 2 0.0 167.42309 + 201 199 203 202 2 0.0 167.42309 + 203 201 216 204 2 35.26439 334.84617 + 204 208 206 205 2 0.0 167.42309 + 205 206 210 214 2 0.0 167.42309 + 205 208 212 214 2 0.0 167.42309 + 206 205 210 207 2 0.0 167.42309 + 206 205 208 212 2 0.0 167.42309 + 206 210 214 212 2 0.0 167.42309 + 208 205 212 209 2 0.0 167.42309 + 208 205 206 210 2 0.0 167.42309 + 208 212 214 210 2 0.0 167.42309 + 210 214 206 211 2 0.0 167.42309 + 212 214 208 213 2 0.0 167.42309 + 214 210 212 215 2 0.0 167.42309 + 216 203 218 217 2 0.0 167.42309 + 218 216 220 219 2 0.0 167.42309 + 220 218 225 221 2 35.26439 334.84617 + 225 220 227 226 2 0.0 167.42309 + 227 225 229 228 2 0.0 167.42309 + 229 227 242 230 2 35.26439 334.84617 + 233 232 235 234 2 0.0 167.42309 + 233 239 236 235 2 0.0 167.42309 + 235 238 237 236 2 0.0 167.42309 + 235 241 240 239 2 0.0 167.42309 + 242 229 244 243 2 0.0 167.42309 + 244 242 246 245 2 0.0 167.42309 + 246 244 259 247 2 35.26439 334.84617 + 250 249 252 251 2 0.0 167.42309 + 250 256 253 252 2 0.0 167.42309 + 252 255 254 253 2 0.0 167.42309 + 252 258 257 256 2 0.0 167.42309 + 259 246 261 260 2 0.0 167.42309 + 261 259 263 262 2 0.0 167.42309 + 263 261 276 264 2 35.26439 334.84617 + 267 266 269 268 2 0.0 167.42309 + 267 273 270 269 2 0.0 167.42309 + 269 272 271 270 2 0.0 167.42309 + 269 275 274 273 2 0.0 167.42309 + 276 263 278 277 2 0.0 167.42309 + +; Include Position restraint file +; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000 + +[ position_restraints ] +; i funct fcx fcy fcz + 66 1 400 400 0 + 88 1 400 400 0 + 220 1 400 400 0 + +; +; File 'protein_Protein_chain_B.itp' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a include topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +[ moleculetype ] +; Name nrexcl +Protein_chain_B 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 31 LYS rtp LYSH q +2.0 + 1 NL_ 31 LYS N 1 0.129 14.0067 ; qtot 0.129 + 2 H_ 31 LYS H1 1 0.248 1.008 ; qtot 0.377 + 3 H_ 31 LYS H2 1 0.248 1.008 ; qtot 0.625 + 4 H_ 31 LYS H3 1 0.248 1.008 ; qtot 0.873 + 5 CH1_ 31 LYS CA 2 0.127 13.019 ; qtot 1 + 6 CH2_ 31 LYS CB 2 0 14.027 ; qtot 1 + 7 CH2_ 31 LYS CG 3 0 14.027 ; qtot 1 + 8 CH2_ 31 LYS CD 3 0 14.027 ; qtot 1 + 9 CH2_ 31 LYS CE 4 0.127 14.027 ; qtot 1.127 + 10 NL_ 31 LYS NZ 4 0.129 14.0067 ; qtot 1.256 + 11 H_ 31 LYS HZ1 4 0.248 1.008 ; qtot 1.504 + 12 H_ 31 LYS HZ2 4 0.248 1.008 ; qtot 1.752 + 13 H_ 31 LYS HZ3 4 0.248 1.008 ; qtot 2 + 14 C_ 31 LYS C 5 0.45 12.011 ; qtot 2.45 + 15 O_ 31 LYS O 5 -0.45 15.9994 ; qtot 2 +; residue 32 ILE_ rtp ILE q 0.0 + 16 N_ 32 ILE N 6 -0.31 14.0067 ; qtot 1.69 + 17 H_ 32 ILE H 6 0.31 1.008 ; qtot 2 + 18 CH1_ 32 ILE CA 7 0 13.019 ; qtot 2 + 19 CH1_ 32 ILE CB 8 0 13.019 ; qtot 2 + 20 CH2_ 32 ILE CG1 8 0 14.027 ; qtot 2 + 21 CH3_ 32 ILE CG2 8 0 15.035 ; qtot 2 + 22 CH3_ 32 ILE CD 8 0 15.035 ; qtot 2 + 23 C_ 32 ILE C 9 0.45 12.011 ; qtot 2.45 + 24 O_ 32 ILE O 9 -0.45 15.9994 ; qtot 2 +; residue 33 PRO_ rtp PRO q 0.0 + 25 N_ 33 PRO N 10 0 14.0067 ; qtot 2 + 26 CH1_ 33 PRO CA 11 0 13.019 ; qtot 2 + 27 CH2r_ 33 PRO CB 11 0 14.027 ; qtot 2 + 28 CH2r_ 33 PRO CG 12 0 14.027 ; qtot 2 + 29 CH2r_ 33 PRO CD 12 0 14.027 ; qtot 2 + 30 C_ 33 PRO C 13 0.45 12.011 ; qtot 2.45 + 31 O_ 33 PRO O 13 -0.45 15.9994 ; qtot 2 +; residue 34 SER_ rtp SER q 0.0 + 32 N_ 34 SER N 14 -0.31 14.0067 ; qtot 1.69 + 33 H_ 34 SER H 14 0.31 1.008 ; qtot 2 + 34 CH1_ 34 SER CA 15 0 13.019 ; qtot 2 + 35 CH2_ 34 SER CB 16 0.266 14.027 ; qtot 2.266 + 36 OA_ 34 SER OG 16 -0.674 15.9994 ; qtot 1.592 + 37 H_ 34 SER HG 16 0.408 1.008 ; qtot 2 + 38 C_ 34 SER C 17 0.45 12.011 ; qtot 2.45 + 39 O_ 34 SER O 17 -0.45 15.9994 ; qtot 2 +; residue 35 ILE_ rtp ILE q 0.0 + 40 N_ 35 ILE N 18 -0.31 14.0067 ; qtot 1.69 + 41 H_ 35 ILE H 18 0.31 1.008 ; qtot 2 + 42 CH1_ 35 ILE CA 19 0 13.019 ; qtot 2 + 43 CH1_ 35 ILE CB 20 0 13.019 ; qtot 2 + 44 CH2_ 35 ILE CG1 20 0 14.027 ; qtot 2 + 45 CH3_ 35 ILE CG2 20 0 15.035 ; qtot 2 + 46 CH3_ 35 ILE CD 20 0 15.035 ; qtot 2 + 47 C_ 35 ILE C 21 0.45 12.011 ; qtot 2.45 + 48 O_ 35 ILE O 21 -0.45 15.9994 ; qtot 2 +; residue 36 ALA_ rtp ALA q 0.0 + 49 N_ 36 ALA N 22 -0.31 14.0067 ; qtot 1.69 + 50 H_ 36 ALA H 22 0.31 1.008 ; qtot 2 + 51 CH1_ 36 ALA CA 23 0 13.019 ; qtot 2 + 52 CH3_ 36 ALA CB 23 0 15.035 ; qtot 2 + 53 C_ 36 ALA C 24 0.45 12.011 ; qtot 2.45 + 54 O_ 36 ALA O 24 -0.45 15.9994 ; qtot 2 +; residue 37 THR_ rtp THR q 0.0 + 55 N_ 37 THR N 25 -0.31 14.0067 ; qtot 1.69 + 56 H_ 37 THR H 25 0.31 1.008 ; qtot 2 + 57 CH1_ 37 THR CA 26 0 13.019 ; qtot 2 + 58 CH1_ 37 THR CB 27 0.266 13.019 ; qtot 2.266 + 59 OA_ 37 THR OG1 27 -0.674 15.9994 ; qtot 1.592 + 60 H_ 37 THR HG1 27 0.408 1.008 ; qtot 2 + 61 CH3_ 37 THR CG2 28 0 15.035 ; qtot 2 + 62 C_ 37 THR C 29 0.45 12.011 ; qtot 2.45 + 63 O_ 37 THR O 29 -0.45 15.9994 ; qtot 2 +; residue 38 GLY_ rtp GLY q 0.0 + 64 N_ 38 GLY N 30 -0.31 14.0067 ; qtot 1.69 + 65 H_ 38 GLY H 30 0.31 1.008 ; qtot 2 + 66 CH2_ 38 GLY CA 31 0 14.027 ; qtot 2 + 67 C_ 38 GLY C 32 0.45 12.011 ; qtot 2.45 + 68 O_ 38 GLY O 32 -0.45 15.9994 ; qtot 2 +; residue 39 MET_ rtp MET q 0.0 + 69 N_ 39 MET N 33 -0.31 14.0067 ; qtot 1.69 + 70 H_ 39 MET H 33 0.31 1.008 ; qtot 2 + 71 CH1_ 39 MET CA 34 0 13.019 ; qtot 2 + 72 CH2_ 39 MET CB 34 0 14.027 ; qtot 2 + 73 CH2_ 39 MET CG 35 0.241 14.027 ; qtot 2.241 + 74 S_ 39 MET SD 35 -0.482 32.06 ; qtot 1.759 + 75 CH3_ 39 MET CE 35 0.241 15.035 ; qtot 2 + 76 C_ 39 MET C 36 0.45 12.011 ; qtot 2.45 + 77 O_ 39 MET O 36 -0.45 15.9994 ; qtot 2 +; residue 40 VAL_ rtp VAL q 0.0 + 78 N_ 40 VAL N 37 -0.31 14.0067 ; qtot 1.69 + 79 H_ 40 VAL H 37 0.31 1.008 ; qtot 2 + 80 CH1_ 40 VAL CA 38 0 13.019 ; qtot 2 + 81 CH1_ 40 VAL CB 38 0 13.019 ; qtot 2 + 82 CH3_ 40 VAL CG1 38 0 15.035 ; qtot 2 + 83 CH3_ 40 VAL CG2 38 0 15.035 ; qtot 2 + 84 C_ 40 VAL C 39 0.45 12.011 ; qtot 2.45 + 85 O_ 40 VAL O 39 -0.45 15.9994 ; qtot 2 +; residue 41 GLY_ rtp GLY q 0.0 + 86 N_ 41 GLY N 40 -0.31 14.0067 ; qtot 1.69 + 87 H_ 41 GLY H 40 0.31 1.008 ; qtot 2 + 88 CH2_ 41 GLY CA 41 0 14.027 ; qtot 2 + 89 C_ 41 GLY C 42 0.45 12.011 ; qtot 2.45 + 90 O_ 41 GLY O 42 -0.45 15.9994 ; qtot 2 +; residue 42 ALA_ rtp ALA q 0.0 + 91 N_ 42 ALA N 43 -0.31 14.0067 ; qtot 1.69 + 92 H_ 42 ALA H 43 0.31 1.008 ; qtot 2 + 93 CH1_ 42 ALA CA 44 0 13.019 ; qtot 2 + 94 CH3_ 42 ALA CB 44 0 15.035 ; qtot 2 + 95 C_ 42 ALA C 45 0.45 12.011 ; qtot 2.45 + 96 O_ 42 ALA O 45 -0.45 15.9994 ; qtot 2 +; residue 43 LEU_ rtp LEU q 0.0 + 97 N_ 43 LEU N 46 -0.31 14.0067 ; qtot 1.69 + 98 H_ 43 LEU H 46 0.31 1.008 ; qtot 2 + 99 CH1_ 43 LEU CA 47 0 13.019 ; qtot 2 + 100 CH2_ 43 LEU CB 47 0 14.027 ; qtot 2 + 101 CH1_ 43 LEU CG 48 0 13.019 ; qtot 2 + 102 CH3_ 43 LEU CD1 48 0 15.035 ; qtot 2 + 103 CH3_ 43 LEU CD2 48 0 15.035 ; qtot 2 + 104 C_ 43 LEU C 49 0.45 12.011 ; qtot 2.45 + 105 O_ 43 LEU O 49 -0.45 15.9994 ; qtot 2 +; residue 44 LEU_ rtp LEU q 0.0 + 106 N_ 44 LEU N 50 -0.31 14.0067 ; qtot 1.69 + 107 H_ 44 LEU H 50 0.31 1.008 ; qtot 2 + 108 CH1_ 44 LEU CA 51 0 13.019 ; qtot 2 + 109 CH2_ 44 LEU CB 51 0 14.027 ; qtot 2 + 110 CH1_ 44 LEU CG 52 0 13.019 ; qtot 2 + 111 CH3_ 44 LEU CD1 52 0 15.035 ; qtot 2 + 112 CH3_ 44 LEU CD2 52 0 15.035 ; qtot 2 + 113 C_ 44 LEU C 53 0.45 12.011 ; qtot 2.45 + 114 O_ 44 LEU O 53 -0.45 15.9994 ; qtot 2 +; residue 45 LEU_ rtp LEU q 0.0 + 115 N_ 45 LEU N 54 -0.31 14.0067 ; qtot 1.69 + 116 H_ 45 LEU H 54 0.31 1.008 ; qtot 2 + 117 CH1_ 45 LEU CA 55 0 13.019 ; qtot 2 + 118 CH2_ 45 LEU CB 55 0 14.027 ; qtot 2 + 119 CH1_ 45 LEU CG 56 0 13.019 ; qtot 2 + 120 CH3_ 45 LEU CD1 56 0 15.035 ; qtot 2 + 121 CH3_ 45 LEU CD2 56 0 15.035 ; qtot 2 + 122 C_ 45 LEU C 57 0.45 12.011 ; qtot 2.45 + 123 O_ 45 LEU O 57 -0.45 15.9994 ; qtot 2 +; residue 46 LEU_ rtp LEU q 0.0 + 124 N_ 46 LEU N 58 -0.31 14.0067 ; qtot 1.69 + 125 H_ 46 LEU H 58 0.31 1.008 ; qtot 2 + 126 CH1_ 46 LEU CA 59 0 13.019 ; qtot 2 + 127 CH2_ 46 LEU CB 59 0 14.027 ; qtot 2 + 128 CH1_ 46 LEU CG 60 0 13.019 ; qtot 2 + 129 CH3_ 46 LEU CD1 60 0 15.035 ; qtot 2 + 130 CH3_ 46 LEU CD2 60 0 15.035 ; qtot 2 + 131 C_ 46 LEU C 61 0.45 12.011 ; qtot 2.45 + 132 O_ 46 LEU O 61 -0.45 15.9994 ; qtot 2 +; residue 47 LEU_ rtp LEU q 0.0 + 133 N_ 47 LEU N 62 -0.31 14.0067 ; qtot 1.69 + 134 H_ 47 LEU H 62 0.31 1.008 ; qtot 2 + 135 CH1_ 47 LEU CA 63 0 13.019 ; qtot 2 + 136 CH2_ 47 LEU CB 63 0 14.027 ; qtot 2 + 137 CH1_ 47 LEU CG 64 0 13.019 ; qtot 2 + 138 CH3_ 47 LEU CD1 64 0 15.035 ; qtot 2 + 139 CH3_ 47 LEU CD2 64 0 15.035 ; qtot 2 + 140 C_ 47 LEU C 65 0.45 12.011 ; qtot 2.45 + 141 O_ 47 LEU O 65 -0.45 15.9994 ; qtot 2 +; residue 48 VAL_ rtp VAL q 0.0 + 142 N_ 48 VAL N 66 -0.31 14.0067 ; qtot 1.69 + 143 H_ 48 VAL H 66 0.31 1.008 ; qtot 2 + 144 CH1_ 48 VAL CA 67 0 13.019 ; qtot 2 + 145 CH1_ 48 VAL CB 67 0 13.019 ; qtot 2 + 146 CH3_ 48 VAL CG1 67 0 15.035 ; qtot 2 + 147 CH3_ 48 VAL CG2 67 0 15.035 ; qtot 2 + 148 C_ 48 VAL C 68 0.45 12.011 ; qtot 2.45 + 149 O_ 48 VAL O 68 -0.45 15.9994 ; qtot 2 +; residue 49 VAL_ rtp VAL q 0.0 + 150 N_ 49 VAL N 69 -0.31 14.0067 ; qtot 1.69 + 151 H_ 49 VAL H 69 0.31 1.008 ; qtot 2 + 152 CH1_ 49 VAL CA 70 0 13.019 ; qtot 2 + 153 CH1_ 49 VAL CB 70 0 13.019 ; qtot 2 + 154 CH3_ 49 VAL CG1 70 0 15.035 ; qtot 2 + 155 CH3_ 49 VAL CG2 70 0 15.035 ; qtot 2 + 156 C_ 49 VAL C 71 0.45 12.011 ; qtot 2.45 + 157 O_ 49 VAL O 71 -0.45 15.9994 ; qtot 2 +; residue 50 ALA_ rtp ALA q 0.0 + 158 N_ 50 ALA N 72 -0.31 14.0067 ; qtot 1.69 + 159 H_ 50 ALA H 72 0.31 1.008 ; qtot 2 + 160 CH1_ 50 ALA CA 73 0 13.019 ; qtot 2 + 161 CH3_ 50 ALA CB 73 0 15.035 ; qtot 2 + 162 C_ 50 ALA C 74 0.45 12.011 ; qtot 2.45 + 163 O_ 50 ALA O 74 -0.45 15.9994 ; qtot 2 +; residue 51 LEU_ rtp LEU q 0.0 + 164 N_ 51 LEU N 75 -0.31 14.0067 ; qtot 1.69 + 165 H_ 51 LEU H 75 0.31 1.008 ; qtot 2 + 166 CH1_ 51 LEU CA 76 0 13.019 ; qtot 2 + 167 CH2_ 51 LEU CB 76 0 14.027 ; qtot 2 + 168 CH1_ 51 LEU CG 77 0 13.019 ; qtot 2 + 169 CH3_ 51 LEU CD1 77 0 15.035 ; qtot 2 + 170 CH3_ 51 LEU CD2 77 0 15.035 ; qtot 2 + 171 C_ 51 LEU C 78 0.45 12.011 ; qtot 2.45 + 172 O_ 51 LEU O 78 -0.45 15.9994 ; qtot 2 +; residue 52 GLY_ rtp GLY q 0.0 + 173 N_ 52 GLY N 79 -0.31 14.0067 ; qtot 1.69 + 174 H_ 52 GLY H 79 0.31 1.008 ; qtot 2 + 175 CH2_ 52 GLY CA 80 0 14.027 ; qtot 2 + 176 C_ 52 GLY C 81 0.45 12.011 ; qtot 2.45 + 177 O_ 52 GLY O 81 -0.45 15.9994 ; qtot 2 +; residue 53 ILE_ rtp ILE q 0.0 + 178 N_ 53 ILE N 82 -0.31 14.0067 ; qtot 1.69 + 179 H_ 53 ILE H 82 0.31 1.008 ; qtot 2 + 180 CH1_ 53 ILE CA 83 0 13.019 ; qtot 2 + 181 CH1_ 53 ILE CB 84 0 13.019 ; qtot 2 + 182 CH2_ 53 ILE CG1 84 0 14.027 ; qtot 2 + 183 CH3_ 53 ILE CG2 84 0 15.035 ; qtot 2 + 184 CH3_ 53 ILE CD 84 0 15.035 ; qtot 2 + 185 C_ 53 ILE C 85 0.45 12.011 ; qtot 2.45 + 186 O_ 53 ILE O 85 -0.45 15.9994 ; qtot 2 +; residue 54 GLY_ rtp GLY q 0.0 + 187 N_ 54 GLY N 86 -0.31 14.0067 ; qtot 1.69 + 188 H_ 54 GLY H 86 0.31 1.008 ; qtot 2 + 189 CH2_ 54 GLY CA 87 0 14.027 ; qtot 2 + 190 C_ 54 GLY C 88 0.45 12.011 ; qtot 2.45 + 191 O_ 54 GLY O 88 -0.45 15.9994 ; qtot 2 +; residue 55 LEU_ rtp LEU q 0.0 + 192 N_ 55 LEU N 89 -0.31 14.0067 ; qtot 1.69 + 193 H_ 55 LEU H 89 0.31 1.008 ; qtot 2 + 194 CH1_ 55 LEU CA 90 0 13.019 ; qtot 2 + 195 CH2_ 55 LEU CB 90 0 14.027 ; qtot 2 + 196 CH1_ 55 LEU CG 91 0 13.019 ; qtot 2 + 197 CH3_ 55 LEU CD1 91 0 15.035 ; qtot 2 + 198 CH3_ 55 LEU CD2 91 0 15.035 ; qtot 2 + 199 C_ 55 LEU C 92 0.45 12.011 ; qtot 2.45 + 200 O_ 55 LEU O 92 -0.45 15.9994 ; qtot 2 +; residue 56 PHE_ rtp PHE q 0.0 + 201 N_ 56 PHE N 93 -0.31 14.0067 ; qtot 1.69 + 202 H_ 56 PHE H 93 0.31 1.008 ; qtot 2 + 203 CH1_ 56 PHE CA 94 0 13.019 ; qtot 2 + 204 CH2_ 56 PHE CB 94 0 14.027 ; qtot 2 + 205 C_ 56 PHE CG 94 0 12.011 ; qtot 2 + 206 C_ 56 PHE CD1 95 -0.14 12.011 ; qtot 1.86 + 207 HC_ 56 PHE HD1 95 0.14 1.008 ; qtot 2 + 208 C_ 56 PHE CD2 96 -0.14 12.011 ; qtot 1.86 + 209 HC_ 56 PHE HD2 96 0.14 1.008 ; qtot 2 + 210 C_ 56 PHE CE1 97 -0.14 12.011 ; qtot 1.86 + 211 HC_ 56 PHE HE1 97 0.14 1.008 ; qtot 2 + 212 C_ 56 PHE CE2 98 -0.14 12.011 ; qtot 1.86 + 213 HC_ 56 PHE HE2 98 0.14 1.008 ; qtot 2 + 214 C_ 56 PHE CZ 99 -0.14 12.011 ; qtot 1.86 + 215 HC_ 56 PHE HZ 99 0.14 1.008 ; qtot 2 + 216 C_ 56 PHE C 100 0.45 12.011 ; qtot 2.45 + 217 O_ 56 PHE O 100 -0.45 15.9994 ; qtot 2 +; residue 57 MET_ rtp MET q 0.0 + 218 N_ 57 MET N 101 -0.31 14.0067 ; qtot 1.69 + 219 H_ 57 MET H 101 0.31 1.008 ; qtot 2 + 220 CH1_ 57 MET CA 102 0 13.019 ; qtot 2 + 221 CH2_ 57 MET CB 102 0 14.027 ; qtot 2 + 222 CH2_ 57 MET CG 103 0.241 14.027 ; qtot 2.241 + 223 S_ 57 MET SD 103 -0.482 32.06 ; qtot 1.759 + 224 CH3_ 57 MET CE 103 0.241 15.035 ; qtot 2 + 225 C_ 57 MET C 104 0.45 12.011 ; qtot 2.45 + 226 O_ 57 MET O 104 -0.45 15.9994 ; qtot 2 +; residue 58 ARG_ rtp ARG q +1.0 + 227 N_ 58 ARG N 105 -0.31 14.0067 ; qtot 1.69 + 228 H_ 58 ARG H 105 0.31 1.008 ; qtot 2 + 229 CH1_ 58 ARG CA 106 0 13.019 ; qtot 2 + 230 CH2_ 58 ARG CB 106 0 14.027 ; qtot 2 + 231 CH2_ 58 ARG CG 106 0 14.027 ; qtot 2 + 232 CH2_ 58 ARG CD 107 0.09 14.027 ; qtot 2.09 + 233 NE_ 58 ARG NE 107 -0.11 14.0067 ; qtot 1.98 + 234 H_ 58 ARG HE 107 0.24 1.008 ; qtot 2.22 + 235 C_ 58 ARG CZ 107 0.34 12.011 ; qtot 2.56 + 236 NZ_ 58 ARG NH1 107 -0.26 14.0067 ; qtot 2.3 + 237 H_ 58 ARG HH11 107 0.24 1.008 ; qtot 2.54 + 238 H_ 58 ARG HH12 107 0.24 1.008 ; qtot 2.78 + 239 NZ_ 58 ARG NH2 107 -0.26 14.0067 ; qtot 2.52 + 240 H_ 58 ARG HH21 107 0.24 1.008 ; qtot 2.76 + 241 H_ 58 ARG HH22 107 0.24 1.008 ; qtot 3 + 242 C_ 58 ARG C 108 0.45 12.011 ; qtot 3.45 + 243 O_ 58 ARG O 108 -0.45 15.9994 ; qtot 3 +; residue 59 ARG_ rtp ARG q +1.0 + 244 N_ 59 ARG N 109 -0.31 14.0067 ; qtot 2.69 + 245 H_ 59 ARG H 109 0.31 1.008 ; qtot 3 + 246 CH1_ 59 ARG CA 110 0 13.019 ; qtot 3 + 247 CH2_ 59 ARG CB 110 0 14.027 ; qtot 3 + 248 CH2_ 59 ARG CG 110 0 14.027 ; qtot 3 + 249 CH2_ 59 ARG CD 111 0.09 14.027 ; qtot 3.09 + 250 NE_ 59 ARG NE 111 -0.11 14.0067 ; qtot 2.98 + 251 H_ 59 ARG HE 111 0.24 1.008 ; qtot 3.22 + 252 C_ 59 ARG CZ 111 0.34 12.011 ; qtot 3.56 + 253 NZ_ 59 ARG NH1 111 -0.26 14.0067 ; qtot 3.3 + 254 H_ 59 ARG HH11 111 0.24 1.008 ; qtot 3.54 + 255 H_ 59 ARG HH12 111 0.24 1.008 ; qtot 3.78 + 256 NZ_ 59 ARG NH2 111 -0.26 14.0067 ; qtot 3.52 + 257 H_ 59 ARG HH21 111 0.24 1.008 ; qtot 3.76 + 258 H_ 59 ARG HH22 111 0.24 1.008 ; qtot 4 + 259 C_ 59 ARG C 112 0.45 12.011 ; qtot 4.45 + 260 O_ 59 ARG O 112 -0.45 15.9994 ; qtot 4 +; residue 60 ARG_ rtp ARG q 0.0 + 261 N_ 60 ARG N 113 -0.31 14.0067 ; qtot 3.69 + 262 H_ 60 ARG H 113 0.31 1.008 ; qtot 4 + 263 CH1_ 60 ARG CA 114 0 13.019 ; qtot 4 + 264 CH2_ 60 ARG CB 114 0 14.027 ; qtot 4 + 265 CH2_ 60 ARG CG 114 0 14.027 ; qtot 4 + 266 CH2_ 60 ARG CD 115 0.09 14.027 ; qtot 4.09 + 267 NE_ 60 ARG NE 115 -0.11 14.0067 ; qtot 3.98 + 268 H_ 60 ARG HE 115 0.24 1.008 ; qtot 4.22 + 269 C_ 60 ARG CZ 115 0.34 12.011 ; qtot 4.56 + 270 NZ_ 60 ARG NH1 115 -0.26 14.0067 ; qtot 4.3 + 271 H_ 60 ARG HH11 115 0.24 1.008 ; qtot 4.54 + 272 H_ 60 ARG HH12 115 0.24 1.008 ; qtot 4.78 + 273 NZ_ 60 ARG NH2 115 -0.26 14.0067 ; qtot 4.52 + 274 H_ 60 ARG HH21 115 0.24 1.008 ; qtot 4.76 + 275 H_ 60 ARG HH22 115 0.24 1.008 ; qtot 5 + 276 C_ 60 ARG C 116 0.27 12.011 ; qtot 5.27 + 277 OM_ 60 ARG O1 116 -0.635 15.9994 ; qtot 4.635 + 278 OM_ 60 ARG O2 116 -0.635 15.9994 ; qtot 4 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.8700e+07 + 1 3 2 0.1000 1.8700e+07 + 1 4 2 0.1000 1.8700e+07 + 1 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 5 14 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1470 8.7100e+06 + 10 11 2 0.1000 1.8700e+07 + 10 12 2 0.1000 1.8700e+07 + 10 13 2 0.1000 1.8700e+07 + 14 15 2 0.1230 1.6600e+07 + 14 16 2 0.1330 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208 212 2 0.0 167.42309 + 206 210 214 212 2 0.0 167.42309 + 208 205 212 209 2 0.0 167.42309 + 208 205 206 210 2 0.0 167.42309 + 208 212 214 210 2 0.0 167.42309 + 210 214 206 211 2 0.0 167.42309 + 212 214 208 213 2 0.0 167.42309 + 214 210 212 215 2 0.0 167.42309 + 216 203 218 217 2 0.0 167.42309 + 218 216 220 219 2 0.0 167.42309 + 220 218 225 221 2 35.26439 334.84617 + 225 220 227 226 2 0.0 167.42309 + 227 225 229 228 2 0.0 167.42309 + 229 227 242 230 2 35.26439 334.84617 + 233 232 235 234 2 0.0 167.42309 + 233 239 236 235 2 0.0 167.42309 + 235 238 237 236 2 0.0 167.42309 + 235 241 240 239 2 0.0 167.42309 + 242 229 244 243 2 0.0 167.42309 + 244 242 246 245 2 0.0 167.42309 + 246 244 259 247 2 35.26439 334.84617 + 250 249 252 251 2 0.0 167.42309 + 250 256 253 252 2 0.0 167.42309 + 252 255 254 253 2 0.0 167.42309 + 252 258 257 256 2 0.0 167.42309 + 259 246 261 260 2 0.0 167.42309 + 261 259 263 262 2 0.0 167.42309 + 263 261 276 264 2 35.26439 334.84617 + 267 266 269 268 2 0.0 167.42309 + 267 273 270 269 2 0.0 167.42309 + 269 272 271 270 2 0.0 167.42309 + 269 275 274 273 2 0.0 167.42309 + 276 263 278 277 2 0.0 167.42309 + +; Include Position restraint file +; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000 + +[ position_restraints ] +; i funct fcx fcy fcz + 66 1 400 400 0 + 88 1 400 400 0 + 220 1 400 400 0 + + +; Include water topology +[ moleculetype ] +; molname nrexcl +SOL 2 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass + 1 OW_ 1 SOL OW 1 -0.82 15.99940 + 2 H_ 1 SOL HW1 1 0.41 1.00800 + 3 H_ 1 SOL HW2 1 0.41 1.00800 + +[ settles ] +; OW funct doh dhh +1 1 0.1 0.16330 + +[ exclusions ] +1 2 3 +2 1 3 +3 1 2 + + +; Include topology for ions +[ moleculetype ] +; molname nrexcl +CU1 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU1+ 1 CU1 CU 1 1 63.54600 + +[ moleculetype ] +; molname nrexcl +CU 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU2+ 1 CU CU 1 2 63.54600 + +[ moleculetype ] +; molname nrexcl +ZN 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 ZN2+ 1 ZN ZN 1 2 65.37000 + +[ moleculetype ] +; molname nrexcl +MG 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 MG2+ 1 MG MG 1 2 24.30500 + +[ moleculetype ] +; molname nrexcl +CA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CA2+ 1 CA CA 1 2 40.08000 + +[ moleculetype ] +; molname nrexcl +NA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 NA+_ 1 NA NA 1 1 22.9898 + +[ moleculetype ] +; molname nrexcl +CL 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CL-_ 1 CL CL 1 -1 35.45300 + +[ system ] +; Name +Protein + +[ molecules ] +; Compound #mols +Protein_chain_A 1 +Protein_chain_B 1 + +POPC 142 +PIP2 1 +SOL 6596 +NA 37 +CL 40 diff --git a/regtest/basic/rt-make-mw/COLVAR.0.reference b/regtest/basic/rt-make-mw/COLVAR.0.reference new file mode 100644 index 0000000000000000000000000000000000000000..bd52be5c64be506401bc8185ccccf9909310c70d --- /dev/null +++ b/regtest/basic/rt-make-mw/COLVAR.0.reference @@ -0,0 +1,11 @@ +#! FIELDS time @1.bias + 0.000000 0.0000 + 0.000000 0.0000 + 0.000000 0.0000 + 0.000000 1.0000 + 0.000000 1.0000 + 0.000000 2.0000 + 0.000000 2.0000 + 0.000000 4.9999 + 0.000000 4.9999 + 0.000000 5.9998 diff --git a/regtest/basic/rt-make-mw/COLVAR.1.reference b/regtest/basic/rt-make-mw/COLVAR.1.reference new file mode 100644 index 0000000000000000000000000000000000000000..7cb72d0c1a217edcd1d2d123f73d459018e3c08d --- /dev/null +++ b/regtest/basic/rt-make-mw/COLVAR.1.reference @@ -0,0 +1,11 @@ +#! FIELDS time @1.bias + 0.000000 0.0000 + 0.000000 1.0000 + 0.000000 1.0000 + 0.000000 2.0000 + 0.000000 2.0000 + 0.000000 3.0000 + 0.000000 2.9999 + 0.000000 7.9998 + 0.000000 7.9998 + 0.000000 8.9996 diff --git a/regtest/basic/rt-make-mw/COLVAR.2.reference b/regtest/basic/rt-make-mw/COLVAR.2.reference new file mode 100644 index 0000000000000000000000000000000000000000..7f00ec34933fe8951f78e91a47ca21d953033d62 --- /dev/null +++ b/regtest/basic/rt-make-mw/COLVAR.2.reference @@ -0,0 +1,11 @@ +#! FIELDS time @1.bias + 0.000000 0.0000 + 0.000000 2.0000 + 0.000000 2.0000 + 0.000000 3.0000 + 0.000000 3.0000 + 0.000000 3.9999 + 0.000000 3.9999 + 0.000000 10.9997 + 0.000000 10.9996 + 0.000000 11.9994 diff --git a/regtest/basic/rt-make-mw/Makefile b/regtest/basic/rt-make-mw/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt-make-mw/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-make-mw/config b/regtest/basic/rt-make-mw/config new file mode 100644 index 0000000000000000000000000000000000000000..df1f95bf3ee289aa8367431334c00cf144754ddf --- /dev/null +++ b/regtest/basic/rt-make-mw/config @@ -0,0 +1 @@ +type=make diff --git a/regtest/basic/rt-make-mw/main.cpp b/regtest/basic/rt-make-mw/main.cpp new file mode 100644 index 0000000000000000000000000000000000000000..6f4e4c8ff0d9e53baa23f9180a4b16e39dec74a6 --- /dev/null +++ b/regtest/basic/rt-make-mw/main.cpp @@ -0,0 +1,58 @@ +#include "plumed/wrapper/Plumed.h" +#include <vector> +#include <sstream> + +using namespace PLMD; + +void go(Plumed* p,int natoms,unsigned iw,unsigned is){ + std::vector<double> positions(3*natoms,0.0); + for(unsigned i=0;i<natoms;i++) positions[i]=i+iw+is; + std::vector<double> masses(natoms,1.0); + std::vector<double> forces(3*natoms,0.0); + std::vector<double> box(9,0.0); + std::vector<double> virial(9,0.0); + + p->cmd("setStep",&is); + p->cmd("setPositions",&positions[0]); + p->cmd("setBox",&box[0]); + p->cmd("setForces",&forces[0]); + p->cmd("setVirial",&virial[0]); + p->cmd("setMasses",&masses[0]); + p->cmd("calc"); +} + +int main(){ + std::vector<Plumed*> p; + + unsigned nwalkers=3; + unsigned nsteps=10; + + p.resize(nwalkers); + for(unsigned iw=0;iw<nwalkers;iw++) p[iw]=new Plumed; + + int natoms=10; + + for(unsigned iw=0;iw<nwalkers;iw++){ + + p[iw]->cmd("setNatoms",&natoms); + + std::ostringstream iwss; + iwss<<iw; + std::string file; + file="test." + iwss.str() + ".log"; + p[iw]->cmd("setLogFile",file.c_str()); + file="plumed." + iwss.str() + ".dat"; + p[iw]->cmd("setPlumedDat",file.c_str()); + p[iw]->cmd("init"); + } + +// half steps for each walker + for(unsigned iw=0;iw<nwalkers;iw++) for(unsigned is=0;is<nsteps/2;is++) go(p[iw],natoms,iw,is); + +// other half steps for each walker + for(unsigned iw=0;iw<nwalkers;iw++) for(unsigned is=nsteps/2;is<nsteps;is++) go(p[iw],natoms,iw,is); + + for(unsigned iw=0;iw<nwalkers;iw++) delete p[iw]; + + return 0; +} diff --git a/regtest/basic/rt-make-mw/plumed.0.dat b/regtest/basic/rt-make-mw/plumed.0.dat new file mode 100644 index 0000000000000000000000000000000000000000..2bc73b6fa199de1b7322fbb5d5ac110c2c573bae --- /dev/null +++ b/regtest/basic/rt-make-mw/plumed.0.dat @@ -0,0 +1,9 @@ + +d: POSITION ATOM=1 + +METAD ARG=d.x,d.y,d.z PACE=2 SIGMA=1000,1000,1000 HEIGHT=1 WALKERS_N=3 WALKERS_ID=0 WALKERS_RSTRIDE=3 + +# HILLs files cannot be checked since they have a column with time +# thus we check a file with bias +PRINT ARG=*.bias FMT=%10.4f FILE=COLVAR.0 + diff --git a/regtest/basic/rt-make-mw/plumed.1.dat b/regtest/basic/rt-make-mw/plumed.1.dat new file mode 100644 index 0000000000000000000000000000000000000000..b7dd3b268b7505cd67272278c6701410e0da607c --- /dev/null +++ b/regtest/basic/rt-make-mw/plumed.1.dat @@ -0,0 +1,9 @@ + +d: POSITION ATOM=1 + +METAD ARG=d.x,d.y,d.z PACE=2 SIGMA=1000,1000,1000 HEIGHT=1 WALKERS_N=3 WALKERS_ID=1 WALKERS_RSTRIDE=3 + +# HILLs files cannot be checked since they have a column with time +# thus we check a file with bias +PRINT ARG=*.bias FMT=%10.4f FILE=COLVAR.1 + diff --git a/regtest/basic/rt-make-mw/plumed.2.dat b/regtest/basic/rt-make-mw/plumed.2.dat new file mode 100644 index 0000000000000000000000000000000000000000..4e7510e5fe0f297077d302d80e0c99861db56d2b --- /dev/null +++ b/regtest/basic/rt-make-mw/plumed.2.dat @@ -0,0 +1,9 @@ + +d: POSITION ATOM=1 + +METAD ARG=d.x,d.y,d.z PACE=2 SIGMA=1000,1000,1000 HEIGHT=1 WALKERS_N=3 WALKERS_ID=2 WALKERS_RSTRIDE=3 + +# HILLs files cannot be checked since they have a column with time +# thus we check a file with bias +PRINT ARG=*.bias FMT=%10.4f FILE=COLVAR.2 + diff --git a/regtest/basic/rt-moving-restraint-pbc/COLVAR.reference b/regtest/basic/rt-moving-restraint-pbc/COLVAR.reference new file mode 100644 index 0000000000000000000000000000000000000000..d73576ec3cc5474b5f33c03b39ddf29eaaea9c21 --- /dev/null +++ b/regtest/basic/rt-moving-restraint-pbc/COLVAR.reference @@ -0,0 +1,13 @@ +#! FIELDS time t d @2.bias @2.force2 @2.t_cntr @2.t_work @2.t_kappa @2.d_cntr @2.d_work @2.d_kappa @2.work +#! SET min_t -pi +#! SET max_t pi + 0.000000 -1.571 1.000 3.777 7.553 2.827 0.000 1.000 3.000 0.000 1.000 0.000 + 1.000000 -1.571 1.000 2.536 5.073 2.897 -0.129 1.000 2.333 -1.111 1.000 -1.240 + 2.000000 -1.571 1.000 1.745 3.491 2.967 -0.253 1.000 1.667 -1.778 1.000 -2.031 + 3.000000 -1.571 1.000 1.404 2.807 3.037 -0.373 1.000 1.000 -2.000 1.000 -2.373 + 4.000000 -1.571 1.000 1.511 3.023 3.107 -0.487 1.000 0.333 -1.778 1.000 -2.265 + 5.000000 -1.571 1.000 2.068 4.137 3.176 -0.597 1.000 -0.333 -1.111 1.000 -1.708 + 6.000000 -1.571 1.000 3.075 6.149 3.246 -0.702 1.000 -1.000 0.000 1.000 -0.702 + 7.000000 -1.571 1.000 4.530 9.061 3.316 -0.802 1.000 -1.667 1.556 1.000 0.754 + 8.000000 -1.571 1.000 6.435 12.871 3.386 -0.897 1.000 -2.333 3.556 1.000 2.659 + 9.000000 -1.571 1.000 8.790 17.579 -2.827 7.128 1.000 -3.000 6.000 1.000 13.128 diff --git a/regtest/basic/rt-moving-restraint-pbc/Makefile b/regtest/basic/rt-moving-restraint-pbc/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt-moving-restraint-pbc/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-moving-restraint-pbc/config b/regtest/basic/rt-moving-restraint-pbc/config new file mode 100644 index 0000000000000000000000000000000000000000..620081c889fb67d157409f9a25809d93bfca355b --- /dev/null +++ b/regtest/basic/rt-moving-restraint-pbc/config @@ -0,0 +1,3 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%8.4f" diff --git a/regtest/basic/rt-moving-restraint-pbc/plumed.dat b/regtest/basic/rt-moving-restraint-pbc/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..bb96a9fe7af729e315a4578137921815f8a8146e --- /dev/null +++ b/regtest/basic/rt-moving-restraint-pbc/plumed.dat @@ -0,0 +1,10 @@ +t: TORSION ATOMS=1,2,3,4 +d: DISTANCE ATOMS=1,2 + +MOVINGRESTRAINT ... + ARG=t,d + AT0=0.9pi,3 STEP0=0 KAPPA0=1,1 + AT1=-0.9pi,-3 STEP1=9 KAPPA1=1,1 +... + +PRINT ARG=* FILE=COLVAR FMT=%6.3f diff --git a/regtest/basic/rt-moving-restraint-pbc/traj.xyz b/regtest/basic/rt-moving-restraint-pbc/traj.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88a0b60aa8788e8f5924ede8a1bc2bd597354d3d --- /dev/null +++ b/regtest/basic/rt-moving-restraint-pbc/traj.xyz @@ -0,0 +1,60 @@ +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 +4 +0 0 0 +X 1 0 1 +X 0 0 1 +X 0 0 -1 +X 0 1 -1 diff --git a/regtest/basic/rt-torsion/COLVAR.reference b/regtest/basic/rt-torsion/COLVAR.reference new file mode 100644 index 0000000000000000000000000000000000000000..4a66603290bc1f3792b82f29b4a0c301b9f8d414 --- /dev/null +++ b/regtest/basic/rt-torsion/COLVAR.reference @@ -0,0 +1,7 @@ +#! FIELDS time t +#! SET min_t -pi +#! SET max_t pi + 0.000000 0.000000 + 1.000000 -1.570796 + 2.000000 -3.141593 + 3.000000 1.570796 diff --git a/regtest/basic/rt-torsion/Makefile b/regtest/basic/rt-torsion/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt-torsion/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-torsion/config b/regtest/basic/rt-torsion/config new file mode 100644 index 0000000000000000000000000000000000000000..726743cdc4164e45eb56e680841ffd6ef405568a --- /dev/null +++ b/regtest/basic/rt-torsion/config @@ -0,0 +1,3 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz" diff --git a/regtest/basic/rt-torsion/der.reference b/regtest/basic/rt-torsion/der.reference new file mode 100644 index 0000000000000000000000000000000000000000..e2efe48ff1304407d6f6b4b67d1138bdbf41833f --- /dev/null +++ b/regtest/basic/rt-torsion/der.reference @@ -0,0 +1,109 @@ +#! FIELDS time parameter t + 0.000000 0 0.0000 + 0.000000 1 0.0000 + 0.000000 2 0.2000 + 0.000000 3 0.0000 + 0.000000 4 0.0000 + 0.000000 5 -0.2000 + 0.000000 6 0.0000 + 0.000000 7 0.0000 + 0.000000 8 0.0000 + 0.000000 9 0.0000 + 0.000000 10 0.0000 + 0.000000 11 0.0000 + 0.000000 12 0.0000 + 0.000000 13 0.0000 + 0.000000 14 0.2000 + 0.000000 15 0.0000 + 0.000000 16 0.0000 + 0.000000 17 -0.2000 + 0.000000 18 0.0000 + 0.000000 19 0.0000 + 0.000000 20 0.0000 + 0.000000 21 0.0000 + 0.000000 22 0.0000 + 0.000000 23 0.0000 + 0.000000 24 0.0000 + 0.000000 25 0.0000 + 0.000000 26 0.0000 + 1.000000 0 0.0000 + 1.000000 1 0.0000 + 1.000000 2 0.2000 + 1.000000 3 0.0000 + 1.000000 4 0.0000 + 1.000000 5 -0.2000 + 1.000000 6 0.0000 + 1.000000 7 0.0000 + 1.000000 8 0.0000 + 1.000000 9 0.0000 + 1.000000 10 0.0000 + 1.000000 11 0.0000 + 1.000000 12 -0.2000 + 1.000000 13 0.0000 + 1.000000 14 0.0000 + 1.000000 15 0.2000 + 1.000000 16 0.0000 + 1.000000 17 0.0000 + 1.000000 18 0.0000 + 1.000000 19 0.0000 + 1.000000 20 -1.0000 + 1.000000 21 0.0000 + 1.000000 22 0.0000 + 1.000000 23 0.0000 + 1.000000 24 -1.0000 + 1.000000 25 0.0000 + 1.000000 26 0.0000 + 2.000000 0 0.0000 + 2.000000 1 0.0000 + 2.000000 2 0.2000 + 2.000000 3 0.0000 + 2.000000 4 0.0000 + 2.000000 5 -0.2000 + 2.000000 6 0.0000 + 2.000000 7 0.0000 + 2.000000 8 0.0000 + 2.000000 9 0.0000 + 2.000000 10 0.0000 + 2.000000 11 0.0000 + 2.000000 12 0.0000 + 2.000000 13 0.0000 + 2.000000 14 -0.2000 + 2.000000 15 0.0000 + 2.000000 16 0.0000 + 2.000000 17 0.2000 + 2.000000 18 0.0000 + 2.000000 19 0.0000 + 2.000000 20 0.0000 + 2.000000 21 0.0000 + 2.000000 22 0.0000 + 2.000000 23 0.0000 + 2.000000 24 0.0000 + 2.000000 25 0.0000 + 2.000000 26 0.0000 + 3.000000 0 0.0000 + 3.000000 1 0.0000 + 3.000000 2 0.2000 + 3.000000 3 0.0000 + 3.000000 4 0.0000 + 3.000000 5 -0.2000 + 3.000000 6 0.0000 + 3.000000 7 0.0000 + 3.000000 8 0.0000 + 3.000000 9 0.0000 + 3.000000 10 0.0000 + 3.000000 11 0.0000 + 3.000000 12 0.2000 + 3.000000 13 0.0000 + 3.000000 14 0.0000 + 3.000000 15 -0.2000 + 3.000000 16 0.0000 + 3.000000 17 0.0000 + 3.000000 18 0.0000 + 3.000000 19 0.0000 + 3.000000 20 -1.0000 + 3.000000 21 0.0000 + 3.000000 22 0.0000 + 3.000000 23 0.0000 + 3.000000 24 -1.0000 + 3.000000 25 0.0000 + 3.000000 26 0.0000 diff --git a/regtest/basic/rt-torsion/plumed.dat b/regtest/basic/rt-torsion/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..1e8e08d12bd7273a5d00deac79f3786d2806c874 --- /dev/null +++ b/regtest/basic/rt-torsion/plumed.dat @@ -0,0 +1,7 @@ +t: TORSION ATOMS=1,2,3,4 + +PRINT ARG=t FILE=COLVAR + +DUMPDERIVATIVES ARG=t FILE=der FMT=%8.4f + + diff --git a/regtest/basic/rt-torsion/traj.xyz b/regtest/basic/rt-torsion/traj.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c0e66cf2b2540970e59504e16dea3ecfecf656ba --- /dev/null +++ b/regtest/basic/rt-torsion/traj.xyz @@ -0,0 +1,24 @@ +4 +100 100 100 +X 5 0 0 +X 0 0 0 +X 0 5 0 +X 5 5 0 +4 +100 100 100 +X 5 0 0 +X 0 0 0 +X 0 5 0 +X 0 5 5 +4 +100 100 100 +X 5 0 0 +X 0 0 0 +X 0 5 0 +X -5 5 0 +4 +100 100 100 +X 5 0 0 +X 0 0 0 +X 0 5 0 +X 0 5 -5 diff --git a/regtest/basic/rt11/plumed.dat b/regtest/basic/rt11/plumed.dat index c8ea0710b64da7d079d1db0a47e54e1b49a2774e..51b2acf421ea521d99683df7fb37073307fcb5c4 100644 --- a/regtest/basic/rt11/plumed.dat +++ b/regtest/basic/rt11/plumed.dat @@ -1,14 +1,14 @@ d1: DISTANCE ATOMS=1,10 vol: VOLUME -METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f -METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md1 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=50,300 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h1 -METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md2 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h2 -METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md3 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 FMT=%14.6f FILE=h3 +METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f GRID_SPARSE +METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md1 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=50,300 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h1 GRID_SPARSE +METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md2 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h2 GRID_SPARSE +METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md3 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 FMT=%14.6f FILE=h3 GRID_SPARSE # this is doubling the force # (to test TAU) -METAD ARG=d1,vol SIGMA=0.1,0.2 TAU=1.122452 PACE=10 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f FILE=HILLSX +METAD ARG=d1,vol SIGMA=0.1,0.2 TAU=1.122452 PACE=10 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f FILE=HILLSX GRID_SPARSE PRINT ... STRIDE=1 diff --git a/regtest/basic/rt16b/colvar.reference b/regtest/basic/rt16b/colvar.reference new file mode 100644 index 0000000000000000000000000000000000000000..a90bdf1f66cd9ad9d9d9a2a78d6c31589f48ea46 --- /dev/null +++ b/regtest/basic/rt16b/colvar.reference @@ -0,0 +1,6 @@ +#! FIELDS time d + 0.000000 1.891849 + 0.050000 1.893232 + 0.100000 1.891007 + 0.150000 1.877920 + 0.200000 1.845063 diff --git a/regtest/basic/rt16b/plumed.dat b/regtest/basic/rt16b/plumed.dat index 3dd4023aa9fe4c6dcb280f031c46444c579154fd..9a776f1d956e50d013fb40dea9791bef682d86da 100644 --- a/regtest/basic/rt16b/plumed.dat +++ b/regtest/basic/rt16b/plumed.dat @@ -1,2 +1,9 @@ # this is just to check if charges are read properly from mc file DUMPMASSCHARGE FILE=mcnew + +c1: CENTER MASS ATOMS=1-10 +c2: CENTER MASS ATOMS=11-20 +d: DISTANCE ATOMS=c1,c2 + +PRINT ARG=d FILE=colvar + diff --git a/regtest/basic/rt22-mpi/config b/regtest/basic/rt22-mpi/config index 0c163ae82fa6e4afca829e0361e66d8688febbc1..935c17a38d3ad5e86bede8f86e7f96fbd27e97a6 100644 --- a/regtest/basic/rt22-mpi/config +++ b/regtest/basic/rt22-mpi/config @@ -1,3 +1,4 @@ +plumed_needs=cregex mpiprocs=2 type=driver arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2" diff --git a/regtest/basic/rt39/all.pdb b/regtest/basic/rt39/all.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e58977ca629b2ad76c2195600c0bdd7499552fd8 --- /dev/null +++ b/regtest/basic/rt39/all.pdb @@ -0,0 +1,590 @@ +ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00 +ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00 +ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00 +ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00 +ATOM 8 HL ALA 1 -1.845 0.961 -0.011 1.00 1.00 +ATOM 9 CA ALA 1 -0.003 -0.019 0.021 1.00 1.00 +ATOM 10 HA ALA 1 0.205 -1.051 0.259 1.00 1.00 +ATOM 11 CB ALA 1 0.009 0.135 -1.509 1.00 1.00 +ATOM 15 CRP ALA 1 1.121 0.799 0.663 1.00 1.00 +ATOM 16 OR ALA 1 1.723 1.669 0.043 1.00 1.00 +ATOM 17 NR ALA 1 1.423 0.519 1.941 1.00 1.00 +ATOM 18 HR ALA 1 0.873 -0.161 2.413 1.00 1.00 +ATOM 19 CR ALA 1 2.477 1.187 2.675 1.00 1.00 +END +FIXED +ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00 +ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00 +ATOM 6 OL ALA 1 -1.201 -0.849 2.425 1.00 1.00 +ATOM 7 NL ALA 1 -1.296 0.337 0.534 1.00 1.00 +ATOM 8 HL ALA 1 -1.807 0.951 -0.044 1.00 1.00 +ATOM 9 CA ALA 1 0.009 -0.067 0.033 1.00 1.00 +ATOM 10 HA ALA 1 0.175 -1.105 0.283 1.00 1.00 +ATOM 11 CB ALA 1 0.027 0.046 -1.501 1.00 1.00 +ATOM 15 CRP ALA 1 1.149 0.725 0.654 1.00 1.00 +ATOM 16 OR ALA 1 1.835 1.491 -0.011 1.00 1.00 +ATOM 17 NR ALA 1 1.380 0.537 1.968 1.00 1.00 +ATOM 18 HR ALA 1 0.764 -0.060 2.461 1.00 1.00 +ATOM 19 CR ALA 1 2.431 1.195 2.683 1.00 1.00 +END +ATOM 1 CL ALA 1 -2.990 0.383 2.277 1.00 1.00 +ATOM 5 CLP ALA 1 -1.664 -0.085 1.831 1.00 1.00 +ATOM 6 OL ALA 1 -0.987 -0.835 2.533 1.00 1.00 +ATOM 7 NL ALA 1 -1.227 0.364 0.646 1.00 1.00 +ATOM 8 HL ALA 1 -1.798 0.982 0.124 1.00 1.00 +ATOM 9 CA ALA 1 0.026 -0.028 0.044 1.00 1.00 +ATOM 10 HA ALA 1 0.224 -1.060 0.284 1.00 1.00 +ATOM 11 CB ALA 1 -0.076 0.107 -1.483 1.00 1.00 +ATOM 15 CRP ALA 1 1.217 0.776 0.577 1.00 1.00 +ATOM 16 OR ALA 1 1.900 1.463 -0.158 1.00 1.00 +ATOM 17 NR ALA 1 1.494 0.666 1.888 1.00 1.00 +ATOM 18 HR ALA 1 0.882 0.122 2.437 1.00 1.00 +ATOM 19 CR ALA 1 2.580 1.341 2.529 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.006 0.350 2.252 1.00 1.00 +ATOM 5 CLP ALA 1 -1.680 -0.112 1.826 1.00 1.00 +ATOM 6 OL ALA 1 -1.025 -0.896 2.508 1.00 1.00 +ATOM 7 NL ALA 1 -1.220 0.368 0.654 1.00 1.00 +ATOM 8 HL ALA 1 -1.771 1.013 0.137 1.00 1.00 +ATOM 9 CA ALA 1 0.040 -0.029 0.062 1.00 1.00 +ATOM 10 HA ALA 1 0.210 -1.076 0.277 1.00 1.00 +ATOM 11 CB ALA 1 -0.066 0.148 -1.465 1.00 1.00 +ATOM 15 CRP ALA 1 1.241 0.738 0.605 1.00 1.00 +ATOM 16 OR ALA 1 1.986 1.347 -0.125 1.00 1.00 +ATOM 17 NR ALA 1 1.446 0.694 1.940 1.00 1.00 +ATOM 18 HR ALA 1 0.796 0.210 2.481 1.00 1.00 +ATOM 19 CR ALA 1 2.544 1.350 2.582 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.002 0.343 2.271 1.00 1.00 +ATOM 5 CLP ALA 1 -1.672 -0.125 1.828 1.00 1.00 +ATOM 6 OL ALA 1 -1.028 -0.942 2.486 1.00 1.00 +ATOM 7 NL ALA 1 -1.213 0.373 0.670 1.00 1.00 +ATOM 8 HL ALA 1 -1.752 1.033 0.169 1.00 1.00 +ATOM 9 CA ALA 1 0.041 -0.032 0.055 1.00 1.00 +ATOM 10 HA ALA 1 0.201 -1.079 0.245 1.00 1.00 +ATOM 11 CB ALA 1 -0.079 0.194 -1.466 1.00 1.00 +ATOM 15 CRP ALA 1 1.257 0.720 0.601 1.00 1.00 +ATOM 16 OR ALA 1 2.057 1.240 -0.140 1.00 1.00 +ATOM 17 NR ALA 1 1.422 0.730 1.942 1.00 1.00 +ATOM 18 HR ALA 1 0.740 0.303 2.500 1.00 1.00 +ATOM 19 CR ALA 1 2.528 1.373 2.598 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.144 1.457 1.417 1.00 1.00 +ATOM 5 CLP ALA 1 -1.943 0.587 1.450 1.00 1.00 +ATOM 6 OL ALA 1 -1.588 0.028 2.480 1.00 1.00 +ATOM 7 NL ALA 1 -1.281 0.449 0.306 1.00 1.00 +ATOM 8 HL ALA 1 -1.578 0.914 -0.520 1.00 1.00 +ATOM 9 CA ALA 1 -0.132 -0.428 0.139 1.00 1.00 +ATOM 10 HA ALA 1 -0.264 -1.291 0.758 1.00 1.00 +ATOM 11 CB ALA 1 -0.066 -0.855 -1.329 1.00 1.00 +ATOM 15 CRP ALA 1 1.193 0.220 0.554 1.00 1.00 +ATOM 16 OR ALA 1 2.195 0.098 -0.140 1.00 1.00 +ATOM 17 NR ALA 1 1.224 0.872 1.737 1.00 1.00 +ATOM 18 HR ALA 1 0.399 0.943 2.273 1.00 1.00 +ATOM 19 CR ALA 1 2.413 1.511 2.254 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.140 1.441 1.453 1.00 1.00 +ATOM 5 CLP ALA 1 -1.944 0.576 1.465 1.00 1.00 +ATOM 6 OL ALA 1 -1.587 -0.018 2.487 1.00 1.00 +ATOM 7 NL ALA 1 -1.274 0.465 0.322 1.00 1.00 +ATOM 8 HL ALA 1 -1.571 0.957 -0.486 1.00 1.00 +ATOM 9 CA ALA 1 -0.124 -0.418 0.135 1.00 1.00 +ATOM 10 HA ALA 1 -0.274 -1.304 0.729 1.00 1.00 +ATOM 11 CB ALA 1 -0.063 -0.813 -1.347 1.00 1.00 +ATOM 15 CRP ALA 1 1.201 0.199 0.572 1.00 1.00 +ATOM 16 OR ALA 1 2.227 0.007 -0.072 1.00 1.00 +ATOM 17 NR ALA 1 1.215 0.910 1.709 1.00 1.00 +ATOM 18 HR ALA 1 0.369 1.020 2.200 1.00 1.00 +ATOM 19 CR ALA 1 2.393 1.536 2.237 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.140 1.420 1.442 1.00 1.00 +ATOM 5 CLP ALA 1 -1.948 0.546 1.448 1.00 1.00 +ATOM 6 OL ALA 1 -1.618 -0.065 2.460 1.00 1.00 +ATOM 7 NL ALA 1 -1.255 0.469 0.311 1.00 1.00 +ATOM 8 HL ALA 1 -1.538 0.979 -0.490 1.00 1.00 +ATOM 9 CA ALA 1 -0.107 -0.412 0.124 1.00 1.00 +ATOM 10 HA ALA 1 -0.257 -1.312 0.685 1.00 1.00 +ATOM 11 CB ALA 1 -0.028 -0.770 -1.375 1.00 1.00 +ATOM 15 CRP ALA 1 1.217 0.186 0.600 1.00 1.00 +ATOM 16 OR ALA 1 2.269 -0.069 0.026 1.00 1.00 +ATOM 17 NR ALA 1 1.193 0.966 1.687 1.00 1.00 +ATOM 18 HR ALA 1 0.333 1.114 2.120 1.00 1.00 +ATOM 19 CR ALA 1 2.377 1.589 2.240 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.110 1.698 0.880 1.00 1.00 +ATOM 5 CLP ALA 1 -2.021 0.734 1.142 1.00 1.00 +ATOM 6 OL ALA 1 -1.859 0.257 2.258 1.00 1.00 +ATOM 7 NL ALA 1 -1.229 0.414 0.114 1.00 1.00 +ATOM 8 HL ALA 1 -1.371 0.826 -0.771 1.00 1.00 +ATOM 9 CA ALA 1 -0.173 -0.593 0.188 1.00 1.00 +ATOM 10 HA ALA 1 -0.481 -1.374 0.851 1.00 1.00 +ATOM 11 CB ALA 1 0.011 -1.180 -1.220 1.00 1.00 +ATOM 15 CRP ALA 1 1.163 -0.060 0.716 1.00 1.00 +ATOM 16 OR ALA 1 2.227 -0.564 0.393 1.00 1.00 +ATOM 17 NR ALA 1 1.127 0.960 1.594 1.00 1.00 +ATOM 18 HR ALA 1 0.234 1.295 1.847 1.00 1.00 +ATOM 19 CR ALA 1 2.303 1.549 2.172 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.139 1.652 0.924 1.00 1.00 +ATOM 5 CLP ALA 1 -2.039 0.698 1.169 1.00 1.00 +ATOM 6 OL ALA 1 -1.868 0.201 2.278 1.00 1.00 +ATOM 7 NL ALA 1 -1.239 0.411 0.139 1.00 1.00 +ATOM 8 HL ALA 1 -1.385 0.842 -0.737 1.00 1.00 +ATOM 9 CA ALA 1 -0.173 -0.574 0.193 1.00 1.00 +ATOM 10 HA ALA 1 -0.477 -1.381 0.833 1.00 1.00 +ATOM 11 CB ALA 1 0.029 -1.142 -1.231 1.00 1.00 +ATOM 15 CRP ALA 1 1.162 -0.048 0.731 1.00 1.00 +ATOM 16 OR ALA 1 2.220 -0.597 0.472 1.00 1.00 +ATOM 17 NR ALA 1 1.122 1.024 1.537 1.00 1.00 +ATOM 18 HR ALA 1 0.233 1.395 1.752 1.00 1.00 +ATOM 19 CR ALA 1 2.300 1.629 2.102 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.706 1.088 0.468 1.00 1.00 +ATOM 5 CLP ALA 1 -2.458 0.598 1.082 1.00 1.00 +ATOM 6 OL ALA 1 -2.390 0.404 2.277 1.00 1.00 +ATOM 7 NL ALA 1 -1.427 0.382 0.258 1.00 1.00 +ATOM 8 HL ALA 1 -1.513 0.559 -0.713 1.00 1.00 +ATOM 9 CA ALA 1 -0.157 -0.192 0.685 1.00 1.00 +ATOM 10 HA ALA 1 -0.343 -0.912 1.470 1.00 1.00 +ATOM 11 CB ALA 1 0.462 -0.936 -0.512 1.00 1.00 +ATOM 15 CRP ALA 1 0.840 0.814 1.241 1.00 1.00 +ATOM 16 OR ALA 1 2.034 0.549 1.354 1.00 1.00 +ATOM 17 NR ALA 1 0.368 2.017 1.650 1.00 1.00 +ATOM 18 HR ALA 1 -0.613 2.169 1.589 1.00 1.00 +ATOM 19 CR ALA 1 1.215 3.044 2.195 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.699 1.173 0.487 1.00 1.00 +ATOM 5 CLP ALA 1 -2.464 0.631 1.079 1.00 1.00 +ATOM 6 OL ALA 1 -2.402 0.386 2.275 1.00 1.00 +ATOM 7 NL ALA 1 -1.434 0.437 0.260 1.00 1.00 +ATOM 8 HL ALA 1 -1.516 0.652 -0.701 1.00 1.00 +ATOM 9 CA ALA 1 -0.174 -0.174 0.667 1.00 1.00 +ATOM 10 HA ALA 1 -0.377 -0.924 1.411 1.00 1.00 +ATOM 11 CB ALA 1 0.451 -0.859 -0.570 1.00 1.00 +ATOM 15 CRP ALA 1 0.839 0.801 1.280 1.00 1.00 +ATOM 16 OR ALA 1 1.999 0.474 1.468 1.00 1.00 +ATOM 17 NR ALA 1 0.404 2.024 1.627 1.00 1.00 +ATOM 18 HR ALA 1 -0.565 2.225 1.505 1.00 1.00 +ATOM 19 CR ALA 1 1.262 3.025 2.214 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.653 0.990 1.121 1.00 1.00 +ATOM 5 CLP ALA 1 -2.321 0.364 1.249 1.00 1.00 +ATOM 6 OL ALA 1 -2.006 -0.222 2.265 1.00 1.00 +ATOM 7 NL ALA 1 -1.498 0.501 0.205 1.00 1.00 +ATOM 8 HL ALA 1 -1.794 0.978 -0.603 1.00 1.00 +ATOM 9 CA ALA 1 -0.190 -0.127 0.128 1.00 1.00 +ATOM 10 HA ALA 1 -0.216 -1.086 0.627 1.00 1.00 +ATOM 11 CB ALA 1 0.159 -0.359 -1.359 1.00 1.00 +ATOM 15 CRP ALA 1 0.933 0.668 0.793 1.00 1.00 +ATOM 16 OR ALA 1 2.107 0.313 0.705 1.00 1.00 +ATOM 17 NR ALA 1 0.604 1.770 1.498 1.00 1.00 +ATOM 18 HR ALA 1 -0.359 1.986 1.593 1.00 1.00 +ATOM 19 CR ALA 1 1.573 2.595 2.158 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.641 0.954 1.179 1.00 1.00 +ATOM 5 CLP ALA 1 -2.294 0.335 1.290 1.00 1.00 +ATOM 6 OL ALA 1 -1.964 -0.273 2.288 1.00 1.00 +ATOM 7 NL ALA 1 -1.485 0.499 0.235 1.00 1.00 +ATOM 8 HL ALA 1 -1.803 0.995 -0.564 1.00 1.00 +ATOM 9 CA ALA 1 -0.175 -0.118 0.130 1.00 1.00 +ATOM 10 HA ALA 1 -0.203 -1.077 0.601 1.00 1.00 +ATOM 11 CB ALA 1 0.162 -0.300 -1.355 1.00 1.00 +ATOM 15 CRP ALA 1 0.952 0.671 0.815 1.00 1.00 +ATOM 16 OR ALA 1 2.104 0.260 0.791 1.00 1.00 +ATOM 17 NR ALA 1 0.633 1.808 1.450 1.00 1.00 +ATOM 18 HR ALA 1 -0.328 2.065 1.503 1.00 1.00 +ATOM 19 CR ALA 1 1.608 2.627 2.129 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.635 0.925 1.244 1.00 1.00 +ATOM 5 CLP ALA 1 -2.297 0.305 1.309 1.00 1.00 +ATOM 6 OL ALA 1 -1.941 -0.334 2.290 1.00 1.00 +ATOM 7 NL ALA 1 -1.500 0.490 0.251 1.00 1.00 +ATOM 8 HL ALA 1 -1.827 1.009 -0.537 1.00 1.00 +ATOM 9 CA ALA 1 -0.178 -0.110 0.119 1.00 1.00 +ATOM 10 HA ALA 1 -0.205 -1.094 0.536 1.00 1.00 +ATOM 11 CB ALA 1 0.147 -0.217 -1.379 1.00 1.00 +ATOM 15 CRP ALA 1 0.943 0.643 0.832 1.00 1.00 +ATOM 16 OR ALA 1 2.074 0.198 0.871 1.00 1.00 +ATOM 17 NR ALA 1 0.637 1.821 1.423 1.00 1.00 +ATOM 18 HR ALA 1 -0.311 2.123 1.418 1.00 1.00 +ATOM 19 CR ALA 1 1.602 2.629 2.109 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.632 0.856 1.331 1.00 1.00 +ATOM 5 CLP ALA 1 -2.282 0.250 1.355 1.00 1.00 +ATOM 6 OL ALA 1 -1.906 -0.403 2.301 1.00 1.00 +ATOM 7 NL ALA 1 -1.515 0.478 0.275 1.00 1.00 +ATOM 8 HL ALA 1 -1.860 0.990 -0.485 1.00 1.00 +ATOM 9 CA ALA 1 -0.192 -0.105 0.098 1.00 1.00 +ATOM 10 HA ALA 1 -0.204 -1.121 0.473 1.00 1.00 +ATOM 11 CB ALA 1 0.129 -0.136 -1.408 1.00 1.00 +ATOM 15 CRP ALA 1 0.931 0.615 0.844 1.00 1.00 +ATOM 16 OR ALA 1 2.043 0.122 0.934 1.00 1.00 +ATOM 17 NR ALA 1 0.651 1.819 1.388 1.00 1.00 +ATOM 18 HR ALA 1 -0.283 2.155 1.349 1.00 1.00 +ATOM 19 CR ALA 1 1.624 2.595 2.115 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.628 0.823 1.358 1.00 1.00 +ATOM 5 CLP ALA 1 -2.277 0.241 1.370 1.00 1.00 +ATOM 6 OL ALA 1 -1.871 -0.396 2.325 1.00 1.00 +ATOM 7 NL ALA 1 -1.525 0.469 0.284 1.00 1.00 +ATOM 8 HL ALA 1 -1.898 0.970 -0.482 1.00 1.00 +ATOM 9 CA ALA 1 -0.195 -0.094 0.086 1.00 1.00 +ATOM 10 HA ALA 1 -0.203 -1.122 0.423 1.00 1.00 +ATOM 11 CB ALA 1 0.146 -0.058 -1.413 1.00 1.00 +ATOM 15 CRP ALA 1 0.919 0.599 0.874 1.00 1.00 +ATOM 16 OR ALA 1 1.997 0.065 1.039 1.00 1.00 +ATOM 17 NR ALA 1 0.655 1.830 1.373 1.00 1.00 +ATOM 18 HR ALA 1 -0.248 2.200 1.261 1.00 1.00 +ATOM 19 CR ALA 1 1.625 2.581 2.124 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.539 0.055 1.657 1.00 1.00 +ATOM 5 CLP ALA 1 -2.117 -0.208 1.378 1.00 1.00 +ATOM 6 OL ALA 1 -1.453 -0.902 2.125 1.00 1.00 +ATOM 7 NL ALA 1 -1.602 0.351 0.289 1.00 1.00 +ATOM 8 HL ALA 1 -2.185 0.875 -0.310 1.00 1.00 +ATOM 9 CA ALA 1 -0.243 0.129 -0.186 1.00 1.00 +ATOM 10 HA ALA 1 -0.041 -0.924 -0.159 1.00 1.00 +ATOM 11 CB ALA 1 -0.153 0.625 -1.651 1.00 1.00 +ATOM 15 CRP ALA 1 0.852 0.806 0.637 1.00 1.00 +ATOM 16 OR ALA 1 2.007 0.400 0.594 1.00 1.00 +ATOM 17 NR ALA 1 0.508 1.855 1.401 1.00 1.00 +ATOM 18 HR ALA 1 -0.445 2.112 1.454 1.00 1.00 +ATOM 19 CR ALA 1 1.460 2.569 2.226 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.578 0.084 1.603 1.00 1.00 +ATOM 5 CLP ALA 1 -2.140 -0.156 1.375 1.00 1.00 +ATOM 6 OL ALA 1 -1.473 -0.732 2.197 1.00 1.00 +ATOM 7 NL ALA 1 -1.623 0.335 0.237 1.00 1.00 +ATOM 8 HL ALA 1 -2.220 0.753 -0.416 1.00 1.00 +ATOM 9 CA ALA 1 -0.253 0.120 -0.195 1.00 1.00 +ATOM 10 HA ALA 1 -0.048 -0.931 -0.153 1.00 1.00 +ATOM 11 CB ALA 1 -0.128 0.612 -1.663 1.00 1.00 +ATOM 15 CRP ALA 1 0.823 0.801 0.637 1.00 1.00 +ATOM 16 OR ALA 1 1.969 0.367 0.665 1.00 1.00 +ATOM 17 NR ALA 1 0.477 1.912 1.333 1.00 1.00 +ATOM 18 HR ALA 1 -0.468 2.199 1.317 1.00 1.00 +ATOM 19 CR ALA 1 1.410 2.627 2.163 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.113 1.661 1.504 1.00 1.00 +ATOM 5 CLP ALA 1 -1.769 1.059 1.566 1.00 1.00 +ATOM 6 OL ALA 1 -1.201 0.940 2.629 1.00 1.00 +ATOM 7 NL ALA 1 -1.219 0.714 0.392 1.00 1.00 +ATOM 8 HL ALA 1 -1.742 0.797 -0.435 1.00 1.00 +ATOM 9 CA ALA 1 0.058 0.023 0.242 1.00 1.00 +ATOM 10 HA ALA 1 -0.001 -0.896 0.782 1.00 1.00 +ATOM 11 CB ALA 1 0.235 -0.295 -1.249 1.00 1.00 +ATOM 15 CRP ALA 1 1.299 0.757 0.745 1.00 1.00 +ATOM 16 OR ALA 1 2.276 0.138 1.135 1.00 1.00 +ATOM 17 NR ALA 1 1.277 2.102 0.736 1.00 1.00 +ATOM 18 HR ALA 1 0.447 2.567 0.458 1.00 1.00 +ATOM 19 CR ALA 1 2.391 2.896 1.191 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.089 1.850 1.546 1.00 1.00 +ATOM 5 CLP ALA 1 -1.667 1.457 1.629 1.00 1.00 +ATOM 6 OL ALA 1 -0.974 1.868 2.533 1.00 1.00 +ATOM 7 NL ALA 1 -1.204 0.683 0.642 1.00 1.00 +ATOM 8 HL ALA 1 -1.844 0.360 -0.021 1.00 1.00 +ATOM 9 CA ALA 1 0.126 0.105 0.564 1.00 1.00 +ATOM 10 HA ALA 1 0.239 -0.555 1.391 1.00 1.00 +ATOM 11 CB ALA 1 0.215 -0.722 -0.739 1.00 1.00 +ATOM 15 CRP ALA 1 1.311 1.068 0.623 1.00 1.00 +ATOM 16 OR ALA 1 2.369 0.726 1.149 1.00 1.00 +ATOM 17 NR ALA 1 1.156 2.292 0.077 1.00 1.00 +ATOM 18 HR ALA 1 0.273 2.549 -0.285 1.00 1.00 +ATOM 19 CR ALA 1 2.201 3.277 0.107 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.102 1.775 1.619 1.00 1.00 +ATOM 5 CLP ALA 1 -1.661 1.466 1.659 1.00 1.00 +ATOM 6 OL ALA 1 -0.945 1.961 2.476 1.00 1.00 +ATOM 7 NL ALA 1 -1.205 0.663 0.688 1.00 1.00 +ATOM 8 HL ALA 1 -1.854 0.269 0.091 1.00 1.00 +ATOM 9 CA ALA 1 0.147 0.134 0.561 1.00 1.00 +ATOM 10 HA ALA 1 0.300 -0.545 1.355 1.00 1.00 +ATOM 11 CB ALA 1 0.237 -0.632 -0.776 1.00 1.00 +ATOM 15 CRP ALA 1 1.306 1.133 0.628 1.00 1.00 +ATOM 16 OR ALA 1 2.361 0.819 1.176 1.00 1.00 +ATOM 17 NR ALA 1 1.129 2.345 0.068 1.00 1.00 +ATOM 18 HR ALA 1 0.252 2.577 -0.315 1.00 1.00 +ATOM 19 CR ALA 1 2.150 3.364 0.108 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.137 1.689 1.564 1.00 1.00 +ATOM 5 CLP ALA 1 -1.674 1.466 1.595 1.00 1.00 +ATOM 6 OL ALA 1 -0.991 2.041 2.377 1.00 1.00 +ATOM 7 NL ALA 1 -1.178 0.640 0.664 1.00 1.00 +ATOM 8 HL ALA 1 -1.829 0.190 0.106 1.00 1.00 +ATOM 9 CA ALA 1 0.192 0.170 0.547 1.00 1.00 +ATOM 10 HA ALA 1 0.347 -0.550 1.313 1.00 1.00 +ATOM 11 CB ALA 1 0.333 -0.536 -0.821 1.00 1.00 +ATOM 15 CRP ALA 1 1.325 1.194 0.686 1.00 1.00 +ATOM 16 OR ALA 1 2.348 0.906 1.293 1.00 1.00 +ATOM 17 NR ALA 1 1.165 2.398 0.103 1.00 1.00 +ATOM 18 HR ALA 1 0.311 2.617 -0.339 1.00 1.00 +ATOM 19 CR ALA 1 2.173 3.424 0.206 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.342 1.726 1.297 1.00 1.00 +ATOM 5 CLP ALA 1 -1.882 1.644 1.449 1.00 1.00 +ATOM 6 OL ALA 1 -1.296 2.423 2.124 1.00 1.00 +ATOM 7 NL ALA 1 -1.259 0.684 0.740 1.00 1.00 +ATOM 8 HL ALA 1 -1.839 0.091 0.256 1.00 1.00 +ATOM 9 CA ALA 1 0.138 0.295 0.784 1.00 1.00 +ATOM 10 HA ALA 1 0.267 -0.321 1.638 1.00 1.00 +ATOM 11 CB ALA 1 0.437 -0.541 -0.481 1.00 1.00 +ATOM 15 CRP ALA 1 1.207 1.385 0.899 1.00 1.00 +ATOM 16 OR ALA 1 2.160 1.248 1.674 1.00 1.00 +ATOM 17 NR ALA 1 1.092 2.478 0.129 1.00 1.00 +ATOM 18 HR ALA 1 0.291 2.586 -0.440 1.00 1.00 +ATOM 19 CR ALA 1 2.044 3.567 0.190 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.361 1.726 1.315 1.00 1.00 +ATOM 5 CLP ALA 1 -1.890 1.687 1.423 1.00 1.00 +ATOM 6 OL ALA 1 -1.302 2.522 2.029 1.00 1.00 +ATOM 7 NL ALA 1 -1.285 0.691 0.757 1.00 1.00 +ATOM 8 HL ALA 1 -1.865 0.049 0.326 1.00 1.00 +ATOM 9 CA ALA 1 0.123 0.321 0.749 1.00 1.00 +ATOM 10 HA ALA 1 0.270 -0.331 1.585 1.00 1.00 +ATOM 11 CB ALA 1 0.408 -0.470 -0.534 1.00 1.00 +ATOM 15 CRP ALA 1 1.192 1.410 0.900 1.00 1.00 +ATOM 16 OR ALA 1 2.114 1.273 1.701 1.00 1.00 +ATOM 17 NR ALA 1 1.111 2.493 0.112 1.00 1.00 +ATOM 18 HR ALA 1 0.326 2.609 -0.490 1.00 1.00 +ATOM 19 CR ALA 1 2.068 3.578 0.188 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.419 1.747 1.251 1.00 1.00 +ATOM 5 CLP ALA 1 -1.947 1.630 1.371 1.00 1.00 +ATOM 6 OL ALA 1 -1.331 2.379 2.060 1.00 1.00 +ATOM 7 NL ALA 1 -1.380 0.668 0.616 1.00 1.00 +ATOM 8 HL ALA 1 -1.992 0.115 0.104 1.00 1.00 +ATOM 9 CA ALA 1 0.007 0.227 0.571 1.00 1.00 +ATOM 10 HA ALA 1 0.086 -0.578 1.262 1.00 1.00 +ATOM 11 CB ALA 1 0.288 -0.306 -0.835 1.00 1.00 +ATOM 15 CRP ALA 1 1.132 1.190 0.974 1.00 1.00 +ATOM 16 OR ALA 1 1.974 0.858 1.808 1.00 1.00 +ATOM 17 NR ALA 1 1.199 2.390 0.352 1.00 1.00 +ATOM 18 HR ALA 1 0.482 2.643 -0.277 1.00 1.00 +ATOM 19 CR ALA 1 2.218 3.363 0.657 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.430 1.748 1.261 1.00 1.00 +ATOM 5 CLP ALA 1 -1.958 1.650 1.340 1.00 1.00 +ATOM 6 OL ALA 1 -1.333 2.471 1.961 1.00 1.00 +ATOM 7 NL ALA 1 -1.392 0.653 0.642 1.00 1.00 +ATOM 8 HL ALA 1 -2.018 0.061 0.177 1.00 1.00 +ATOM 9 CA ALA 1 -0.005 0.219 0.569 1.00 1.00 +ATOM 10 HA ALA 1 0.083 -0.615 1.230 1.00 1.00 +ATOM 11 CB ALA 1 0.266 -0.275 -0.863 1.00 1.00 +ATOM 15 CRP ALA 1 1.126 1.166 0.993 1.00 1.00 +ATOM 16 OR ALA 1 1.918 0.834 1.868 1.00 1.00 +ATOM 17 NR ALA 1 1.248 2.346 0.359 1.00 1.00 +ATOM 18 HR ALA 1 0.548 2.609 -0.299 1.00 1.00 +ATOM 19 CR ALA 1 2.271 3.308 0.675 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.438 1.702 1.306 1.00 1.00 +ATOM 5 CLP ALA 1 -1.962 1.659 1.317 1.00 1.00 +ATOM 6 OL ALA 1 -1.332 2.532 1.870 1.00 1.00 +ATOM 7 NL ALA 1 -1.406 0.632 0.671 1.00 1.00 +ATOM 8 HL ALA 1 -2.029 0.002 0.252 1.00 1.00 +ATOM 9 CA ALA 1 -0.007 0.228 0.554 1.00 1.00 +ATOM 10 HA ALA 1 0.103 -0.631 1.184 1.00 1.00 +ATOM 11 CB ALA 1 0.255 -0.224 -0.899 1.00 1.00 +ATOM 15 CRP ALA 1 1.124 1.169 1.002 1.00 1.00 +ATOM 16 OR ALA 1 1.889 0.829 1.901 1.00 1.00 +ATOM 17 NR ALA 1 1.265 2.342 0.365 1.00 1.00 +ATOM 18 HR ALA 1 0.590 2.614 -0.306 1.00 1.00 +ATOM 19 CR ALA 1 2.313 3.280 0.698 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.441 1.677 1.342 1.00 1.00 +ATOM 5 CLP ALA 1 -1.971 1.666 1.304 1.00 1.00 +ATOM 6 OL ALA 1 -1.348 2.594 1.774 1.00 1.00 +ATOM 7 NL ALA 1 -1.408 0.602 0.696 1.00 1.00 +ATOM 8 HL ALA 1 -2.050 -0.062 0.329 1.00 1.00 +ATOM 9 CA ALA 1 -0.014 0.235 0.538 1.00 1.00 +ATOM 10 HA ALA 1 0.114 -0.660 1.127 1.00 1.00 +ATOM 11 CB ALA 1 0.223 -0.161 -0.935 1.00 1.00 +ATOM 15 CRP ALA 1 1.115 1.153 1.020 1.00 1.00 +ATOM 16 OR ALA 1 1.857 0.813 1.931 1.00 1.00 +ATOM 17 NR ALA 1 1.290 2.335 0.385 1.00 1.00 +ATOM 18 HR ALA 1 0.632 2.617 -0.298 1.00 1.00 +ATOM 19 CR ALA 1 2.337 3.252 0.749 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.443 1.670 1.352 1.00 1.00 +ATOM 5 CLP ALA 1 -1.973 1.670 1.295 1.00 1.00 +ATOM 6 OL ALA 1 -1.351 2.609 1.744 1.00 1.00 +ATOM 7 NL ALA 1 -1.409 0.597 0.704 1.00 1.00 +ATOM 8 HL ALA 1 -2.050 -0.076 0.355 1.00 1.00 +ATOM 9 CA ALA 1 -0.014 0.237 0.533 1.00 1.00 +ATOM 10 HA ALA 1 0.119 -0.663 1.113 1.00 1.00 +ATOM 11 CB ALA 1 0.217 -0.147 -0.945 1.00 1.00 +ATOM 15 CRP ALA 1 1.115 1.152 1.023 1.00 1.00 +ATOM 16 OR ALA 1 1.849 0.808 1.938 1.00 1.00 +ATOM 17 NR ALA 1 1.296 2.334 0.388 1.00 1.00 +ATOM 18 HR ALA 1 0.638 2.620 -0.293 1.00 1.00 +ATOM 19 CR ALA 1 2.342 3.249 0.754 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.451 1.630 1.422 1.00 1.00 +ATOM 5 CLP ALA 1 -1.983 1.689 1.248 1.00 1.00 +ATOM 6 OL ALA 1 -1.374 2.689 1.550 1.00 1.00 +ATOM 7 NL ALA 1 -1.421 0.569 0.756 1.00 1.00 +ATOM 8 HL ALA 1 -2.045 -0.151 0.513 1.00 1.00 +ATOM 9 CA ALA 1 -0.017 0.248 0.499 1.00 1.00 +ATOM 10 HA ALA 1 0.149 -0.681 1.023 1.00 1.00 +ATOM 11 CB ALA 1 0.171 -0.057 -0.999 1.00 1.00 +ATOM 15 CRP ALA 1 1.111 1.147 1.033 1.00 1.00 +ATOM 16 OR ALA 1 1.807 0.781 1.969 1.00 1.00 +ATOM 17 NR ALA 1 1.327 2.329 0.410 1.00 1.00 +ATOM 18 HR ALA 1 0.679 2.635 -0.277 1.00 1.00 +ATOM 19 CR ALA 1 2.372 3.237 0.799 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.331 1.449 1.617 1.00 1.00 +ATOM 5 CLP ALA 1 -1.868 1.399 1.408 1.00 1.00 +ATOM 6 OL ALA 1 -1.169 2.255 1.904 1.00 1.00 +ATOM 7 NL ALA 1 -1.424 0.371 0.676 1.00 1.00 +ATOM 8 HL ALA 1 -2.118 -0.203 0.289 1.00 1.00 +ATOM 9 CA ALA 1 -0.062 0.001 0.310 1.00 1.00 +ATOM 10 HA ALA 1 -0.008 -1.054 0.497 1.00 1.00 +ATOM 11 CB ALA 1 0.131 0.162 -1.216 1.00 1.00 +ATOM 15 CRP ALA 1 1.142 0.546 1.099 1.00 1.00 +ATOM 16 OR ALA 1 1.741 -0.171 1.894 1.00 1.00 +ATOM 17 NR ALA 1 1.537 1.815 0.864 1.00 1.00 +ATOM 18 HR ALA 1 0.963 2.391 0.297 1.00 1.00 +ATOM 19 CR ALA 1 2.669 2.426 1.513 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.321 1.436 1.650 1.00 1.00 +ATOM 5 CLP ALA 1 -1.870 1.422 1.372 1.00 1.00 +ATOM 6 OL ALA 1 -1.182 2.323 1.789 1.00 1.00 +ATOM 7 NL ALA 1 -1.422 0.347 0.697 1.00 1.00 +ATOM 8 HL ALA 1 -2.106 -0.263 0.374 1.00 1.00 +ATOM 9 CA ALA 1 -0.057 0.008 0.290 1.00 1.00 +ATOM 10 HA ALA 1 0.002 -1.051 0.446 1.00 1.00 +ATOM 11 CB ALA 1 0.113 0.213 -1.212 1.00 1.00 +ATOM 15 CRP ALA 1 1.139 0.538 1.102 1.00 1.00 +ATOM 16 OR ALA 1 1.724 -0.196 1.881 1.00 1.00 +ATOM 17 NR ALA 1 1.539 1.803 0.879 1.00 1.00 +ATOM 18 HR ALA 1 0.972 2.397 0.326 1.00 1.00 +ATOM 19 CR ALA 1 2.672 2.407 1.539 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.318 1.434 1.657 1.00 1.00 +ATOM 5 CLP ALA 1 -1.871 1.426 1.363 1.00 1.00 +ATOM 6 OL ALA 1 -1.186 2.341 1.756 1.00 1.00 +ATOM 7 NL ALA 1 -1.422 0.343 0.704 1.00 1.00 +ATOM 8 HL ALA 1 -2.101 -0.279 0.398 1.00 1.00 +ATOM 9 CA ALA 1 -0.058 0.010 0.290 1.00 1.00 +ATOM 10 HA ALA 1 0.005 -1.051 0.433 1.00 1.00 +ATOM 11 CB ALA 1 0.109 0.227 -1.215 1.00 1.00 +ATOM 15 CRP ALA 1 1.138 0.536 1.100 1.00 1.00 +ATOM 16 OR ALA 1 1.723 -0.202 1.878 1.00 1.00 +ATOM 17 NR ALA 1 1.539 1.802 0.887 1.00 1.00 +ATOM 18 HR ALA 1 0.970 2.398 0.335 1.00 1.00 +ATOM 19 CR ALA 1 2.675 2.402 1.547 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.297 1.417 1.700 1.00 1.00 +ATOM 5 CLP ALA 1 -1.874 1.437 1.310 1.00 1.00 +ATOM 6 OL ALA 1 -1.214 2.432 1.560 1.00 1.00 +ATOM 7 NL ALA 1 -1.412 0.320 0.746 1.00 1.00 +ATOM 8 HL ALA 1 -2.060 -0.372 0.544 1.00 1.00 +ATOM 9 CA ALA 1 -0.065 0.025 0.282 1.00 1.00 +ATOM 10 HA ALA 1 0.023 -1.051 0.357 1.00 1.00 +ATOM 11 CB ALA 1 0.071 0.308 -1.213 1.00 1.00 +ATOM 15 CRP ALA 1 1.141 0.510 1.103 1.00 1.00 +ATOM 16 OR ALA 1 1.724 -0.245 1.863 1.00 1.00 +ATOM 17 NR ALA 1 1.541 1.794 0.938 1.00 1.00 +ATOM 18 HR ALA 1 0.957 2.397 0.401 1.00 1.00 +ATOM 19 CR ALA 1 2.683 2.371 1.604 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.283 1.421 1.730 1.00 1.00 +ATOM 5 CLP ALA 1 -1.874 1.449 1.277 1.00 1.00 +ATOM 6 OL ALA 1 -1.222 2.476 1.436 1.00 1.00 +ATOM 7 NL ALA 1 -1.405 0.299 0.773 1.00 1.00 +ATOM 8 HL ALA 1 -2.034 -0.422 0.640 1.00 1.00 +ATOM 9 CA ALA 1 -0.063 0.028 0.272 1.00 1.00 +ATOM 10 HA ALA 1 0.015 -1.050 0.307 1.00 1.00 +ATOM 11 CB ALA 1 0.057 0.364 -1.214 1.00 1.00 +ATOM 15 CRP ALA 1 1.134 0.492 1.093 1.00 1.00 +ATOM 16 OR ALA 1 1.729 -0.288 1.825 1.00 1.00 +ATOM 17 NR ALA 1 1.539 1.779 0.976 1.00 1.00 +ATOM 18 HR ALA 1 0.945 2.388 0.456 1.00 1.00 +ATOM 19 CR ALA 1 2.682 2.335 1.653 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.265 1.435 1.760 1.00 1.00 +ATOM 5 CLP ALA 1 -1.868 1.457 1.257 1.00 1.00 +ATOM 6 OL ALA 1 -1.229 2.500 1.343 1.00 1.00 +ATOM 7 NL ALA 1 -1.398 0.292 0.802 1.00 1.00 +ATOM 8 HL ALA 1 -2.014 -0.454 0.728 1.00 1.00 +ATOM 9 CA ALA 1 -0.067 0.024 0.264 1.00 1.00 +ATOM 10 HA ALA 1 0.011 -1.049 0.257 1.00 1.00 +ATOM 11 CB ALA 1 0.028 0.426 -1.206 1.00 1.00 +ATOM 15 CRP ALA 1 1.144 0.464 1.092 1.00 1.00 +ATOM 16 OR ALA 1 1.748 -0.346 1.781 1.00 1.00 +ATOM 17 NR ALA 1 1.532 1.754 1.029 1.00 1.00 +ATOM 18 HR ALA 1 0.931 2.385 0.536 1.00 1.00 +ATOM 19 CR ALA 1 2.676 2.280 1.721 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.236 1.453 1.772 1.00 1.00 +ATOM 5 CLP ALA 1 -1.865 1.473 1.217 1.00 1.00 +ATOM 6 OL ALA 1 -1.244 2.522 1.222 1.00 1.00 +ATOM 7 NL ALA 1 -1.388 0.292 0.824 1.00 1.00 +ATOM 8 HL ALA 1 -1.982 -0.485 0.827 1.00 1.00 +ATOM 9 CA ALA 1 -0.066 0.031 0.248 1.00 1.00 +ATOM 10 HA ALA 1 0.018 -1.048 0.230 1.00 1.00 +ATOM 11 CB ALA 1 0.011 0.464 -1.213 1.00 1.00 +ATOM 15 CRP ALA 1 1.144 0.452 1.088 1.00 1.00 +ATOM 16 OR ALA 1 1.767 -0.373 1.737 1.00 1.00 +ATOM 17 NR ALA 1 1.517 1.749 1.061 1.00 1.00 +ATOM 18 HR ALA 1 0.906 2.387 0.586 1.00 1.00 +ATOM 19 CR ALA 1 2.660 2.262 1.754 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.225 1.461 1.784 1.00 1.00 +ATOM 5 CLP ALA 1 -1.878 1.466 1.191 1.00 1.00 +ATOM 6 OL ALA 1 -1.276 2.527 1.106 1.00 1.00 +ATOM 7 NL ALA 1 -1.375 0.274 0.839 1.00 1.00 +ATOM 8 HL ALA 1 -1.947 -0.517 0.921 1.00 1.00 +ATOM 9 CA ALA 1 -0.077 0.024 0.236 1.00 1.00 +ATOM 10 HA ALA 1 0.009 -1.048 0.194 1.00 1.00 +ATOM 11 CB ALA 1 -0.004 0.503 -1.214 1.00 1.00 +ATOM 15 CRP ALA 1 1.144 0.436 1.066 1.00 1.00 +ATOM 16 OR ALA 1 1.800 -0.403 1.678 1.00 1.00 +ATOM 17 NR ALA 1 1.483 1.736 1.091 1.00 1.00 +ATOM 18 HR ALA 1 0.861 2.388 0.647 1.00 1.00 +ATOM 19 CR ALA 1 2.642 2.246 1.792 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.212 1.465 1.797 1.00 1.00 +ATOM 5 CLP ALA 1 -1.874 1.470 1.168 1.00 1.00 +ATOM 6 OL ALA 1 -1.286 2.526 1.008 1.00 1.00 +ATOM 7 NL ALA 1 -1.363 0.265 0.860 1.00 1.00 +ATOM 8 HL ALA 1 -1.914 -0.534 1.016 1.00 1.00 +ATOM 9 CA ALA 1 -0.074 0.012 0.232 1.00 1.00 +ATOM 10 HA ALA 1 0.001 -1.058 0.173 1.00 1.00 +ATOM 11 CB ALA 1 -0.020 0.528 -1.210 1.00 1.00 +ATOM 15 CRP ALA 1 1.147 0.408 1.060 1.00 1.00 +ATOM 16 OR ALA 1 1.827 -0.445 1.625 1.00 1.00 +ATOM 17 NR ALA 1 1.461 1.721 1.140 1.00 1.00 +ATOM 18 HR ALA 1 0.821 2.361 0.731 1.00 1.00 +ATOM 19 CR ALA 1 2.614 2.214 1.845 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.185 1.487 1.790 1.00 1.00 +ATOM 5 CLP ALA 1 -1.865 1.480 1.139 1.00 1.00 +ATOM 6 OL ALA 1 -1.293 2.532 0.896 1.00 1.00 +ATOM 7 NL ALA 1 -1.349 0.268 0.862 1.00 1.00 +ATOM 8 HL ALA 1 -1.881 -0.527 1.095 1.00 1.00 +ATOM 9 CA ALA 1 -0.065 0.013 0.226 1.00 1.00 +ATOM 10 HA ALA 1 -0.006 -1.063 0.151 1.00 1.00 +ATOM 11 CB ALA 1 -0.019 0.539 -1.224 1.00 1.00 +ATOM 15 CRP ALA 1 1.170 0.398 1.031 1.00 1.00 +ATOM 16 OR ALA 1 1.871 -0.463 1.540 1.00 1.00 +ATOM 17 NR ALA 1 1.447 1.706 1.159 1.00 1.00 +ATOM 18 HR ALA 1 0.788 2.362 0.800 1.00 1.00 +ATOM 19 CR ALA 1 2.602 2.205 1.868 1.00 1.00 +END +ATOM 1 CL ALA 1 -3.257 1.605 1.105 1.00 1.00 +ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00 +ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00 +ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00 +ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00 +ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00 +ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00 +ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00 +ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00 +ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00 +ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00 +ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00 +ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00 +END +FIXED diff --git a/regtest/basic/rt39/config b/regtest/basic/rt39/config index 12212027e5d72c2e34b01079f3388bab132eda26..211a1b8f299db32d54c80e0b516931c2a7faa3d2 100644 --- a/regtest/basic/rt39/config +++ b/regtest/basic/rt39/config @@ -1,3 +1,3 @@ type=driver arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" -extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb " +extra_files="../../trajectories/diala_traj_nm.xyz" diff --git a/regtest/basic/rt45-mpi/atom_forces.0.reference b/regtest/basic/rt45-mpi/atom_forces.0.reference index 274ea13b8d85c9346515176be5a0f4394a2a8528..65da213c488178d649516ebae57481633fd5e96e 100644 --- a/regtest/basic/rt45-mpi/atom_forces.0.reference +++ b/regtest/basic/rt45-mpi/atom_forces.0.reference @@ -1,2614 +1,2614 @@ 2612 -917.684268 1021.626343 -1246.886848 -X -291.061890 256.479825 108.792230 -X 0.000000 0.000000 0.000000 -X 0.000000 0.000000 0.000000 -X 0.000000 0.000000 0.000000 -X -163.273035 51.206788 15.398067 -X 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-X 0.000000 0.000000 0.000000 -X 0.000000 0.000000 0.000000 -X 2.211394 -4.305074 2.521377 +X 0.364300 1.281460 -3.051362 +X -6.215965 -1.586388 2.568672 +X -561.826572 -203.110355 -225.146384 +X 374.657377 -337.485556 762.654529 +X 563.115010 165.600179 -848.730804 +X -110.911117 -646.713760 1221.937126 +X -554.720872 -515.142903 421.974994 +X 739.341080 893.894839 -648.973465 +X -78.862956 3.629883 -167.861633 +X -17.097479 22.912620 29.527658 +X 10.056213 24.253394 29.695460 +X 158.707666 33.169541 -570.723965 +X -15.453259 -46.978737 180.066594 +X -83.535964 -14.334309 146.574844 +X -404.123580 -65.569435 276.292376 +X 486.401120 211.328278 69.099866 +X -282.848875 -15.861055 -199.499951 +X 192.890426 184.830235 -159.229656 +X -245.978269 -103.604091 17.370249 +X 361.748833 407.821264 -474.755486 +X -107.630620 41.272886 -55.888398 +X -1.363923 3.931213 -0.442229 +X -3.378501 -0.195923 1.159618 +X -8.990555 145.364523 93.932664 +X -116.022952 184.134986 107.454367 +X -535.923785 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-584.381835 -136.860827 +X -171.716589 423.253112 555.931275 +X -13.258644 118.075131 81.379969 +X 17.386786 -34.993853 -23.337904 +X 18.897171 -67.841262 -40.771419 +X 46.071733 91.941526 -71.060099 +X -12.535858 8.195614 9.551487 +X 8.348690 -5.604326 -6.955474 +X 0.784284 -1.397990 -3.112711 +X 0.546420 -12.556459 -10.826888 +X -0.000434 -0.002537 0.016092 +X 0.009726 0.000652 -0.023012 +X 0.073535 -0.025837 -0.272279 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 152.021513 -67.337609 -41.410855 +X -179.593387 94.110312 258.968489 +X 123.619550 112.327086 88.656550 +X -147.035760 9.843291 68.991662 +X 249.491935 -4.880887 -137.001085 +X -33.155231 0.459774 16.951672 +X 38.717119 -41.245332 -160.388570 +X 12.195760 13.133118 -0.444086 +X -45.172885 43.176403 180.942112 +X 12.990159 -37.024951 -53.055034 +X 0.641977 -8.844291 -13.092351 +X 0.076808 -0.207327 -0.303082 +X 8.827974 -12.841084 -12.244250 +X 1.444756 0.046550 -1.060132 +X 2.281971 -12.191797 -3.527972 +X 8.273910 6.670410 0.988656 +X -0.177369 0.210808 -0.437284 +X -22.043223 -14.811754 -8.706114 +X 71.042243 -30.297872 45.830977 +X -0.278610 -1.562628 7.345293 +X 0.000000 0.000000 0.000000 +X -0.092940 -0.015177 0.006043 +X -37.479246 8.305468 -20.955310 +X 358.592476 -94.421684 -2.742121 +X 0.493864 0.700056 0.280053 +X -67.409754 78.445823 -182.529225 +X -200.195348 31.730890 14.944667 +X -4.073448 33.009639 77.762599 +X -287.126337 -143.970323 -53.237299 +X -393.227626 136.240474 278.284315 +X 321.803708 161.230683 -205.855422 +X 312.045788 314.409337 -192.642622 +X 12.903816 12.087839 277.730082 +X -290.079089 -25.600304 -65.815986 +X -60.717447 60.441377 -28.155157 +X 79.327051 -474.868249 100.003621 +X 311.976130 -144.799734 -291.555804 +X -80.462966 -7.980177 281.332320 +X -34.042695 108.138064 155.427951 +X 86.614160 34.969737 46.563517 +X -96.916367 -76.704033 -246.526010 +X 24.741551 5.143337 29.353740 +X -23.304988 22.042013 -17.369109 +X -0.645170 -2.445682 1.130477 +X -3.288654 -3.382572 1.897745 +X 1.485507 0.017101 3.397571 +X 1.133689 0.859387 1.498740 +X 0.000000 0.000000 0.000000 +X 3.323500 3.552617 0.995741 +X 0.000000 0.000000 0.000000 +X 2.377525 2.435214 1.188699 +X 0.000000 0.000000 0.000000 +X -0.688963 -1.392746 1.922934 +X 0.000000 0.000000 0.000000 +X -2.844126 -4.068649 2.431337 +X 0.000000 0.000000 0.000000 +X -47.422988 -44.010614 -32.120654 +X 10.678435 24.241493 -7.444520 +X 12.096754 5.610319 26.588700 +X -4.150533 10.246815 1.160187 +X 1.348957 -53.091219 2.377726 +X -0.430381 8.420295 -2.940325 +X -8.277186 17.292774 -5.512170 +X 2.952936 -6.175804 8.919480 +X 10.643432 -14.158321 5.360440 +X 5.141005 48.673087 -76.774009 +X -0.216062 1.397947 -0.885418 +X -0.198747 -0.442470 0.680833 +X 0.436213 -1.960869 2.247482 +X 0.639167 0.728911 -4.746665 +X -0.129342 0.609839 0.320268 +X 0.570778 1.464087 1.958514 +X 41.130332 -1.091944 27.662607 +X 0.000000 0.000000 0.000000 +X 0.230526 0.005988 0.042912 +X -2.689765 25.122847 -34.590930 +X 91.339723 148.071653 -133.431464 +X 31.632271 -63.652654 224.469399 +X -147.883796 -36.333410 26.564330 +X 269.682652 -21.440831 -307.861729 +X -429.182339 -250.876476 130.142813 +X -160.981827 -275.651063 424.548876 +X 62.655644 445.346985 -464.827031 +X 98.400157 -5.028172 75.744441 +X -29.223428 25.030943 -19.248939 +X -4.521006 2.203253 3.127565 +X 228.227062 8.425615 -208.521513 +X -48.092878 -32.679865 60.370147 +X -66.221579 4.334150 66.232860 +X 19.566067 -8.955880 411.980058 +X 2.632596 87.288310 -200.275890 +X 24.618463 -164.367177 -180.736872 +X 158.389824 45.749258 -56.970778 +X -296.357862 -351.085319 328.050396 +X -44.290261 -196.411342 -227.535572 +X -150.032506 -8.239285 -121.281059 +X 18.080163 61.252291 -47.143193 +X 71.941055 14.732501 -39.095939 +X -40.008425 -50.236394 -21.639941 +X 26.863084 14.633010 24.151965 +X -0.350260 -0.246100 0.010156 +X 0.358091 0.262868 -0.163786 +X 2.489250 0.455282 0.574581 +X 0.108583 0.051706 0.016056 +X -0.842003 3.399194 11.507359 +X 2.065213 -0.933362 -7.809506 +X -0.083688 -0.142016 -1.120913 +X -0.662215 -3.059174 -5.522426 +X -135.510785 910.398968 127.230572 +X 183.073929 -138.829076 93.204948 +X 50.696499 -956.142576 -634.738903 +X 382.631874 119.187868 986.976330 +X 522.221596 655.250916 742.695425 +X -1421.661399 -439.599948 -812.754561 +X -41.120840 -136.817937 -114.597599 +X -39.841803 82.135520 59.949174 +X 18.000627 88.070019 62.036025 +X 49.422048 -392.706533 53.576888 +X 17.225963 52.314380 -6.731274 +X -7.163786 52.705144 -14.190391 +X -0.063108 -0.077041 -0.078681 +X -1.463193 25.523703 4.604161 +X -3.221064 25.353198 -4.394694 +X 0.459362 0.137258 0.713302 +X -17.299219 21.264176 1.102887 +X -0.000016 -0.005491 -0.005491 +X 0.000000 0.000000 0.000000 +X 0.015082 -0.022674 -0.039705 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 647.768079 358.577786 361.317145 +X -304.806319 -183.272549 -309.982003 +X -316.296001 507.655765 148.154077 +X 826.001075 -56.068578 -1106.688599 +X 1354.257181 1241.095089 69.621995 +X -1299.659380 -1003.755531 180.666733 +X -196.361279 -53.553799 286.781753 +X 0.084587 -0.045547 -1.278570 +X 0.758668 0.362841 -1.522048 +X 0.000000 0.000000 0.000000 +X 320.725458 -55.756842 166.999887 +X -431.134780 -420.194149 -447.623983 +X 264.011375 225.930488 685.210890 +X -201.320303 -115.519261 -608.897307 +X 38.886079 -269.751004 -191.830678 +X -47.450847 459.708099 435.627108 +X 34.796891 35.715334 7.796801 +X -20.315538 -95.731550 -54.503834 +X 23.890639 53.617983 103.406515 +X 54.579960 -11.597212 92.695277 +X -54.022972 86.498719 -53.628050 +X 59.953065 -111.327391 19.909666 +X -8.734660 17.413346 -0.067426 +X 0.000000 0.000000 0.000000 +X 1.475437 -5.577877 1.223534 +X 0.000000 0.000000 0.000000 +X -0.831114 0.461009 -0.306798 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 2.201227 -4.287710 2.505198 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 diff --git a/regtest/basic/rt45-mpi/colvar.0.reference b/regtest/basic/rt45-mpi/colvar.0.reference index 46827d5f316263d2a569633759792748501cd32c..07fb797274a83f83f0fa863b0419aff881d00588 100644 --- a/regtest/basic/rt45-mpi/colvar.0.reference +++ b/regtest/basic/rt45-mpi/colvar.0.reference @@ -1,2 +1,2 @@ #! FIELDS time st.sqdevsum st.corr st.slope st.intercept ste.sqdevsum ste.corr ste.slope ste.intercept - 0.000000 2617.0826 0.9987 0.9981 0.1365 2733.5580 0.9987 0.9974 0.1427 + 0.000000 2616.8731 0.9987 0.9981 0.1381 2733.3989 0.9987 0.9974 0.1434 diff --git a/regtest/basic/rt45-mpi/colvar.1.reference b/regtest/basic/rt45-mpi/colvar.1.reference index f43a3afd7ac9eab5f9b40ec14b7d7924de6cfc95..6893d6f3bd843def3cb237cf97cf54e37973305a 100644 --- a/regtest/basic/rt45-mpi/colvar.1.reference +++ b/regtest/basic/rt45-mpi/colvar.1.reference @@ -1,2 +1,2 @@ #! FIELDS time st.sqdevsum st.corr st.slope st.intercept ste.sqdevsum ste.corr ste.slope ste.intercept - 0.000000 3597.9163 0.9982 0.9961 0.1899 2733.5580 0.9987 0.9974 0.1427 + 0.000000 3597.8057 0.9982 0.9961 0.1897 2733.3989 0.9987 0.9974 0.1434 diff --git a/regtest/basic/rt45-mpi/config b/regtest/basic/rt45-mpi/config index 7b9817d53f87d59f2935e11a5153fb6390e0a075..d6b144628570152611c5283285f0cf7ed813beea 100644 --- a/regtest/basic/rt45-mpi/config +++ b/regtest/basic/rt45-mpi/config @@ -1,3 +1,4 @@ +plumed_needs=cregex mpiprocs=4 type=driver arg="--plumed plumed.dat --mf_pdb traj.pdb --multi 2 --dump-forces atom_forces" diff --git a/regtest/basic/rt45-mpi/forces.0.reference b/regtest/basic/rt45-mpi/forces.0.reference index 8d27e0221b360d633acf41f795d1a6018ad8de29..3cb2fb12ddd3aac09c0fafa1b602245ead7ef040 100644 --- a/regtest/basic/rt45-mpi/forces.0.reference +++ b/regtest/basic/rt45-mpi/forces.0.reference @@ -1,2 +1,2 @@ #! FIELDS time cs.ca_1 cs.ca_2 cs.ca_3 cs.ca_4 cs.ca_5 cs.ca_6 cs.ca_7 cs.ca_8 cs.ca_9 cs.ca_10 cs.ca_11 cs.ca_12 cs.ca_13 cs.ca_14 cs.ca_15 cs.ca_16 cs.ca_17 cs.ca_18 cs.ca_19 cs.ca_20 cs.ca_21 cs.ca_22 cs.ca_23 cs.ca_24 cs.ca_25 cs.ca_26 cs.ca_27 cs.ca_28 cs.ca_29 cs.ca_30 cs.ca_31 cs.ca_32 cs.ca_33 cs.ca_34 cs.ca_35 cs.ca_36 cs.ca_37 cs.ca_38 cs.ca_39 cs.ca_40 cs.ca_41 cs.ca_42 cs.ca_43 cs.ca_44 cs.ca_45 cs.ca_46 cs.ca_47 cs.ca_48 cs.ca_49 cs.ca_50 cs.ca_52 cs.ca_53 cs.ca_54 cs.ca_55 cs.ca_56 cs.ca_57 cs.ca_58 cs.ca_59 cs.ca_60 cs.ca_62 cs.ca_63 cs.ca_64 cs.ca_65 cs.ca_66 cs.ca_67 cs.ca_68 cs.ca_69 cs.ca_70 cs.ca_71 cs.ca_72 cs.ca_73 cs.ca_74 cs.ca_75 cs.ca_76 cs.ca_77 cs.ca_78 cs.ca_79 cs.ca_80 cs.ca_81 cs.ca_82 cs.ca_83 cs.ca_84 cs.ca_85 cs.ca_86 cs.ca_87 cs.ca_88 cs.ca_89 cs.ca_90 cs.ca_91 cs.ca_92 cs.ca_93 cs.ca_94 cs.ca_95 cs.ca_96 cs.ca_97 cs.ca_98 cs.ca_99 cs.ca_100 cs.ca_101 cs.ca_102 cs.ca_103 cs.ca_104 cs.ca_105 cs.ca_106 cs.ca_107 cs.ca_108 cs.ca_109 cs.ca_110 cs.ca_111 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e2525d14f5f60852a8ddb66a2740634df3c9cad7..4bde9f1ae0d9dbed336a6e46dd001c342bd4d6b7 100644 --- a/regtest/basic/rt45/colvar.reference +++ b/regtest/basic/rt45/colvar.reference @@ -1,2 +1,2 @@ #! 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cs.hn_49 cs.hn_50 cs.hn_52 cs.hn_53 cs.hn_54 cs.hn_55 cs.hn_56 cs.hn_58 cs.hn_59 cs.hn_60 cs.hn_62 cs.hn_63 cs.hn_64 cs.hn_65 cs.hn_66 cs.hn_67 cs.hn_68 cs.hn_69 cs.hn_70 cs.hn_71 cs.hn_72 cs.hn_73 cs.hn_74 cs.hn_75 cs.hn_76 cs.hn_77 cs.hn_78 cs.hn_79 cs.hn_80 cs.hn_81 cs.hn_82 cs.hn_83 cs.hn_84 cs.hn_85 cs.hn_86 cs.hn_87 cs.hn_88 cs.hn_89 cs.hn_90 cs.hn_91 cs.hn_92 cs.hn_93 cs.hn_95 cs.hn_96 cs.hn_97 cs.hn_98 cs.hn_99 cs.hn_102 cs.hn_103 cs.hn_105 cs.hn_106 cs.hn_107 cs.hn_108 cs.hn_109 cs.hn_110 cs.hn_111 cs.hn_112 cs.hn_113 cs.hn_115 cs.hn_116 cs.hn_117 cs.hn_118 cs.hn_119 cs.hn_120 cs.hn_121 cs.hn_122 cs.hn_123 cs.hn_124 cs.hn_125 cs.hn_126 cs.hn_127 cs.hn_128 cs.hn_129 cs.hn_130 cs.hn_131 cs.hn_132 cs.hn_133 cs.hn_134 cs.hn_135 cs.hn_136 cs.hn_137 cs.hn_138 cs.hn_139 cs.hn_140 cs.hn_141 cs.hn_142 cs.hn_143 cs.hn_144 cs.hn_145 cs.hn_146 cs.hn_147 cs.hn_148 cs.hn_149 cs.hn_150 cs.hn_151 cs.hn_152 cs.hn_153 cs.hn_154 cs.hn_155 cs.hn_156 cs.hn_157 cs.hn_158 cs.hn_159 cs.hn_161 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122.6227 119.6257 121.3351 117.0224 114.4115 116.4048 116.7356 104.7579 113.5644 124.0207 117.2110 109.6830 122.4882 115.3622 116.3337 118.3502 122.7588 129.0088 117.9083 122.6277 126.7317 113.0749 107.3157 125.3176 123.5251 115.4580 120.3197 117.9884 114.7198 124.3792 107.8476 + 0.000000 1013.7762 62.0730 52.3706 64.4137 59.7863 60.6879 56.4595 56.0189 54.5454 59.4599 51.2394 61.2660 54.6233 44.3991 53.6047 62.8787 55.2518 44.2747 54.7131 60.9540 55.9041 56.8460 55.1113 53.3852 57.3596 52.2858 55.6175 57.6336 53.6239 64.1857 59.1132 66.8493 55.7794 59.1292 55.0374 60.1025 58.8113 53.1038 56.0572 62.2068 63.4757 45.1819 59.3763 56.6704 44.5722 54.6029 44.9747 56.6078 59.5705 45.0354 60.4493 58.9363 47.1741 55.0026 59.9832 60.2715 62.1029 45.2073 57.6760 53.4603 55.3549 42.8546 42.5432 54.1798 54.6084 62.7618 55.5677 46.0571 52.5093 44.6140 62.5575 46.5935 45.1526 55.6616 56.6487 61.8745 55.7714 42.8489 59.9596 53.4024 54.6861 55.3909 56.1854 57.8877 52.5591 57.1525 64.5239 52.4386 54.6889 47.4524 62.0905 44.6840 62.0626 47.0500 59.8543 53.0972 56.3258 52.8093 53.3313 51.0327 50.5406 42.9156 62.4402 54.7643 59.5677 53.4653 44.6307 56.9849 57.1094 56.4790 54.5636 58.8532 60.8029 50.6872 58.2398 58.9570 59.6962 62.1340 56.3216 55.7682 45.6923 54.5934 46.7144 61.6256 62.6774 57.4535 44.6239 54.1576 63.4026 57.6458 54.4580 45.2629 58.4273 55.3277 62.9301 65.4181 59.9661 53.9957 57.6088 57.9670 57.9326 57.2349 43.3458 55.5668 60.0078 54.7210 44.1874 56.3149 59.1342 57.8373 53.6586 56.1674 60.7704 59.6696 60.7819 51.6383 51.7341 44.0541 55.4662 53.8065 56.7795 54.2547 53.5108 42.7161 34.2937 38.9559 71.7660 34.8127 42.2615 42.6553 39.8590 21.4642 34.0789 38.3226 31.2951 43.6700 32.1148 34.0880 65.4524 42.6126 32.8132 43.4997 37.4657 18.2169 39.0673 33.9617 42.3412 31.5770 68.1900 18.4224 29.1037 37.8974 39.6410 30.5450 18.7755 41.6034 63.1973 68.7844 29.3334 30.2885 40.9613 39.1245 30.4924 64.2948 35.9660 32.1716 41.9359 33.7734 39.1255 38.6119 31.7084 39.5749 69.6243 35.1265 65.8722 37.9460 29.6275 36.1351 42.1447 30.7567 40.4355 31.0297 42.1361 40.1515 42.9276 35.9857 71.0150 43.1114 65.8322 32.5373 18.9061 36.3863 69.8383 38.8008 43.1785 42.1500 69.1031 21.0233 32.4623 68.9980 29.7404 28.1435 40.7358 40.0967 35.0409 34.0597 31.3908 42.0009 35.3772 31.6183 33.6728 32.0497 31.2342 38.1085 31.1480 29.1712 18.3978 32.6398 29.8797 29.9299 38.5390 66.6853 28.9447 38.8034 31.8682 69.4484 63.3771 35.8460 32.2684 71.7774 19.5422 44.0455 45.3084 65.5408 39.6278 44.2547 41.4515 19.3336 8.3956 8.1848 8.6158 8.4258 8.4709 9.3888 9.4444 9.3433 9.2101 8.5786 9.3666 7.9867 7.6985 9.1791 7.8827 8.2093 8.8014 8.1572 9.2300 9.0427 8.5182 8.8400 8.2006 7.7422 8.0822 8.9440 9.5478 8.2073 7.6799 8.0440 7.6348 8.4802 8.0264 7.6663 7.9577 7.5794 7.4226 7.9847 8.1008 7.6811 6.8613 8.2277 8.0954 7.8048 9.0453 8.6393 8.9681 7.9238 7.6758 9.1173 9.0910 9.7445 8.3904 8.2988 9.4149 8.3619 8.2689 9.6085 7.4959 7.7449 8.4161 8.0767 7.9356 9.1390 8.1650 8.4150 8.3073 6.5523 8.3250 8.6975 7.7499 7.5113 8.9392 7.9568 8.5391 9.4452 8.7498 9.0756 7.9118 8.1422 7.5522 8.3382 8.5531 9.7142 8.2704 8.0184 9.4378 7.4284 8.0328 8.1573 8.7344 8.7015 7.7948 9.4030 8.4866 7.5671 8.4926 8.5786 8.1205 8.5526 9.1677 8.8688 8.9762 8.0568 8.4637 8.3728 8.3783 8.0683 7.4686 7.9969 8.9155 7.6074 8.5530 8.2950 8.5958 8.8931 7.1535 8.7365 9.2700 8.7580 7.9432 8.7734 8.1949 8.1992 7.7894 7.8197 8.0927 7.7994 7.5572 8.2136 7.7122 8.0369 7.5493 8.5914 8.7952 8.1163 8.3927 8.0338 8.6052 9.2808 7.7869 8.6136 8.8987 8.5515 8.4698 8.8166 8.1780 6.4731 8.4875 8.5228 8.2109 8.9355 8.5985 7.0547 8.0462 8.3482 116.6918 121.9062 114.8220 119.9097 121.5690 121.6931 130.2132 125.6208 130.5275 122.4980 126.2708 109.6879 120.4056 126.1067 106.7693 122.4414 121.7389 118.0299 121.7100 124.5624 124.7386 122.5234 126.5566 119.2430 118.2675 120.1204 120.3851 120.9825 121.9306 120.6263 117.5530 119.4497 116.7107 119.1598 119.0635 116.5841 107.6017 109.7018 121.1796 119.2702 109.3037 112.2750 103.9334 115.7907 126.7110 115.9154 120.1176 125.7704 114.6887 122.0560 125.3974 129.2830 112.5522 120.4731 115.2584 126.9208 109.2336 109.7778 123.1069 117.5301 111.6849 119.2762 109.9256 113.6238 107.2713 110.6054 113.5356 113.1287 121.9717 115.4850 113.4984 115.5951 107.4014 123.0122 114.1364 117.5227 118.8666 123.1010 126.3742 117.0101 117.7327 123.3504 121.2959 121.6423 115.4650 109.2847 111.8720 112.0057 118.4960 125.8575 120.0978 123.2555 121.4647 110.8560 121.4479 113.0550 121.9223 110.3643 113.8355 123.4550 122.0488 117.4141 119.6662 116.4161 122.5649 125.3708 114.8163 126.9575 115.9813 120.4407 124.5692 111.9737 118.9638 121.5864 128.5934 121.6842 106.8831 121.7053 125.4221 128.3906 117.8737 111.0562 119.3753 116.2936 118.4522 122.6199 119.6260 121.3386 117.0253 114.4167 116.4174 116.7625 104.7602 113.5643 124.0201 117.2104 109.6820 122.4872 115.3610 116.3335 118.3537 122.7614 129.0059 117.9062 122.6280 126.7315 113.0731 107.3245 125.3253 123.5263 115.4587 120.3210 117.9950 114.7509 124.4085 107.8531 diff --git a/regtest/basic/rt45/config b/regtest/basic/rt45/config index 05250075c5ea5410c63333aeabed256b5cb5fa9f..f94eb1b1e14b435a3548856178e0d6e4cfa9d31d 100644 --- a/regtest/basic/rt45/config +++ b/regtest/basic/rt45/config @@ -1,2 +1,3 @@ +plumed_needs="cregex" type=driver arg="--plumed plumed.dat --mf_pdb traj.pdb --dump-forces atom_forces" diff --git a/regtest/basic/rt45/ecolvar.reference b/regtest/basic/rt45/ecolvar.reference index 574248d76ca51174c95d3eb8cc074e80b865909f..3b51dc8305c99cee1ddf2eebb375a7477f395616 100644 --- a/regtest/basic/rt45/ecolvar.reference +++ b/regtest/basic/rt45/ecolvar.reference @@ -1,2 +1,2 @@ #! FIELDS time ens.cs.ca_1 ens.cs.ca_2 ens.cs.ca_3 ens.cs.ca_4 ens.cs.ca_5 ens.cs.ca_6 ens.cs.ca_7 ens.cs.ca_8 ens.cs.ca_9 ens.cs.ca_10 ens.cs.ca_11 ens.cs.ca_12 ens.cs.ca_13 ens.cs.ca_14 ens.cs.ca_15 ens.cs.ca_16 ens.cs.ca_17 ens.cs.ca_18 ens.cs.ca_19 ens.cs.ca_20 ens.cs.ca_21 ens.cs.ca_22 ens.cs.ca_23 ens.cs.ca_24 ens.cs.ca_25 ens.cs.ca_26 ens.cs.ca_27 ens.cs.ca_28 ens.cs.ca_29 ens.cs.ca_30 ens.cs.ca_31 ens.cs.ca_32 ens.cs.ca_33 ens.cs.ca_34 ens.cs.ca_35 ens.cs.ca_36 ens.cs.ca_37 ens.cs.ca_38 ens.cs.ca_39 ens.cs.ca_40 ens.cs.ca_41 ens.cs.ca_42 ens.cs.ca_43 ens.cs.ca_44 ens.cs.ca_45 ens.cs.ca_46 ens.cs.ca_47 ens.cs.ca_48 ens.cs.ca_49 ens.cs.ca_50 ens.cs.ca_52 ens.cs.ca_53 ens.cs.ca_54 ens.cs.ca_55 ens.cs.ca_56 ens.cs.ca_57 ens.cs.ca_58 ens.cs.ca_59 ens.cs.ca_60 ens.cs.ca_62 ens.cs.ca_63 ens.cs.ca_64 ens.cs.ca_65 ens.cs.ca_66 ens.cs.ca_67 ens.cs.ca_68 ens.cs.ca_69 ens.cs.ca_70 ens.cs.ca_71 ens.cs.ca_72 ens.cs.ca_73 ens.cs.ca_74 ens.cs.ca_75 ens.cs.ca_76 ens.cs.ca_77 ens.cs.ca_78 ens.cs.ca_79 ens.cs.ca_80 ens.cs.ca_81 ens.cs.ca_82 ens.cs.ca_83 ens.cs.ca_84 ens.cs.ca_85 ens.cs.ca_86 ens.cs.ca_87 ens.cs.ca_88 ens.cs.ca_89 ens.cs.ca_90 ens.cs.ca_91 ens.cs.ca_92 ens.cs.ca_93 ens.cs.ca_94 ens.cs.ca_95 ens.cs.ca_96 ens.cs.ca_97 ens.cs.ca_98 ens.cs.ca_99 ens.cs.ca_100 ens.cs.ca_101 ens.cs.ca_102 ens.cs.ca_103 ens.cs.ca_104 ens.cs.ca_105 ens.cs.ca_106 ens.cs.ca_107 ens.cs.ca_108 ens.cs.ca_109 ens.cs.ca_110 ens.cs.ca_111 ens.cs.ca_112 ens.cs.ca_113 ens.cs.ca_115 ens.cs.ca_116 ens.cs.ca_117 ens.cs.ca_118 ens.cs.ca_119 ens.cs.ca_120 ens.cs.ca_121 ens.cs.ca_122 ens.cs.ca_123 ens.cs.ca_124 ens.cs.ca_125 ens.cs.ca_126 ens.cs.ca_127 ens.cs.ca_128 ens.cs.ca_129 ens.cs.ca_130 ens.cs.ca_131 ens.cs.ca_132 ens.cs.ca_133 ens.cs.ca_134 ens.cs.ca_135 ens.cs.ca_136 ens.cs.ca_137 ens.cs.ca_138 ens.cs.ca_139 ens.cs.ca_140 ens.cs.ca_141 ens.cs.ca_142 ens.cs.ca_143 ens.cs.ca_144 ens.cs.ca_145 ens.cs.ca_146 ens.cs.ca_147 ens.cs.ca_148 ens.cs.ca_149 ens.cs.ca_150 ens.cs.ca_151 ens.cs.ca_152 ens.cs.ca_153 ens.cs.ca_154 ens.cs.ca_155 ens.cs.ca_156 ens.cs.ca_157 ens.cs.ca_158 ens.cs.ca_159 ens.cs.ca_161 ens.cs.ca_162 ens.cs.ca_163 ens.cs.ca_166 ens.cs.ca_171 ens.cs.ca_173 ens.cs.ca_174 ens.cs.cb_1 ens.cs.cb_2 ens.cs.cb_4 ens.cs.cb_5 ens.cs.cb_6 ens.cs.cb_7 ens.cs.cb_8 ens.cs.cb_10 ens.cs.cb_11 ens.cs.cb_12 ens.cs.cb_14 ens.cs.cb_16 ens.cs.cb_18 ens.cs.cb_19 ens.cs.cb_20 ens.cs.cb_21 ens.cs.cb_22 ens.cs.cb_23 ens.cs.cb_24 ens.cs.cb_25 ens.cs.cb_26 ens.cs.cb_27 ens.cs.cb_28 ens.cs.cb_30 ens.cs.cb_31 ens.cs.cb_32 ens.cs.cb_33 ens.cs.cb_34 ens.cs.cb_35 ens.cs.cb_36 ens.cs.cb_37 ens.cs.cb_38 ens.cs.cb_39 ens.cs.cb_40 ens.cs.cb_42 ens.cs.cb_43 ens.cs.cb_45 ens.cs.cb_47 ens.cs.cb_48 ens.cs.cb_50 ens.cs.cb_52 ens.cs.cb_54 ens.cs.cb_59 ens.cs.cb_60 ens.cs.cb_65 ens.cs.cb_66 ens.cs.cb_68 ens.cs.cb_70 ens.cs.cb_72 ens.cs.cb_75 ens.cs.cb_76 ens.cs.cb_78 ens.cs.cb_80 ens.cs.cb_81 ens.cs.cb_82 ens.cs.cb_83 ens.cs.cb_84 ens.cs.cb_85 ens.cs.cb_86 ens.cs.cb_87 ens.cs.cb_89 ens.cs.cb_90 ens.cs.cb_92 ens.cs.cb_97 ens.cs.cb_98 ens.cs.cb_99 ens.cs.cb_100 ens.cs.cb_105 ens.cs.cb_106 ens.cs.cb_107 ens.cs.cb_111 ens.cs.cb_112 ens.cs.cb_115 ens.cs.cb_116 ens.cs.cb_117 ens.cs.cb_118 ens.cs.cb_119 ens.cs.cb_120 ens.cs.cb_121 ens.cs.cb_122 ens.cs.cb_124 ens.cs.cb_126 ens.cs.cb_127 ens.cs.cb_128 ens.cs.cb_130 ens.cs.cb_131 ens.cs.cb_132 ens.cs.cb_133 ens.cs.cb_135 ens.cs.cb_136 ens.cs.cb_138 ens.cs.cb_139 ens.cs.cb_140 ens.cs.cb_141 ens.cs.cb_142 ens.cs.cb_143 ens.cs.cb_144 ens.cs.cb_146 ens.cs.cb_147 ens.cs.cb_148 ens.cs.cb_150 ens.cs.cb_151 ens.cs.cb_152 ens.cs.cb_153 ens.cs.cb_154 ens.cs.cb_156 ens.cs.cb_158 ens.cs.cb_159 ens.cs.cb_163 ens.cs.cb_166 ens.cs.cb_167 ens.cs.cb_170 ens.cs.cb_171 ens.cs.cb_173 ens.cs.hn_1 ens.cs.hn_2 ens.cs.hn_4 ens.cs.hn_5 ens.cs.hn_6 ens.cs.hn_7 ens.cs.hn_8 ens.cs.hn_9 ens.cs.hn_10 ens.cs.hn_11 ens.cs.hn_12 ens.cs.hn_13 ens.cs.hn_14 ens.cs.hn_16 ens.cs.hn_17 ens.cs.hn_18 ens.cs.hn_19 ens.cs.hn_20 ens.cs.hn_21 ens.cs.hn_22 ens.cs.hn_23 ens.cs.hn_24 ens.cs.hn_26 ens.cs.hn_27 ens.cs.hn_28 ens.cs.hn_30 ens.cs.hn_31 ens.cs.hn_32 ens.cs.hn_33 ens.cs.hn_34 ens.cs.hn_35 ens.cs.hn_36 ens.cs.hn_37 ens.cs.hn_38 ens.cs.hn_39 ens.cs.hn_40 ens.cs.hn_41 ens.cs.hn_42 ens.cs.hn_43 ens.cs.hn_44 ens.cs.hn_45 ens.cs.hn_46 ens.cs.hn_47 ens.cs.hn_48 ens.cs.hn_49 ens.cs.hn_50 ens.cs.hn_52 ens.cs.hn_53 ens.cs.hn_54 ens.cs.hn_55 ens.cs.hn_56 ens.cs.hn_58 ens.cs.hn_59 ens.cs.hn_60 ens.cs.hn_62 ens.cs.hn_63 ens.cs.hn_64 ens.cs.hn_65 ens.cs.hn_66 ens.cs.hn_67 ens.cs.hn_68 ens.cs.hn_69 ens.cs.hn_70 ens.cs.hn_71 ens.cs.hn_72 ens.cs.hn_73 ens.cs.hn_74 ens.cs.hn_75 ens.cs.hn_76 ens.cs.hn_77 ens.cs.hn_78 ens.cs.hn_79 ens.cs.hn_80 ens.cs.hn_81 ens.cs.hn_82 ens.cs.hn_83 ens.cs.hn_84 ens.cs.hn_85 ens.cs.hn_86 ens.cs.hn_87 ens.cs.hn_88 ens.cs.hn_89 ens.cs.hn_90 ens.cs.hn_91 ens.cs.hn_92 ens.cs.hn_93 ens.cs.hn_95 ens.cs.hn_96 ens.cs.hn_97 ens.cs.hn_98 ens.cs.hn_99 ens.cs.hn_102 ens.cs.hn_103 ens.cs.hn_105 ens.cs.hn_106 ens.cs.hn_107 ens.cs.hn_108 ens.cs.hn_109 ens.cs.hn_110 ens.cs.hn_111 ens.cs.hn_112 ens.cs.hn_113 ens.cs.hn_115 ens.cs.hn_116 ens.cs.hn_117 ens.cs.hn_118 ens.cs.hn_119 ens.cs.hn_120 ens.cs.hn_121 ens.cs.hn_122 ens.cs.hn_123 ens.cs.hn_124 ens.cs.hn_125 ens.cs.hn_126 ens.cs.hn_127 ens.cs.hn_128 ens.cs.hn_129 ens.cs.hn_130 ens.cs.hn_131 ens.cs.hn_132 ens.cs.hn_133 ens.cs.hn_134 ens.cs.hn_135 ens.cs.hn_136 ens.cs.hn_137 ens.cs.hn_138 ens.cs.hn_139 ens.cs.hn_140 ens.cs.hn_141 ens.cs.hn_142 ens.cs.hn_143 ens.cs.hn_144 ens.cs.hn_145 ens.cs.hn_146 ens.cs.hn_147 ens.cs.hn_148 ens.cs.hn_149 ens.cs.hn_150 ens.cs.hn_151 ens.cs.hn_152 ens.cs.hn_153 ens.cs.hn_154 ens.cs.hn_155 ens.cs.hn_156 ens.cs.hn_157 ens.cs.hn_158 ens.cs.hn_159 ens.cs.hn_161 ens.cs.hn_162 ens.cs.hn_163 ens.cs.hn_166 ens.cs.hn_170 ens.cs.hn_171 ens.cs.hn_172 ens.cs.hn_173 ens.cs.hn_174 ens.cs.nh_1 ens.cs.nh_2 ens.cs.nh_4 ens.cs.nh_5 ens.cs.nh_6 ens.cs.nh_7 ens.cs.nh_8 ens.cs.nh_9 ens.cs.nh_10 ens.cs.nh_11 ens.cs.nh_12 ens.cs.nh_13 ens.cs.nh_14 ens.cs.nh_16 ens.cs.nh_17 ens.cs.nh_18 ens.cs.nh_19 ens.cs.nh_20 ens.cs.nh_21 ens.cs.nh_22 ens.cs.nh_23 ens.cs.nh_24 ens.cs.nh_25 ens.cs.nh_26 ens.cs.nh_27 ens.cs.nh_28 ens.cs.nh_30 ens.cs.nh_31 ens.cs.nh_32 ens.cs.nh_33 ens.cs.nh_34 ens.cs.nh_35 ens.cs.nh_36 ens.cs.nh_37 ens.cs.nh_38 ens.cs.nh_39 ens.cs.nh_40 ens.cs.nh_41 ens.cs.nh_42 ens.cs.nh_43 ens.cs.nh_44 ens.cs.nh_45 ens.cs.nh_46 ens.cs.nh_47 ens.cs.nh_48 ens.cs.nh_49 ens.cs.nh_50 ens.cs.nh_52 ens.cs.nh_53 ens.cs.nh_54 ens.cs.nh_55 ens.cs.nh_56 ens.cs.nh_58 ens.cs.nh_59 ens.cs.nh_60 ens.cs.nh_62 ens.cs.nh_63 ens.cs.nh_64 ens.cs.nh_65 ens.cs.nh_66 ens.cs.nh_67 ens.cs.nh_68 ens.cs.nh_69 ens.cs.nh_70 ens.cs.nh_71 ens.cs.nh_72 ens.cs.nh_73 ens.cs.nh_74 ens.cs.nh_75 ens.cs.nh_76 ens.cs.nh_77 ens.cs.nh_78 ens.cs.nh_79 ens.cs.nh_80 ens.cs.nh_81 ens.cs.nh_82 ens.cs.nh_83 ens.cs.nh_84 ens.cs.nh_85 ens.cs.nh_86 ens.cs.nh_87 ens.cs.nh_88 ens.cs.nh_89 ens.cs.nh_90 ens.cs.nh_91 ens.cs.nh_92 ens.cs.nh_93 ens.cs.nh_95 ens.cs.nh_96 ens.cs.nh_97 ens.cs.nh_98 ens.cs.nh_99 ens.cs.nh_102 ens.cs.nh_103 ens.cs.nh_105 ens.cs.nh_106 ens.cs.nh_107 ens.cs.nh_108 ens.cs.nh_109 ens.cs.nh_110 ens.cs.nh_111 ens.cs.nh_112 ens.cs.nh_113 ens.cs.nh_115 ens.cs.nh_116 ens.cs.nh_117 ens.cs.nh_118 ens.cs.nh_119 ens.cs.nh_120 ens.cs.nh_121 ens.cs.nh_122 ens.cs.nh_123 ens.cs.nh_124 ens.cs.nh_126 ens.cs.nh_127 ens.cs.nh_128 ens.cs.nh_129 ens.cs.nh_130 ens.cs.nh_131 ens.cs.nh_132 ens.cs.nh_133 ens.cs.nh_134 ens.cs.nh_135 ens.cs.nh_136 ens.cs.nh_137 ens.cs.nh_138 ens.cs.nh_139 ens.cs.nh_140 ens.cs.nh_141 ens.cs.nh_142 ens.cs.nh_143 ens.cs.nh_144 ens.cs.nh_145 ens.cs.nh_146 ens.cs.nh_147 ens.cs.nh_148 ens.cs.nh_149 ens.cs.nh_150 ens.cs.nh_151 ens.cs.nh_152 ens.cs.nh_153 ens.cs.nh_154 ens.cs.nh_155 ens.cs.nh_156 ens.cs.nh_157 ens.cs.nh_158 ens.cs.nh_159 ens.cs.nh_161 ens.cs.nh_162 ens.cs.nh_163 ens.cs.nh_166 ens.cs.nh_170 ens.cs.nh_171 ens.cs.nh_172 ens.cs.nh_173 ens.cs.nh_174 - 0.000000 62.0730 52.3706 64.4141 59.7876 60.6895 56.4612 56.0177 54.5460 59.4574 51.2386 61.2705 54.6279 44.4008 53.6066 62.8793 55.2506 44.2748 54.7176 60.9648 55.9357 56.8561 55.1100 53.3832 57.3599 52.2858 55.6170 57.6320 53.6237 64.1859 59.1146 66.8504 55.7816 59.1297 55.0358 60.1082 58.8098 53.1024 56.0514 62.1973 63.4745 45.1798 59.3758 56.6716 44.5722 54.6005 44.9704 56.6053 59.5694 45.0356 60.4508 58.9297 47.1719 55.0006 59.9820 60.2707 62.1040 45.2081 57.6841 53.4727 55.3544 42.8480 42.5401 54.1793 54.6083 62.7617 55.5675 46.0565 52.5086 44.6131 62.5572 46.5933 45.1529 55.6627 56.6477 61.8732 55.7690 42.8481 59.9596 53.4032 54.6849 55.3881 56.1838 57.8858 52.5569 57.1622 64.5357 52.4396 54.6890 47.4524 62.0883 44.6830 62.0633 47.0488 59.8558 53.1051 56.3402 52.8115 53.3327 51.0332 50.5402 42.9157 62.4401 54.7638 59.5683 53.4703 44.6323 56.9864 57.1090 56.4832 54.5707 58.8601 60.8052 50.6850 58.2295 58.9436 59.6869 62.1288 56.3130 55.7668 45.6907 54.5937 46.7158 61.6273 62.6807 57.4521 44.6169 54.1529 63.3919 57.6454 54.4584 45.2619 58.4232 55.3268 62.9283 65.4154 59.9676 54.0022 57.6069 57.9718 57.9466 57.2478 43.3471 55.5671 60.0078 54.7207 44.1864 56.3142 59.1332 57.8378 53.6647 56.1680 60.7657 59.6687 60.7829 51.6378 51.7308 44.0697 55.4698 53.8065 56.7803 54.2518 53.5152 42.7173 34.2935 38.9560 71.7692 34.8105 42.2815 42.6475 39.8615 21.4641 34.0953 38.3343 31.3004 43.6637 32.1270 34.0910 65.4808 42.5996 32.8106 43.4993 37.4648 18.2173 39.0665 33.9571 42.3417 31.5823 68.1929 18.4252 29.1053 37.8818 39.6420 30.5441 18.7745 41.5872 63.1815 68.7831 29.3328 30.2940 40.9597 39.1193 30.4894 64.3028 35.9551 32.1672 41.9340 33.8120 39.1239 38.6120 31.7078 39.5737 69.6233 35.1305 65.8679 37.9439 29.6274 36.1361 42.1595 30.7558 40.4338 31.0274 42.1341 40.1402 42.9262 35.9847 71.0143 43.1202 65.8522 32.5358 18.9062 36.3856 69.8388 38.8160 43.1795 42.1614 69.1089 21.0225 32.4566 69.0535 29.7293 28.4007 40.7144 40.0883 35.0383 34.0604 31.3944 42.0017 35.3679 31.5927 33.6763 32.0540 31.2283 38.1079 31.1414 29.1736 18.4045 32.6333 29.8872 29.9568 38.5282 66.6852 28.9446 38.8032 31.8673 69.4445 63.3758 35.8764 32.2697 71.7768 19.5416 44.0420 45.3093 65.5461 39.6253 44.2620 41.4544 19.3536 8.3957 8.1850 8.6174 8.4311 8.4698 9.4172 9.4357 9.3422 9.2058 8.5830 9.3774 7.9916 7.7049 9.1777 7.8817 8.2137 8.8237 8.1913 9.2700 9.0401 8.5157 8.8467 8.1997 7.7400 8.0808 8.9451 9.5505 8.2110 7.6817 8.0431 7.6380 8.4804 8.0247 7.6566 7.9399 7.5730 7.4158 7.9819 8.1001 7.6811 6.8588 8.2227 8.0768 7.7986 9.0459 8.6425 8.9603 7.9167 7.6702 9.1136 9.0895 9.7480 8.3978 8.3262 9.4120 8.3649 8.2580 9.6062 7.4950 7.7444 8.4156 8.0758 7.9342 9.1375 8.1636 8.4142 8.3072 6.5553 8.3238 8.6894 7.7238 7.5063 8.9386 7.9572 8.5430 9.4437 8.7465 9.0710 7.9079 8.1600 7.5841 8.3451 8.5533 9.7117 8.2717 8.0202 9.4400 7.4334 8.0380 8.1838 8.7479 8.7010 7.7943 9.4019 8.4863 7.5692 8.4988 8.5786 8.1206 8.5501 9.1860 8.8830 8.9938 8.0680 8.4629 8.3741 8.3597 7.9878 7.3238 7.9658 8.9112 7.6021 8.5525 8.2974 8.5990 8.8953 7.1499 8.7190 9.2615 8.7506 7.9448 8.7722 8.1897 8.1964 7.7856 7.8119 8.0917 7.8036 7.5600 8.2220 7.7435 8.1129 7.5616 8.5914 8.7952 8.1160 8.3918 8.0326 8.6030 9.2801 7.7925 8.6205 8.8916 8.5474 8.4714 8.8153 8.1732 6.4789 8.4998 8.5258 8.2121 8.9398 8.6149 7.0899 8.0692 8.3545 116.6917 121.9061 114.8210 119.9072 121.5679 121.6885 130.2137 125.6218 130.5292 122.4966 126.2649 109.6861 120.4035 126.1071 106.7697 122.4389 121.7302 117.9992 121.6864 124.5624 124.7408 122.5229 126.5565 119.2434 118.2687 120.1211 120.3845 120.9808 121.9289 120.6255 117.5547 119.4492 116.7121 119.1615 119.0706 116.5967 107.6052 109.7047 121.1808 119.2694 109.3030 112.2763 103.9378 115.8001 126.7133 115.9155 120.1166 125.7753 114.6917 122.0587 125.3996 129.2847 112.5521 120.4718 115.2389 126.9213 109.2366 109.7863 123.1087 117.5304 111.6851 119.2766 109.9262 113.6248 107.2724 110.6063 113.5361 113.1287 121.9704 115.4866 113.5072 115.6137 107.4064 123.0130 114.1355 117.5177 118.8653 123.1015 126.3749 117.0123 117.7268 123.3323 121.2933 121.6426 115.4662 109.2846 111.8716 112.0048 118.4938 125.8526 120.0810 123.2486 121.4652 110.8560 121.4476 113.0542 121.9194 110.3623 113.8371 123.4559 122.0497 117.4059 119.6587 116.4098 122.5613 125.3714 114.8163 126.9769 116.0347 120.5567 124.5869 111.9776 118.9669 121.5854 128.5910 121.6831 106.8839 121.7132 125.4271 128.3934 117.8734 111.0565 119.3786 116.2950 118.4535 122.6227 119.6257 121.3351 117.0224 114.4115 116.4048 116.7356 104.7579 113.5644 124.0207 117.2110 109.6830 122.4882 115.3622 116.3337 118.3502 122.7588 129.0088 117.9083 122.6277 126.7317 113.0749 107.3157 125.3176 123.5251 115.4580 120.3197 117.9884 114.7198 124.3792 107.8476 + 0.000000 62.0730 52.3706 64.4137 59.7863 60.6879 56.4595 56.0189 54.5454 59.4599 51.2394 61.2660 54.6233 44.3991 53.6047 62.8787 55.2518 44.2747 54.7131 60.9540 55.9041 56.8460 55.1113 53.3852 57.3596 52.2858 55.6175 57.6336 53.6239 64.1857 59.1132 66.8493 55.7794 59.1292 55.0374 60.1025 58.8113 53.1038 56.0572 62.2068 63.4757 45.1819 59.3763 56.6704 44.5722 54.6029 44.9747 56.6078 59.5705 45.0354 60.4493 58.9363 47.1741 55.0026 59.9832 60.2715 62.1029 45.2073 57.6760 53.4603 55.3549 42.8546 42.5432 54.1798 54.6084 62.7618 55.5677 46.0571 52.5093 44.6140 62.5575 46.5935 45.1526 55.6616 56.6487 61.8745 55.7714 42.8489 59.9596 53.4024 54.6861 55.3909 56.1854 57.8877 52.5591 57.1525 64.5239 52.4386 54.6889 47.4524 62.0905 44.6840 62.0626 47.0500 59.8543 53.0972 56.3258 52.8093 53.3313 51.0327 50.5406 42.9156 62.4402 54.7643 59.5677 53.4653 44.6307 56.9849 57.1094 56.4790 54.5636 58.8532 60.8029 50.6872 58.2398 58.9570 59.6962 62.1340 56.3216 55.7682 45.6923 54.5934 46.7144 61.6256 62.6774 57.4535 44.6239 54.1576 63.4026 57.6458 54.4580 45.2629 58.4273 55.3277 62.9301 65.4181 59.9661 53.9957 57.6088 57.9670 57.9326 57.2349 43.3458 55.5668 60.0078 54.7210 44.1874 56.3149 59.1342 57.8373 53.6586 56.1674 60.7704 59.6696 60.7819 51.6383 51.7341 44.0541 55.4662 53.8065 56.7795 54.2547 53.5108 42.7161 34.2937 38.9559 71.7660 34.8127 42.2615 42.6553 39.8590 21.4642 34.0789 38.3226 31.2951 43.6700 32.1148 34.0880 65.4524 42.6126 32.8132 43.4997 37.4657 18.2169 39.0673 33.9617 42.3412 31.5770 68.1900 18.4224 29.1037 37.8974 39.6410 30.5450 18.7755 41.6034 63.1973 68.7844 29.3334 30.2885 40.9613 39.1245 30.4924 64.2948 35.9660 32.1716 41.9359 33.7734 39.1255 38.6119 31.7084 39.5749 69.6243 35.1265 65.8722 37.9460 29.6275 36.1351 42.1447 30.7567 40.4355 31.0297 42.1361 40.1515 42.9276 35.9857 71.0150 43.1114 65.8322 32.5373 18.9061 36.3863 69.8383 38.8008 43.1785 42.1500 69.1031 21.0233 32.4623 68.9980 29.7404 28.1435 40.7358 40.0967 35.0409 34.0597 31.3908 42.0009 35.3772 31.6183 33.6728 32.0497 31.2342 38.1085 31.1480 29.1712 18.3978 32.6398 29.8797 29.9299 38.5390 66.6853 28.9447 38.8034 31.8682 69.4484 63.3771 35.8460 32.2684 71.7774 19.5422 44.0455 45.3084 65.5408 39.6278 44.2547 41.4515 19.3336 8.3956 8.1848 8.6158 8.4258 8.4709 9.3888 9.4444 9.3433 9.2101 8.5786 9.3666 7.9867 7.6985 9.1791 7.8827 8.2093 8.8014 8.1572 9.2300 9.0427 8.5182 8.8400 8.2006 7.7422 8.0822 8.9440 9.5478 8.2073 7.6799 8.0440 7.6348 8.4802 8.0264 7.6663 7.9577 7.5794 7.4226 7.9847 8.1008 7.6811 6.8613 8.2277 8.0954 7.8048 9.0453 8.6393 8.9681 7.9238 7.6758 9.1173 9.0910 9.7445 8.3904 8.2988 9.4149 8.3619 8.2689 9.6085 7.4959 7.7449 8.4161 8.0767 7.9356 9.1390 8.1650 8.4150 8.3073 6.5523 8.3250 8.6975 7.7499 7.5113 8.9392 7.9568 8.5391 9.4452 8.7498 9.0756 7.9118 8.1422 7.5522 8.3382 8.5531 9.7142 8.2704 8.0184 9.4378 7.4284 8.0328 8.1573 8.7344 8.7015 7.7948 9.4030 8.4866 7.5671 8.4926 8.5786 8.1205 8.5526 9.1677 8.8688 8.9762 8.0568 8.4637 8.3728 8.3783 8.0683 7.4686 7.9969 8.9155 7.6074 8.5530 8.2950 8.5958 8.8931 7.1535 8.7365 9.2700 8.7580 7.9432 8.7734 8.1949 8.1992 7.7894 7.8197 8.0927 7.7994 7.5572 8.2136 7.7122 8.0369 7.5493 8.5914 8.7952 8.1163 8.3927 8.0338 8.6052 9.2808 7.7869 8.6136 8.8987 8.5515 8.4698 8.8166 8.1780 6.4731 8.4875 8.5228 8.2109 8.9355 8.5985 7.0547 8.0462 8.3482 116.6918 121.9062 114.8220 119.9097 121.5690 121.6931 130.2132 125.6208 130.5275 122.4980 126.2708 109.6879 120.4056 126.1067 106.7693 122.4414 121.7389 118.0299 121.7100 124.5624 124.7386 122.5234 126.5566 119.2430 118.2675 120.1204 120.3851 120.9825 121.9306 120.6263 117.5530 119.4497 116.7107 119.1598 119.0635 116.5841 107.6017 109.7018 121.1796 119.2702 109.3037 112.2750 103.9334 115.7907 126.7110 115.9154 120.1176 125.7704 114.6887 122.0560 125.3974 129.2830 112.5522 120.4731 115.2584 126.9208 109.2336 109.7778 123.1069 117.5301 111.6849 119.2762 109.9256 113.6238 107.2713 110.6054 113.5356 113.1287 121.9717 115.4850 113.4984 115.5951 107.4014 123.0122 114.1364 117.5227 118.8666 123.1010 126.3742 117.0101 117.7327 123.3504 121.2959 121.6423 115.4650 109.2847 111.8720 112.0057 118.4960 125.8575 120.0978 123.2555 121.4647 110.8560 121.4479 113.0550 121.9223 110.3643 113.8355 123.4550 122.0488 117.4141 119.6662 116.4161 122.5649 125.3708 114.8163 126.9575 115.9813 120.4407 124.5692 111.9737 118.9638 121.5864 128.5934 121.6842 106.8831 121.7053 125.4221 128.3906 117.8737 111.0562 119.3753 116.2936 118.4522 122.6199 119.6260 121.3386 117.0253 114.4167 116.4174 116.7625 104.7602 113.5643 124.0201 117.2104 109.6820 122.4872 115.3610 116.3335 118.3537 122.7614 129.0059 117.9062 122.6280 126.7315 113.0731 107.3245 125.3253 123.5263 115.4587 120.3210 117.9950 114.7509 124.4085 107.8531 diff --git a/regtest/basic/rt45/forces.reference b/regtest/basic/rt45/forces.reference index d8f8a2785112d0dd0de0489d64686433d9095231..550978b5fb0d45b31805ad2449260ae8bc8395d6 100644 --- a/regtest/basic/rt45/forces.reference +++ b/regtest/basic/rt45/forces.reference @@ -1,2 +1,2 @@ #! FIELDS time cs.ca_1 cs.ca_2 cs.ca_3 cs.ca_4 cs.ca_5 cs.ca_6 cs.ca_7 cs.ca_8 cs.ca_9 cs.ca_10 cs.ca_11 cs.ca_12 cs.ca_13 cs.ca_14 cs.ca_15 cs.ca_16 cs.ca_17 cs.ca_18 cs.ca_19 cs.ca_20 cs.ca_21 cs.ca_22 cs.ca_23 cs.ca_24 cs.ca_25 cs.ca_26 cs.ca_27 cs.ca_28 cs.ca_29 cs.ca_30 cs.ca_31 cs.ca_32 cs.ca_33 cs.ca_34 cs.ca_35 cs.ca_36 cs.ca_37 cs.ca_38 cs.ca_39 cs.ca_40 cs.ca_41 cs.ca_42 cs.ca_43 cs.ca_44 cs.ca_45 cs.ca_46 cs.ca_47 cs.ca_48 cs.ca_49 cs.ca_50 cs.ca_52 cs.ca_53 cs.ca_54 cs.ca_55 cs.ca_56 cs.ca_57 cs.ca_58 cs.ca_59 cs.ca_60 cs.ca_62 cs.ca_63 cs.ca_64 cs.ca_65 cs.ca_66 cs.ca_67 cs.ca_68 cs.ca_69 cs.ca_70 cs.ca_71 cs.ca_72 cs.ca_73 cs.ca_74 cs.ca_75 cs.ca_76 cs.ca_77 cs.ca_78 cs.ca_79 cs.ca_80 cs.ca_81 cs.ca_82 cs.ca_83 cs.ca_84 cs.ca_85 cs.ca_86 cs.ca_87 cs.ca_88 cs.ca_89 cs.ca_90 cs.ca_91 cs.ca_92 cs.ca_93 cs.ca_94 cs.ca_95 cs.ca_96 cs.ca_97 cs.ca_98 cs.ca_99 cs.ca_100 cs.ca_101 cs.ca_102 cs.ca_103 cs.ca_104 cs.ca_105 cs.ca_106 cs.ca_107 cs.ca_108 cs.ca_109 cs.ca_110 cs.ca_111 cs.ca_112 cs.ca_113 cs.ca_115 cs.ca_116 cs.ca_117 cs.ca_118 cs.ca_119 cs.ca_120 cs.ca_121 cs.ca_122 cs.ca_123 cs.ca_124 cs.ca_125 cs.ca_126 cs.ca_127 cs.ca_128 cs.ca_129 cs.ca_130 cs.ca_131 cs.ca_132 cs.ca_133 cs.ca_134 cs.ca_135 cs.ca_136 cs.ca_137 cs.ca_138 cs.ca_139 cs.ca_140 cs.ca_141 cs.ca_142 cs.ca_143 cs.ca_144 cs.ca_145 cs.ca_146 cs.ca_147 cs.ca_148 cs.ca_149 cs.ca_150 cs.ca_151 cs.ca_152 cs.ca_153 cs.ca_154 cs.ca_155 cs.ca_156 cs.ca_157 cs.ca_158 cs.ca_159 cs.ca_161 cs.ca_162 cs.ca_163 cs.ca_166 cs.ca_171 cs.ca_173 cs.ca_174 cs.cb_1 cs.cb_2 cs.cb_4 cs.cb_5 cs.cb_6 cs.cb_7 cs.cb_8 cs.cb_10 cs.cb_11 cs.cb_12 cs.cb_14 cs.cb_16 cs.cb_18 cs.cb_19 cs.cb_20 cs.cb_21 cs.cb_22 cs.cb_23 cs.cb_24 cs.cb_25 cs.cb_26 cs.cb_27 cs.cb_28 cs.cb_30 cs.cb_31 cs.cb_32 cs.cb_33 cs.cb_34 cs.cb_35 cs.cb_36 cs.cb_37 cs.cb_38 cs.cb_39 cs.cb_40 cs.cb_42 cs.cb_43 cs.cb_45 cs.cb_47 cs.cb_48 cs.cb_50 cs.cb_52 cs.cb_54 cs.cb_59 cs.cb_60 cs.cb_65 cs.cb_66 cs.cb_68 cs.cb_70 cs.cb_72 cs.cb_75 cs.cb_76 cs.cb_78 cs.cb_80 cs.cb_81 cs.cb_82 cs.cb_83 cs.cb_84 cs.cb_85 cs.cb_86 cs.cb_87 cs.cb_89 cs.cb_90 cs.cb_92 cs.cb_97 cs.cb_98 cs.cb_99 cs.cb_100 cs.cb_105 cs.cb_106 cs.cb_107 cs.cb_111 cs.cb_112 cs.cb_115 cs.cb_116 cs.cb_117 cs.cb_118 cs.cb_119 cs.cb_120 cs.cb_121 cs.cb_122 cs.cb_124 cs.cb_126 cs.cb_127 cs.cb_128 cs.cb_130 cs.cb_131 cs.cb_132 cs.cb_133 cs.cb_135 cs.cb_136 cs.cb_138 cs.cb_139 cs.cb_140 cs.cb_141 cs.cb_142 cs.cb_143 cs.cb_144 cs.cb_146 cs.cb_147 cs.cb_148 cs.cb_150 cs.cb_151 cs.cb_152 cs.cb_153 cs.cb_154 cs.cb_156 cs.cb_158 cs.cb_159 cs.cb_163 cs.cb_166 cs.cb_167 cs.cb_170 cs.cb_171 cs.cb_173 cs.hn_1 cs.hn_2 cs.hn_4 cs.hn_5 cs.hn_6 cs.hn_7 cs.hn_8 cs.hn_9 cs.hn_10 cs.hn_11 cs.hn_12 cs.hn_13 cs.hn_14 cs.hn_16 cs.hn_17 cs.hn_18 cs.hn_19 cs.hn_20 cs.hn_21 cs.hn_22 cs.hn_23 cs.hn_24 cs.hn_26 cs.hn_27 cs.hn_28 cs.hn_30 cs.hn_31 cs.hn_32 cs.hn_33 cs.hn_34 cs.hn_35 cs.hn_36 cs.hn_37 cs.hn_38 cs.hn_39 cs.hn_40 cs.hn_41 cs.hn_42 cs.hn_43 cs.hn_44 cs.hn_45 cs.hn_46 cs.hn_47 cs.hn_48 cs.hn_49 cs.hn_50 cs.hn_52 cs.hn_53 cs.hn_54 cs.hn_55 cs.hn_56 cs.hn_58 cs.hn_59 cs.hn_60 cs.hn_62 cs.hn_63 cs.hn_64 cs.hn_65 cs.hn_66 cs.hn_67 cs.hn_68 cs.hn_69 cs.hn_70 cs.hn_71 cs.hn_72 cs.hn_73 cs.hn_74 cs.hn_75 cs.hn_76 cs.hn_77 cs.hn_78 cs.hn_79 cs.hn_80 cs.hn_81 cs.hn_82 cs.hn_83 cs.hn_84 cs.hn_85 cs.hn_86 cs.hn_87 cs.hn_88 cs.hn_89 cs.hn_90 cs.hn_91 cs.hn_92 cs.hn_93 cs.hn_95 cs.hn_96 cs.hn_97 cs.hn_98 cs.hn_99 cs.hn_102 cs.hn_103 cs.hn_105 cs.hn_106 cs.hn_107 cs.hn_108 cs.hn_109 cs.hn_110 cs.hn_111 cs.hn_112 cs.hn_113 cs.hn_115 cs.hn_116 cs.hn_117 cs.hn_118 cs.hn_119 cs.hn_120 cs.hn_121 cs.hn_122 cs.hn_123 cs.hn_124 cs.hn_125 cs.hn_126 cs.hn_127 cs.hn_128 cs.hn_129 cs.hn_130 cs.hn_131 cs.hn_132 cs.hn_133 cs.hn_134 cs.hn_135 cs.hn_136 cs.hn_137 cs.hn_138 cs.hn_139 cs.hn_140 cs.hn_141 cs.hn_142 cs.hn_143 cs.hn_144 cs.hn_145 cs.hn_146 cs.hn_147 cs.hn_148 cs.hn_149 cs.hn_150 cs.hn_151 cs.hn_152 cs.hn_153 cs.hn_154 cs.hn_155 cs.hn_156 cs.hn_157 cs.hn_158 cs.hn_159 cs.hn_161 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+ 3ALA HB3 24 -0.562 -0.527 1.700 0.0000 0.0000 0.0000 + 3ALA C 25 -0.679 -0.610 1.923 0.0000 0.0000 0.0000 + 3ALA O 26 -0.738 -0.682 1.843 0.0000 0.0000 0.0000 + 4ALA N 27 -0.739 -0.563 2.033 0.0000 0.0000 0.0000 + 4ALA H 28 -0.689 -0.521 2.110 0.0000 0.0000 0.0000 + 4ALA CA 29 -0.876 -0.594 2.068 0.0000 0.0000 0.0000 + 4ALA HA 30 -0.869 -0.702 2.075 0.0000 0.0000 0.0000 + 4ALA CB 31 -0.904 -0.534 2.205 0.0000 0.0000 0.0000 + 4ALA HB1 32 -0.894 -0.425 2.200 0.0000 0.0000 0.0000 + 4ALA HB2 33 -0.846 -0.575 2.288 0.0000 0.0000 0.0000 + 4ALA HB3 34 -1.011 -0.545 2.225 0.0000 0.0000 0.0000 + 4ALA C 35 -0.981 -0.556 1.964 0.0000 0.0000 0.0000 + 4ALA O 36 -0.972 -0.449 1.905 0.0000 0.0000 0.0000 + 5ALA N 37 -1.079 -0.644 1.941 0.0000 0.0000 0.0000 + 5ALA H 38 -1.079 -0.725 2.002 0.0000 0.0000 0.0000 + 5ALA CA 39 -1.186 -0.610 1.850 0.0000 0.0000 0.0000 + 5ALA HA 40 -1.191 -0.502 1.835 0.0000 0.0000 0.0000 + 5ALA CB 41 -1.156 -0.666 1.712 0.0000 0.0000 0.0000 + 5ALA HB1 42 -1.137 -0.773 1.712 0.0000 0.0000 0.0000 + 5ALA HB2 43 -1.076 -0.604 1.671 0.0000 0.0000 0.0000 + 5ALA HB3 44 -1.242 -0.650 1.647 0.0000 0.0000 0.0000 + 5ALA C 45 -1.320 -0.655 1.906 0.0000 0.0000 0.0000 + 5ALA O 46 -1.425 -0.600 1.872 0.0000 0.0000 0.0000 + 6ALA N 47 -1.327 -0.762 1.986 0.0000 0.0000 0.0000 + 6ALA H 48 -1.235 -0.803 1.999 0.0000 0.0000 0.0000 + 6ALA CA 49 -1.437 -0.819 2.061 0.0000 0.0000 0.0000 + 6ALA HA 50 -1.394 -0.918 2.075 0.0000 0.0000 0.0000 + 6ALA CB 51 -1.461 -0.751 2.195 0.0000 0.0000 0.0000 + 6ALA HB1 52 -1.559 -0.785 2.229 0.0000 0.0000 0.0000 + 6ALA HB2 53 -1.479 -0.645 2.179 0.0000 0.0000 0.0000 + 6ALA HB3 54 -1.380 -0.785 2.260 0.0000 0.0000 0.0000 + 6ALA C 55 -1.568 -0.833 1.985 0.0000 0.0000 0.0000 + 6ALA O 56 -1.607 -0.944 1.948 0.0000 0.0000 0.0000 + 7ALA N 57 -1.639 -0.722 1.964 0.0000 0.0000 0.0000 + 7ALA H 58 -1.578 -0.647 1.995 0.0000 0.0000 0.0000 + 7ALA CA 59 -1.749 -0.701 1.872 0.0000 0.0000 0.0000 + 7ALA HA 60 -1.832 -0.753 1.921 0.0000 0.0000 0.0000 + 7ALA CB 61 -1.783 -0.553 1.866 0.0000 0.0000 0.0000 + 7ALA HB1 62 -1.694 -0.489 1.865 0.0000 0.0000 0.0000 + 7ALA HB2 63 -1.848 -0.523 1.948 0.0000 0.0000 0.0000 + 7ALA HB3 64 -1.839 -0.521 1.778 0.0000 0.0000 0.0000 + 7ALA C 65 -1.729 -0.762 1.734 0.0000 0.0000 0.0000 + 7ALA O 66 -1.806 -0.843 1.684 0.0000 0.0000 0.0000 + 8ALA N 67 -1.617 -0.729 1.669 0.0000 0.0000 0.0000 + 8ALA H 68 -1.546 -0.681 1.722 0.0000 0.0000 0.0000 + 8ALA CA 69 -1.596 -0.760 1.528 0.0000 0.0000 0.0000 + 8ALA HA 70 -1.688 -0.790 1.479 0.0000 0.0000 0.0000 + 8ALA CB 71 -1.548 -0.635 1.455 0.0000 0.0000 0.0000 + 8ALA HB1 72 -1.619 -0.554 1.470 0.0000 0.0000 0.0000 + 8ALA HB2 73 -1.541 -0.657 1.349 0.0000 0.0000 0.0000 + 8ALA HB3 74 -1.448 -0.620 1.496 0.0000 0.0000 0.0000 + 8ALA C 75 -1.510 -0.884 1.515 0.0000 0.0000 0.0000 + 8ALA O 76 -1.406 -0.888 1.449 0.0000 0.0000 0.0000 + 9ALA N 77 -1.556 -0.985 1.590 0.0000 0.0000 0.0000 + 9ALA H 78 -1.649 -0.973 1.626 0.0000 0.0000 0.0000 + 9ALA CA 79 -1.480 -1.090 1.654 0.0000 0.0000 0.0000 + 9ALA HA 80 -1.551 -1.132 1.726 0.0000 0.0000 0.0000 + 9ALA CB 81 -1.453 -1.209 1.562 0.0000 0.0000 0.0000 + 9ALA HB1 82 -1.418 -1.169 1.468 0.0000 0.0000 0.0000 + 9ALA HB2 83 -1.544 -1.267 1.548 0.0000 0.0000 0.0000 + 9ALA HB3 84 -1.369 -1.265 1.604 0.0000 0.0000 0.0000 + 9ALA C 85 -1.362 -1.042 1.738 0.0000 0.0000 0.0000 + 9ALA O 86 -1.331 -0.924 1.749 0.0000 0.0000 0.0000 + 10ALA N 87 -1.300 -1.134 1.812 0.0000 0.0000 0.0000 + 10ALA H 88 -1.321 -1.232 1.801 0.0000 0.0000 0.0000 + 10ALA CA 89 -1.224 -1.112 1.933 0.0000 0.0000 0.0000 + 10ALA HA 90 -1.294 -1.080 2.011 0.0000 0.0000 0.0000 + 10ALA CB 91 -1.161 -1.244 1.978 0.0000 0.0000 0.0000 + 10ALA HB1 92 -1.095 -1.282 1.901 0.0000 0.0000 0.0000 + 10ALA HB2 93 -1.238 -1.317 2.004 0.0000 0.0000 0.0000 + 10ALA HB3 94 -1.102 -1.228 2.068 0.0000 0.0000 0.0000 + 10ALA C 95 -1.110 -1.013 1.918 0.0000 0.0000 0.0000 + 10ALA O 96 -1.106 -0.915 1.992 0.0000 0.0000 0.0000 + 11ALA N 97 -1.012 -1.036 1.830 0.0000 0.0000 0.0000 + 11ALA H 98 -1.020 -1.126 1.786 0.0000 0.0000 0.0000 + 11ALA CA 99 -0.893 -0.955 1.821 0.0000 0.0000 0.0000 + 11ALA HA 100 -0.924 -0.851 1.829 0.0000 0.0000 0.0000 + 11ALA CB 101 -0.796 -0.988 1.933 0.0000 0.0000 0.0000 + 11ALA HB1 102 -0.840 -0.953 2.026 0.0000 0.0000 0.0000 + 11ALA HB2 103 -0.699 -0.938 1.931 0.0000 0.0000 0.0000 + 11ALA HB3 104 -0.788 -1.097 1.934 0.0000 0.0000 0.0000 + 11ALA C 105 -0.826 -0.977 1.686 0.0000 0.0000 0.0000 + 11ALA O 106 -0.857 -1.075 1.619 0.0000 0.0000 0.0000 + 12ALA N 107 -0.737 -0.882 1.654 0.0000 0.0000 0.0000 + 12ALA H 108 -0.731 -0.797 1.708 0.0000 0.0000 0.0000 + 12ALA CA 109 -0.668 -0.882 1.526 0.0000 0.0000 0.0000 + 12ALA HA 110 -0.688 -0.975 1.472 0.0000 0.0000 0.0000 + 12ALA CB 111 -0.714 -0.770 1.434 0.0000 0.0000 0.0000 + 12ALA HB1 112 -0.820 -0.778 1.408 0.0000 0.0000 0.0000 + 12ALA HB2 113 -0.661 -0.775 1.339 0.0000 0.0000 0.0000 + 12ALA HB3 114 -0.704 -0.680 1.495 0.0000 0.0000 0.0000 + 12ALA C 115 -0.518 -0.881 1.550 0.0000 0.0000 0.0000 + 12ALA O 116 -0.467 -0.820 1.644 0.0000 0.0000 0.0000 + 13ALA N 117 -0.438 -0.946 1.465 0.0000 0.0000 0.0000 + 13ALA H 118 -0.481 -0.984 1.382 0.0000 0.0000 0.0000 + 13ALA CA 119 -0.293 -0.945 1.465 0.0000 0.0000 0.0000 + 13ALA HA 120 -0.266 -0.984 1.563 0.0000 0.0000 0.0000 + 13ALA CB 121 -0.244 -1.047 1.362 0.0000 0.0000 0.0000 + 13ALA HB1 122 -0.294 -1.019 1.270 0.0000 0.0000 0.0000 + 13ALA HB2 123 -0.270 -1.149 1.389 0.0000 0.0000 0.0000 + 13ALA HB3 124 -0.135 -1.043 1.354 0.0000 0.0000 0.0000 + 13ALA C 125 -0.235 -0.809 1.430 0.0000 0.0000 0.0000 + 13ALA O 126 -0.277 -0.744 1.335 0.0000 0.0000 0.0000 + 14NME N 127 -0.141 -0.764 1.514 0.0000 0.0000 0.0000 + 14NME H 128 -0.103 -0.828 1.583 0.0000 0.0000 0.0000 + 14NME CH3 129 -0.078 -0.635 1.493 0.0000 0.0000 0.0000 + 14NME HH31 130 0.019 -0.629 1.542 0.0000 0.0000 0.0000 + 14NME HH32 131 -0.149 -0.567 1.540 0.0000 0.0000 0.0000 + 14NME HH33 132 -0.074 -0.617 1.386 0.0000 0.0000 0.0000 + 100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 diff --git a/regtest/basic/rt63-mpi/helix.pdb b/regtest/basic/rt63-mpi/helix.pdb new file mode 100644 index 0000000000000000000000000000000000000000..179f70a008a07477ef32f240be113712e470e668 --- /dev/null +++ b/regtest/basic/rt63-mpi/helix.pdb @@ -0,0 +1,133 @@ +ATOM 1 HH31 ACE 1 -9.105 -2.402 21.804 0.00 0.00 +ATOM 2 CH3 ACE 1 -8.930 -3.352 22.308 0.00 0.00 +ATOM 3 HH32 ACE 1 -9.504 -3.501 23.223 0.00 0.00 +ATOM 4 HH33 ACE 1 -9.067 -4.173 21.604 0.00 0.00 +ATOM 5 C ACE 1 -7.450 -3.303 22.659 0.00 0.00 +ATOM 6 O ACE 1 -6.909 -2.213 22.834 0.00 0.00 +ATOM 7 N ALA 2 -6.812 -4.475 22.683 0.00 0.00 +ATOM 8 H ALA 2 -7.324 -5.304 22.418 0.00 0.00 +ATOM 9 CA ALA 2 -5.397 -4.597 22.969 1.00 1.00 +ATOM 10 HA ALA 2 -4.882 -3.860 22.353 0.00 0.00 +ATOM 11 CB ALA 2 -5.075 -4.366 24.443 0.00 0.00 +ATOM 12 HB1 ALA 2 -4.010 -4.351 24.674 0.00 0.00 +ATOM 13 HB2 ALA 2 -5.438 -5.144 25.114 0.00 0.00 +ATOM 14 HB3 ALA 2 -5.561 -3.425 24.701 0.00 0.00 +ATOM 15 C ALA 2 -4.909 -5.948 22.466 0.00 0.00 +ATOM 16 O ALA 2 -4.728 -6.129 21.264 0.00 0.00 +ATOM 17 N ALA 3 -4.848 -6.965 23.328 0.00 0.00 +ATOM 18 H ALA 3 -5.121 -6.790 24.285 0.00 0.00 +ATOM 19 CA ALA 3 -4.722 -8.399 23.159 1.00 1.00 +ATOM 20 HA ALA 3 -3.768 -8.522 22.645 0.00 0.00 +ATOM 21 CB ALA 3 -4.609 -9.090 24.515 0.00 0.00 +ATOM 22 HB1 ALA 3 -3.760 -8.709 25.082 0.00 0.00 +ATOM 23 HB2 ALA 3 -4.510 -10.142 24.246 0.00 0.00 +ATOM 24 HB3 ALA 3 -5.489 -9.125 25.158 0.00 0.00 +ATOM 25 C ALA 3 -5.753 -9.060 22.256 0.00 0.00 +ATOM 26 O ALA 3 -5.359 -9.754 21.321 0.00 0.00 +ATOM 27 N ALA 4 -7.036 -8.865 22.568 0.00 0.00 +ATOM 28 H ALA 4 -7.040 -8.063 23.182 0.00 0.00 +ATOM 29 CA ALA 4 -8.201 -9.234 21.789 1.00 1.00 +ATOM 30 HA ALA 4 -7.869 -9.845 20.949 0.00 0.00 +ATOM 31 CB ALA 4 -9.165 -9.957 22.726 0.00 0.00 +ATOM 32 HB1 ALA 4 -8.633 -10.787 23.190 0.00 0.00 +ATOM 33 HB2 ALA 4 -10.099 -10.329 22.305 0.00 0.00 +ATOM 34 HB3 ALA 4 -9.400 -9.257 23.527 0.00 0.00 +ATOM 35 C ALA 4 -8.724 -7.907 21.258 0.00 0.00 +ATOM 36 O ALA 4 -8.269 -6.846 21.676 0.00 0.00 +ATOM 37 N ALA 5 -9.566 -7.899 20.221 0.00 0.00 +ATOM 38 H ALA 5 -9.630 -8.819 19.810 0.00 0.00 +ATOM 39 CA ALA 5 -9.923 -6.793 19.356 1.00 1.00 +ATOM 40 HA ALA 5 -10.138 -5.948 20.009 0.00 0.00 +ATOM 41 CB ALA 5 -8.791 -6.404 18.409 0.00 0.00 +ATOM 42 HB1 ALA 5 -8.531 -7.143 17.651 0.00 0.00 +ATOM 43 HB2 ALA 5 -7.859 -6.290 18.963 0.00 0.00 +ATOM 44 HB3 ALA 5 -8.983 -5.483 17.859 0.00 0.00 +ATOM 45 C ALA 5 -11.178 -7.047 18.532 0.00 0.00 +ATOM 46 O ALA 5 -11.516 -8.217 18.366 0.00 0.00 +ATOM 47 N ALA 6 -11.927 -6.054 18.049 0.00 0.00 +ATOM 48 H ALA 6 -11.603 -5.097 18.052 0.00 0.00 +ATOM 49 CA ALA 6 -13.240 -6.259 17.469 1.00 1.00 +ATOM 50 HA ALA 6 -13.121 -7.160 16.866 0.00 0.00 +ATOM 51 CB ALA 6 -14.367 -6.396 18.489 0.00 0.00 +ATOM 52 HB1 ALA 6 -15.329 -6.504 17.990 0.00 0.00 +ATOM 53 HB2 ALA 6 -14.356 -5.552 19.178 0.00 0.00 +ATOM 54 HB3 ALA 6 -14.135 -7.227 19.155 0.00 0.00 +ATOM 55 C ALA 6 -13.632 -5.087 16.582 0.00 0.00 +ATOM 56 O ALA 6 -13.364 -3.936 16.918 0.00 0.00 +ATOM 57 N ALA 7 -14.207 -5.433 15.428 0.00 0.00 +ATOM 58 H ALA 7 -14.289 -6.440 15.399 0.00 0.00 +ATOM 59 CA ALA 7 -14.898 -4.580 14.482 1.00 1.00 +ATOM 60 HA ALA 7 -15.364 -3.792 15.074 0.00 0.00 +ATOM 61 CB ALA 7 -13.891 -3.800 13.642 0.00 0.00 +ATOM 62 HB1 ALA 7 -14.478 -3.098 13.049 0.00 0.00 +ATOM 63 HB2 ALA 7 -13.232 -4.434 13.048 0.00 0.00 +ATOM 64 HB3 ALA 7 -13.289 -3.155 14.282 0.00 0.00 +ATOM 65 C ALA 7 -15.946 -5.170 13.549 0.00 0.00 +ATOM 66 O ALA 7 -17.154 -5.054 13.744 0.00 0.00 +ATOM 67 N ALA 8 -15.477 -6.023 12.635 0.00 0.00 +ATOM 68 H ALA 8 -14.472 -6.108 12.571 0.00 0.00 +ATOM 69 CA ALA 8 -16.137 -7.083 11.902 1.00 1.00 +ATOM 70 HA ALA 8 -17.209 -7.030 12.095 0.00 0.00 +ATOM 71 CB ALA 8 -15.913 -6.901 10.403 0.00 0.00 +ATOM 72 HB1 ALA 8 -16.476 -6.072 9.975 0.00 0.00 +ATOM 73 HB2 ALA 8 -16.105 -7.811 9.835 0.00 0.00 +ATOM 74 HB3 ALA 8 -14.837 -6.728 10.420 0.00 0.00 +ATOM 75 C ALA 8 -15.549 -8.405 12.374 0.00 0.00 +ATOM 76 O ALA 8 -14.368 -8.711 12.226 0.00 0.00 +ATOM 77 N ALA 9 -16.457 -9.114 13.049 0.00 0.00 +ATOM 78 H ALA 9 -17.362 -8.674 13.143 0.00 0.00 +ATOM 79 CA ALA 9 -16.134 -10.157 14.001 1.00 1.00 +ATOM 80 HA ALA 9 -17.002 -10.541 14.537 0.00 0.00 +ATOM 81 CB ALA 9 -15.583 -11.305 13.160 0.00 0.00 +ATOM 82 HB1 ALA 9 -14.572 -10.975 12.918 0.00 0.00 +ATOM 83 HB2 ALA 9 -16.217 -11.496 12.294 0.00 0.00 +ATOM 84 HB3 ALA 9 -15.599 -12.271 13.664 0.00 0.00 +ATOM 85 C ALA 9 -15.269 -9.591 15.119 0.00 0.00 +ATOM 86 O ALA 9 -15.214 -8.375 15.293 0.00 0.00 +ATOM 87 N ALA 10 -14.681 -10.478 15.924 0.00 0.00 +ATOM 88 H ALA 10 -14.907 -11.462 15.897 0.00 0.00 +ATOM 89 CA ALA 10 -13.672 -10.148 16.910 1.00 1.00 +ATOM 90 HA ALA 10 -13.288 -9.136 16.780 0.00 0.00 +ATOM 91 CB ALA 10 -14.348 -10.169 18.278 0.00 0.00 +ATOM 92 HB1 ALA 10 -14.897 -9.229 18.335 0.00 0.00 +ATOM 93 HB2 ALA 10 -13.581 -10.251 19.048 0.00 0.00 +ATOM 94 HB3 ALA 10 -14.889 -11.094 18.478 0.00 0.00 +ATOM 95 C ALA 10 -12.514 -11.131 16.810 0.00 0.00 +ATOM 96 O ALA 10 -12.670 -12.212 16.247 0.00 0.00 +ATOM 97 N ALA 11 -11.304 -10.734 17.209 0.00 0.00 +ATOM 98 H ALA 11 -11.300 -9.774 17.523 0.00 0.00 +ATOM 99 CA ALA 11 -10.028 -11.384 16.987 1.00 1.00 +ATOM 100 HA ALA 11 -10.121 -12.468 16.930 0.00 0.00 +ATOM 101 CB ALA 11 -9.496 -11.025 15.603 0.00 0.00 +ATOM 102 HB1 ALA 11 -8.583 -11.593 15.421 0.00 0.00 +ATOM 103 HB2 ALA 11 -9.380 -9.942 15.574 0.00 0.00 +ATOM 104 HB3 ALA 11 -10.131 -11.309 14.763 0.00 0.00 +ATOM 105 C ALA 11 -9.012 -11.121 18.089 0.00 0.00 +ATOM 106 O ALA 11 -9.298 -10.314 18.971 0.00 0.00 +ATOM 107 N ALA 12 -7.836 -11.750 18.022 0.00 0.00 +ATOM 108 H ALA 12 -7.676 -12.430 17.292 0.00 0.00 +ATOM 109 CA ALA 12 -6.626 -11.294 18.676 1.00 1.00 +ATOM 110 HA ALA 12 -6.953 -10.965 19.663 0.00 0.00 +ATOM 111 CB ALA 12 -5.678 -12.473 18.875 0.00 0.00 +ATOM 112 HB1 ALA 12 -5.215 -12.710 17.917 0.00 0.00 +ATOM 113 HB2 ALA 12 -6.285 -13.303 19.237 0.00 0.00 +ATOM 114 HB3 ALA 12 -4.881 -12.167 19.553 0.00 0.00 +ATOM 115 C ALA 12 -6.012 -10.138 17.899 0.00 0.00 +ATOM 116 O ALA 12 -6.378 -9.893 16.752 0.00 0.00 +ATOM 117 N ALA 13 -5.091 -9.417 18.543 0.00 0.00 +ATOM 118 H ALA 13 -5.077 -9.637 19.529 0.00 0.00 +ATOM 119 CA ALA 13 -4.233 -8.407 17.956 1.00 1.00 +ATOM 120 HA ALA 13 -3.980 -8.732 16.947 0.00 0.00 +ATOM 121 CB ALA 13 -4.967 -7.073 17.857 0.00 0.00 +ATOM 122 HB1 ALA 13 -4.295 -6.295 17.497 0.00 0.00 +ATOM 123 HB2 ALA 13 -5.447 -6.756 18.783 0.00 0.00 +ATOM 124 HB3 ALA 13 -5.784 -7.235 17.154 0.00 0.00 +ATOM 125 C ALA 13 -2.955 -8.248 18.767 0.00 0.00 +ATOM 126 O ALA 13 -1.984 -8.964 18.535 0.00 0.00 +ATOM 127 N NME 14 -2.923 -7.389 19.788 0.00 0.00 +ATOM 128 H NME 14 -3.729 -6.821 20.007 0.00 0.00 +ATOM 129 CH3 NME 14 -1.690 -7.089 20.487 0.00 0.00 +ATOM 130 HH31 NME 14 -1.873 -6.629 21.459 0.00 0.00 +ATOM 131 HH32 NME 14 -1.152 -6.284 19.986 0.00 0.00 +ATOM 132 HH33 NME 14 -1.135 -8.020 20.602 0.00 0.00 +END diff --git a/regtest/basic/rt63-mpi/plumed.dat b/regtest/basic/rt63-mpi/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..5e62e70a273b4bbd70d227e278e3cd0b74f03e93 --- /dev/null +++ b/regtest/basic/rt63-mpi/plumed.dat @@ -0,0 +1,20 @@ +MOLINFO STRUCTURE=helix.pdb + +# two alternative ways to get the same result: +# old way (using a center of mass) +# c: CENTER ATOMS=1,2 WEIGHTS=1,0.5 +# p: DISTANCE ATOMS=c,3 COMPONENTS +# ps: DISTANCE ATOMS=c,3 SCALED_COMPONENTS +# new way (resetting reference frame) +FIT_TO_TEMPLATE REFERENCE=align.pdb TYPE=SIMPLE +s: CENTER ATOMS=3 +p: POSITION ATOM=s +ps: POSITION SCALED_COMPONENTS ATOM=3 +# using one or the other should give the same result and same forces + + +RESTRAINT ARG=p.x AT=0 SLOPE=1 +RESTRAINT ARG=ps.a AT=0 SLOPE=1 +RESTRAINT ARG=ps.b AT=0 SLOPE=2 +RESTRAINT ARG=ps.c AT=0 SLOPE=3 + diff --git a/regtest/basic/rt63c-mpi/Makefile b/regtest/basic/rt63c-mpi/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt63c-mpi/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt63c-mpi/after.gro.reference b/regtest/basic/rt63c-mpi/after.gro.reference new file mode 100644 index 0000000000000000000000000000000000000000..33b8feb31dc3afe8b21cf367881a78b413c745a1 --- /dev/null +++ b/regtest/basic/rt63c-mpi/after.gro.reference @@ -0,0 +1,1620 @@ +Made with PLUMED t=0.000000 +132 + 1ACE HH31 1 0.000 -0.055 0.000 + 1ACE CH3 2 0.072 0.028 0.000 + 1ACE HH32 3 0.028 0.127 0.000 + 1ACE HH33 4 0.142 0.014 0.083 + 1ACE C 5 0.150 0.009 -0.129 + 1ACE O 6 0.095 -0.047 -0.224 + 2ALA N 7 0.278 0.048 -0.127 + 2ALA H 8 0.315 0.083 -0.041 + 2ALA CA 9 0.366 0.035 -0.241 + 2ALA HA 10 0.355 -0.068 -0.278 + 2ALA CB 11 0.334 0.133 -0.353 + 2ALA HB1 12 0.392 0.119 -0.444 + 2ALA HB2 13 0.355 0.237 -0.329 + 2ALA HB3 14 0.227 0.124 -0.371 + 2ALA C 15 0.510 0.045 -0.194 + 2ALA O 16 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index 0000000000000000000000000000000000000000..9e7954b34313fa58bce88d8294912400f67f0ffa --- /dev/null +++ b/regtest/basic/rt63c-mpi/config @@ -0,0 +1,4 @@ +type=driver +mpiprocs=2 +plumed_needs="matheval" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f --debug-dd" diff --git a/regtest/basic/rt63c-mpi/ddd.reference b/regtest/basic/rt63c-mpi/ddd.reference new file mode 100644 index 0000000000000000000000000000000000000000..fa95589750dc4f572a80f063663ba388eb344937 --- /dev/null +++ b/regtest/basic/rt63c-mpi/ddd.reference @@ -0,0 +1,13 @@ +#! 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-1.093 -0.725 2.095 0.0000 0.0000 0.0000 + 7ALA CA 59 -1.213 -0.849 1.974 0.0000 0.0000 0.0000 + 7ALA HA 60 -1.210 -0.954 2.001 0.0000 0.0000 0.0000 + 7ALA CB 61 -1.329 -0.776 2.043 0.0000 0.0000 0.0000 + 7ALA HB1 62 -1.355 -0.817 2.140 0.0000 0.0000 0.0000 + 7ALA HB2 63 -1.418 -0.796 1.984 0.0000 0.0000 0.0000 + 7ALA HB3 64 -1.313 -0.668 2.048 0.0000 0.0000 0.0000 + 7ALA C 65 -1.218 -0.840 1.822 0.0000 0.0000 0.0000 + 7ALA O 66 -1.255 -0.938 1.758 0.0000 0.0000 0.0000 + 8ALA N 67 -1.183 -0.726 1.763 0.0000 0.0000 0.0000 + 8ALA H 68 -1.163 -0.647 1.823 0.0000 0.0000 0.0000 + 8ALA CA 69 -1.158 -0.714 1.621 0.0000 0.0000 0.0000 + 8ALA HA 70 -1.252 -0.747 1.577 0.0000 0.0000 0.0000 + 8ALA CB 71 -1.119 -0.568 1.598 0.0000 0.0000 0.0000 + 8ALA HB1 72 -1.122 -0.549 1.490 0.0000 0.0000 0.0000 + 8ALA HB2 73 -1.020 -0.546 1.639 0.0000 0.0000 0.0000 + 8ALA HB3 74 -1.188 -0.500 1.647 0.0000 0.0000 0.0000 + 8ALA C 75 -1.052 -0.813 1.574 0.0000 0.0000 0.0000 + 8ALA O 76 -1.070 -0.882 1.474 0.0000 0.0000 0.0000 + 9ALA N 77 -0.942 -0.827 1.648 0.0000 0.0000 0.0000 + 9ALA H 78 -0.933 -0.764 1.727 0.0000 0.0000 0.0000 + 9ALA CA 79 -0.834 -0.918 1.615 0.0000 0.0000 0.0000 + 9ALA HA 80 -0.797 -0.897 1.515 0.0000 0.0000 0.0000 + 9ALA CB 81 -0.709 -0.901 1.701 0.0000 0.0000 0.0000 + 9ALA HB1 82 -0.627 -0.946 1.645 0.0000 0.0000 0.0000 + 9ALA HB2 83 -0.727 -0.940 1.801 0.0000 0.0000 0.0000 + 9ALA HB3 84 -0.688 -0.795 1.712 0.0000 0.0000 0.0000 + 9ALA C 85 -0.886 -1.060 1.609 0.0000 0.0000 0.0000 + 9ALA O 86 -0.863 -1.131 1.511 0.0000 0.0000 0.0000 + 10ALA N 87 -0.961 -1.104 1.711 0.0000 0.0000 0.0000 + 10ALA H 88 -0.973 -1.050 1.796 0.0000 0.0000 0.0000 + 10ALA CA 89 -1.024 -1.234 1.704 0.0000 0.0000 0.0000 + 10ALA HA 90 -0.947 -1.309 1.687 0.0000 0.0000 0.0000 + 10ALA CB 91 -1.087 -1.278 1.836 0.0000 0.0000 0.0000 + 10ALA HB1 92 -1.013 -1.289 1.916 0.0000 0.0000 0.0000 + 10ALA HB2 93 -1.133 -1.376 1.830 0.0000 0.0000 0.0000 + 10ALA HB3 94 -1.168 -1.207 1.854 0.0000 0.0000 0.0000 + 10ALA C 95 -1.125 -1.242 1.590 0.0000 0.0000 0.0000 + 10ALA O 96 -1.131 -1.338 1.514 0.0000 0.0000 0.0000 + 11ALA N 97 -1.208 -1.140 1.564 0.0000 0.0000 0.0000 + 11ALA H 98 -1.203 -1.058 1.622 0.0000 0.0000 0.0000 + 11ALA CA 99 -1.324 -1.157 1.479 0.0000 0.0000 0.0000 + 11ALA HA 100 -1.383 -1.244 1.509 0.0000 0.0000 0.0000 + 11ALA CB 101 -1.415 -1.036 1.496 0.0000 0.0000 0.0000 + 11ALA HB1 102 -1.467 -1.042 1.592 0.0000 0.0000 0.0000 + 11ALA HB2 103 -1.496 -1.050 1.425 0.0000 0.0000 0.0000 + 11ALA HB3 104 -1.367 -0.938 1.490 0.0000 0.0000 0.0000 + 11ALA C 105 -1.286 -1.171 1.333 0.0000 0.0000 0.0000 + 11ALA O 106 -1.326 -1.259 1.257 0.0000 0.0000 0.0000 + 12ALA N 107 -1.199 -1.081 1.286 0.0000 0.0000 0.0000 + 12ALA H 108 -1.149 -1.022 1.351 0.0000 0.0000 0.0000 + 12ALA CA 109 -1.153 -1.065 1.150 0.0000 0.0000 0.0000 + 12ALA HA 110 -1.233 -1.086 1.079 0.0000 0.0000 0.0000 + 12ALA CB 111 -1.104 -0.923 1.125 0.0000 0.0000 0.0000 + 12ALA HB1 112 -1.047 -0.921 1.032 0.0000 0.0000 0.0000 + 12ALA HB2 113 -1.038 -0.877 1.198 0.0000 0.0000 0.0000 + 12ALA HB3 114 -1.187 -0.853 1.109 0.0000 0.0000 0.0000 + 12ALA C 115 -1.040 -1.161 1.113 0.0000 0.0000 0.0000 + 12ALA O 116 -1.029 -1.196 0.996 0.0000 0.0000 0.0000 + 13ALA N 117 -0.956 -1.194 1.212 0.0000 0.0000 0.0000 + 13ALA H 118 -0.980 -1.150 1.300 0.0000 0.0000 0.0000 + 13ALA CA 119 -0.841 -1.280 1.191 0.0000 0.0000 0.0000 + 13ALA HA 120 -0.843 -1.324 1.091 0.0000 0.0000 0.0000 + 13ALA CB 121 -0.718 -1.192 1.206 0.0000 0.0000 0.0000 + 13ALA HB1 122 -0.635 -1.263 1.215 0.0000 0.0000 0.0000 + 13ALA HB2 123 -0.722 -1.147 1.305 0.0000 0.0000 0.0000 + 13ALA HB3 124 -0.686 -1.121 1.129 0.0000 0.0000 0.0000 + 13ALA C 125 -0.844 -1.407 1.275 0.0000 0.0000 0.0000 + 13ALA O 126 -0.860 -1.513 1.217 0.0000 0.0000 0.0000 + 14NME N 127 -0.829 -1.400 1.408 0.0000 0.0000 0.0000 + 14NME H 128 -0.832 -1.305 1.443 0.0000 0.0000 0.0000 + 14NME CH3 129 -0.834 -1.514 1.497 0.0000 0.0000 0.0000 + 14NME HH31 130 -0.938 -1.534 1.525 0.0000 0.0000 0.0000 + 14NME HH32 131 -0.772 -1.496 1.584 0.0000 0.0000 0.0000 + 14NME HH33 132 -0.806 -1.608 1.448 0.0000 0.0000 0.0000 + 100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 +Made with PLUMED t=0.550000 +132 + 1ACE HH31 1 0.072 -1.016 1.887 0.0000 0.0000 0.0000 + 1ACE CH3 2 0.034 -0.916 1.912 0.0000 0.0000 0.0000 + 1ACE HH32 3 0.047 -0.887 2.016 0.0000 0.0000 0.0000 + 1ACE HH33 4 0.076 -0.831 1.859 0.0000 0.0000 0.0000 + 1ACE C 5 -0.114 -0.927 1.879 0.0000 0.0000 0.0000 + 1ACE O 6 -0.153 -0.971 1.772 0.0000 0.0000 0.0000 + 2ALA N 7 -0.207 -0.887 1.966 0.0000 0.0000 0.0000 + 2ALA H 8 -0.174 -0.848 2.054 0.0000 0.0000 0.0000 + 2ALA CA 9 -0.351 -0.899 1.962 0.0000 0.0000 0.0000 + 2ALA HA 10 -0.386 -0.927 1.862 0.0000 0.0000 0.0000 + 2ALA CB 11 -0.404 -0.998 2.065 0.0000 0.0000 0.0000 + 2ALA HB1 12 -0.513 -0.997 2.071 0.0000 0.0000 0.0000 + 2ALA HB2 13 -0.369 -0.963 2.162 0.0000 0.0000 0.0000 + 2ALA HB3 14 -0.383 -1.102 2.041 0.0000 0.0000 0.0000 + 2ALA C 15 -0.415 -0.763 1.989 0.0000 0.0000 0.0000 + 2ALA O 16 -0.426 -0.721 2.104 0.0000 0.0000 0.0000 + 3ALA N 17 -0.457 -0.692 1.884 0.0000 0.0000 0.0000 + 3ALA H 18 -0.441 -0.729 1.791 0.0000 0.0000 0.0000 + 3ALA CA 19 -0.533 -0.571 1.902 0.0000 0.0000 0.0000 + 3ALA HA 20 -0.500 -0.510 1.986 0.0000 0.0000 0.0000 + 3ALA CB 21 -0.523 -0.472 1.786 0.0000 0.0000 0.0000 + 3ALA HB1 22 -0.419 -0.451 1.763 0.0000 0.0000 0.0000 + 3ALA HB2 23 -0.578 -0.381 1.811 0.0000 0.0000 0.0000 + 3ALA HB3 24 -0.562 -0.527 1.700 0.0000 0.0000 0.0000 + 3ALA C 25 -0.679 -0.610 1.923 0.0000 0.0000 0.0000 + 3ALA O 26 -0.738 -0.682 1.843 0.0000 0.0000 0.0000 + 4ALA N 27 -0.739 -0.563 2.033 0.0000 0.0000 0.0000 + 4ALA H 28 -0.689 -0.521 2.110 0.0000 0.0000 0.0000 + 4ALA CA 29 -0.876 -0.594 2.068 0.0000 0.0000 0.0000 + 4ALA HA 30 -0.869 -0.702 2.075 0.0000 0.0000 0.0000 + 4ALA CB 31 -0.904 -0.534 2.205 0.0000 0.0000 0.0000 + 4ALA HB1 32 -0.894 -0.425 2.200 0.0000 0.0000 0.0000 + 4ALA HB2 33 -0.846 -0.575 2.288 0.0000 0.0000 0.0000 + 4ALA HB3 34 -1.011 -0.545 2.225 0.0000 0.0000 0.0000 + 4ALA C 35 -0.981 -0.556 1.964 0.0000 0.0000 0.0000 + 4ALA O 36 -0.972 -0.449 1.905 0.0000 0.0000 0.0000 + 5ALA N 37 -1.079 -0.644 1.941 0.0000 0.0000 0.0000 + 5ALA H 38 -1.079 -0.725 2.002 0.0000 0.0000 0.0000 + 5ALA CA 39 -1.186 -0.610 1.850 0.0000 0.0000 0.0000 + 5ALA HA 40 -1.191 -0.502 1.835 0.0000 0.0000 0.0000 + 5ALA CB 41 -1.156 -0.666 1.712 0.0000 0.0000 0.0000 + 5ALA HB1 42 -1.137 -0.773 1.712 0.0000 0.0000 0.0000 + 5ALA HB2 43 -1.076 -0.604 1.671 0.0000 0.0000 0.0000 + 5ALA HB3 44 -1.242 -0.650 1.647 0.0000 0.0000 0.0000 + 5ALA C 45 -1.320 -0.655 1.906 0.0000 0.0000 0.0000 + 5ALA O 46 -1.425 -0.600 1.872 0.0000 0.0000 0.0000 + 6ALA N 47 -1.327 -0.762 1.986 0.0000 0.0000 0.0000 + 6ALA H 48 -1.235 -0.803 1.999 0.0000 0.0000 0.0000 + 6ALA CA 49 -1.437 -0.819 2.061 0.0000 0.0000 0.0000 + 6ALA HA 50 -1.394 -0.918 2.075 0.0000 0.0000 0.0000 + 6ALA CB 51 -1.461 -0.751 2.195 0.0000 0.0000 0.0000 + 6ALA HB1 52 -1.559 -0.785 2.229 0.0000 0.0000 0.0000 + 6ALA HB2 53 -1.479 -0.645 2.179 0.0000 0.0000 0.0000 + 6ALA HB3 54 -1.380 -0.785 2.260 0.0000 0.0000 0.0000 + 6ALA C 55 -1.568 -0.833 1.985 0.0000 0.0000 0.0000 + 6ALA O 56 -1.607 -0.944 1.948 0.0000 0.0000 0.0000 + 7ALA N 57 -1.639 -0.722 1.964 0.0000 0.0000 0.0000 + 7ALA H 58 -1.578 -0.647 1.995 0.0000 0.0000 0.0000 + 7ALA CA 59 -1.749 -0.701 1.872 0.0000 0.0000 0.0000 + 7ALA HA 60 -1.832 -0.753 1.921 0.0000 0.0000 0.0000 + 7ALA CB 61 -1.783 -0.553 1.866 0.0000 0.0000 0.0000 + 7ALA HB1 62 -1.694 -0.489 1.865 0.0000 0.0000 0.0000 + 7ALA HB2 63 -1.848 -0.523 1.948 0.0000 0.0000 0.0000 + 7ALA HB3 64 -1.839 -0.521 1.778 0.0000 0.0000 0.0000 + 7ALA C 65 -1.729 -0.762 1.734 0.0000 0.0000 0.0000 + 7ALA O 66 -1.806 -0.843 1.684 0.0000 0.0000 0.0000 + 8ALA N 67 -1.617 -0.729 1.669 0.0000 0.0000 0.0000 + 8ALA H 68 -1.546 -0.681 1.722 0.0000 0.0000 0.0000 + 8ALA CA 69 -1.596 -0.760 1.528 0.0000 0.0000 0.0000 + 8ALA HA 70 -1.688 -0.790 1.479 0.0000 0.0000 0.0000 + 8ALA CB 71 -1.548 -0.635 1.455 0.0000 0.0000 0.0000 + 8ALA HB1 72 -1.619 -0.554 1.470 0.0000 0.0000 0.0000 + 8ALA HB2 73 -1.541 -0.657 1.349 0.0000 0.0000 0.0000 + 8ALA HB3 74 -1.448 -0.620 1.496 0.0000 0.0000 0.0000 + 8ALA C 75 -1.510 -0.884 1.515 0.0000 0.0000 0.0000 + 8ALA O 76 -1.406 -0.888 1.449 0.0000 0.0000 0.0000 + 9ALA N 77 -1.556 -0.985 1.590 0.0000 0.0000 0.0000 + 9ALA H 78 -1.649 -0.973 1.626 0.0000 0.0000 0.0000 + 9ALA CA 79 -1.480 -1.090 1.654 0.0000 0.0000 0.0000 + 9ALA HA 80 -1.551 -1.132 1.726 0.0000 0.0000 0.0000 + 9ALA CB 81 -1.453 -1.209 1.562 0.0000 0.0000 0.0000 + 9ALA HB1 82 -1.418 -1.169 1.468 0.0000 0.0000 0.0000 + 9ALA HB2 83 -1.544 -1.267 1.548 0.0000 0.0000 0.0000 + 9ALA HB3 84 -1.369 -1.265 1.604 0.0000 0.0000 0.0000 + 9ALA C 85 -1.362 -1.042 1.738 0.0000 0.0000 0.0000 + 9ALA O 86 -1.331 -0.924 1.749 0.0000 0.0000 0.0000 + 10ALA N 87 -1.300 -1.134 1.812 0.0000 0.0000 0.0000 + 10ALA H 88 -1.321 -1.232 1.801 0.0000 0.0000 0.0000 + 10ALA CA 89 -1.224 -1.112 1.933 0.0000 0.0000 0.0000 + 10ALA HA 90 -1.294 -1.080 2.011 0.0000 0.0000 0.0000 + 10ALA CB 91 -1.161 -1.244 1.978 0.0000 0.0000 0.0000 + 10ALA HB1 92 -1.095 -1.282 1.901 0.0000 0.0000 0.0000 + 10ALA HB2 93 -1.238 -1.317 2.004 0.0000 0.0000 0.0000 + 10ALA HB3 94 -1.102 -1.228 2.068 0.0000 0.0000 0.0000 + 10ALA C 95 -1.110 -1.013 1.918 0.0000 0.0000 0.0000 + 10ALA O 96 -1.106 -0.915 1.992 0.0000 0.0000 0.0000 + 11ALA N 97 -1.012 -1.036 1.830 0.0000 0.0000 0.0000 + 11ALA H 98 -1.020 -1.126 1.786 0.0000 0.0000 0.0000 + 11ALA CA 99 -0.893 -0.955 1.821 0.0000 0.0000 0.0000 + 11ALA HA 100 -0.924 -0.851 1.829 0.0000 0.0000 0.0000 + 11ALA CB 101 -0.796 -0.988 1.933 0.0000 0.0000 0.0000 + 11ALA HB1 102 -0.840 -0.953 2.026 0.0000 0.0000 0.0000 + 11ALA HB2 103 -0.699 -0.938 1.931 0.0000 0.0000 0.0000 + 11ALA HB3 104 -0.788 -1.097 1.934 0.0000 0.0000 0.0000 + 11ALA C 105 -0.826 -0.977 1.686 0.0000 0.0000 0.0000 + 11ALA O 106 -0.857 -1.075 1.619 0.0000 0.0000 0.0000 + 12ALA N 107 -0.737 -0.882 1.654 0.0000 0.0000 0.0000 + 12ALA H 108 -0.731 -0.797 1.708 0.0000 0.0000 0.0000 + 12ALA CA 109 -0.668 -0.882 1.526 0.0000 0.0000 0.0000 + 12ALA HA 110 -0.688 -0.975 1.472 0.0000 0.0000 0.0000 + 12ALA CB 111 -0.714 -0.770 1.434 0.0000 0.0000 0.0000 + 12ALA HB1 112 -0.820 -0.778 1.408 0.0000 0.0000 0.0000 + 12ALA HB2 113 -0.661 -0.775 1.339 0.0000 0.0000 0.0000 + 12ALA HB3 114 -0.704 -0.680 1.495 0.0000 0.0000 0.0000 + 12ALA C 115 -0.518 -0.881 1.550 0.0000 0.0000 0.0000 + 12ALA O 116 -0.467 -0.820 1.644 0.0000 0.0000 0.0000 + 13ALA N 117 -0.438 -0.946 1.465 0.0000 0.0000 0.0000 + 13ALA H 118 -0.481 -0.984 1.382 0.0000 0.0000 0.0000 + 13ALA CA 119 -0.293 -0.945 1.465 0.0000 0.0000 0.0000 + 13ALA HA 120 -0.266 -0.984 1.563 0.0000 0.0000 0.0000 + 13ALA CB 121 -0.244 -1.047 1.362 0.0000 0.0000 0.0000 + 13ALA HB1 122 -0.294 -1.019 1.270 0.0000 0.0000 0.0000 + 13ALA HB2 123 -0.270 -1.149 1.389 0.0000 0.0000 0.0000 + 13ALA HB3 124 -0.135 -1.043 1.354 0.0000 0.0000 0.0000 + 13ALA C 125 -0.235 -0.809 1.430 0.0000 0.0000 0.0000 + 13ALA O 126 -0.277 -0.744 1.335 0.0000 0.0000 0.0000 + 14NME N 127 -0.141 -0.764 1.514 0.0000 0.0000 0.0000 + 14NME H 128 -0.103 -0.828 1.583 0.0000 0.0000 0.0000 + 14NME CH3 129 -0.078 -0.635 1.493 0.0000 0.0000 0.0000 + 14NME HH31 130 0.019 -0.629 1.542 0.0000 0.0000 0.0000 + 14NME HH32 131 -0.149 -0.567 1.540 0.0000 0.0000 0.0000 + 14NME HH33 132 -0.074 -0.617 1.386 0.0000 0.0000 0.0000 + 100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 diff --git a/regtest/basic/rt63c-mpi/helix.pdb b/regtest/basic/rt63c-mpi/helix.pdb new file mode 100644 index 0000000000000000000000000000000000000000..179f70a008a07477ef32f240be113712e470e668 --- /dev/null +++ b/regtest/basic/rt63c-mpi/helix.pdb @@ -0,0 +1,133 @@ +ATOM 1 HH31 ACE 1 -9.105 -2.402 21.804 0.00 0.00 +ATOM 2 CH3 ACE 1 -8.930 -3.352 22.308 0.00 0.00 +ATOM 3 HH32 ACE 1 -9.504 -3.501 23.223 0.00 0.00 +ATOM 4 HH33 ACE 1 -9.067 -4.173 21.604 0.00 0.00 +ATOM 5 C ACE 1 -7.450 -3.303 22.659 0.00 0.00 +ATOM 6 O ACE 1 -6.909 -2.213 22.834 0.00 0.00 +ATOM 7 N ALA 2 -6.812 -4.475 22.683 0.00 0.00 +ATOM 8 H ALA 2 -7.324 -5.304 22.418 0.00 0.00 +ATOM 9 CA ALA 2 -5.397 -4.597 22.969 1.00 1.00 +ATOM 10 HA ALA 2 -4.882 -3.860 22.353 0.00 0.00 +ATOM 11 CB ALA 2 -5.075 -4.366 24.443 0.00 0.00 +ATOM 12 HB1 ALA 2 -4.010 -4.351 24.674 0.00 0.00 +ATOM 13 HB2 ALA 2 -5.438 -5.144 25.114 0.00 0.00 +ATOM 14 HB3 ALA 2 -5.561 -3.425 24.701 0.00 0.00 +ATOM 15 C ALA 2 -4.909 -5.948 22.466 0.00 0.00 +ATOM 16 O ALA 2 -4.728 -6.129 21.264 0.00 0.00 +ATOM 17 N ALA 3 -4.848 -6.965 23.328 0.00 0.00 +ATOM 18 H ALA 3 -5.121 -6.790 24.285 0.00 0.00 +ATOM 19 CA ALA 3 -4.722 -8.399 23.159 1.00 1.00 +ATOM 20 HA ALA 3 -3.768 -8.522 22.645 0.00 0.00 +ATOM 21 CB ALA 3 -4.609 -9.090 24.515 0.00 0.00 +ATOM 22 HB1 ALA 3 -3.760 -8.709 25.082 0.00 0.00 +ATOM 23 HB2 ALA 3 -4.510 -10.142 24.246 0.00 0.00 +ATOM 24 HB3 ALA 3 -5.489 -9.125 25.158 0.00 0.00 +ATOM 25 C ALA 3 -5.753 -9.060 22.256 0.00 0.00 +ATOM 26 O ALA 3 -5.359 -9.754 21.321 0.00 0.00 +ATOM 27 N ALA 4 -7.036 -8.865 22.568 0.00 0.00 +ATOM 28 H ALA 4 -7.040 -8.063 23.182 0.00 0.00 +ATOM 29 CA ALA 4 -8.201 -9.234 21.789 1.00 1.00 +ATOM 30 HA ALA 4 -7.869 -9.845 20.949 0.00 0.00 +ATOM 31 CB ALA 4 -9.165 -9.957 22.726 0.00 0.00 +ATOM 32 HB1 ALA 4 -8.633 -10.787 23.190 0.00 0.00 +ATOM 33 HB2 ALA 4 -10.099 -10.329 22.305 0.00 0.00 +ATOM 34 HB3 ALA 4 -9.400 -9.257 23.527 0.00 0.00 +ATOM 35 C ALA 4 -8.724 -7.907 21.258 0.00 0.00 +ATOM 36 O ALA 4 -8.269 -6.846 21.676 0.00 0.00 +ATOM 37 N ALA 5 -9.566 -7.899 20.221 0.00 0.00 +ATOM 38 H ALA 5 -9.630 -8.819 19.810 0.00 0.00 +ATOM 39 CA ALA 5 -9.923 -6.793 19.356 1.00 1.00 +ATOM 40 HA ALA 5 -10.138 -5.948 20.009 0.00 0.00 +ATOM 41 CB ALA 5 -8.791 -6.404 18.409 0.00 0.00 +ATOM 42 HB1 ALA 5 -8.531 -7.143 17.651 0.00 0.00 +ATOM 43 HB2 ALA 5 -7.859 -6.290 18.963 0.00 0.00 +ATOM 44 HB3 ALA 5 -8.983 -5.483 17.859 0.00 0.00 +ATOM 45 C ALA 5 -11.178 -7.047 18.532 0.00 0.00 +ATOM 46 O ALA 5 -11.516 -8.217 18.366 0.00 0.00 +ATOM 47 N ALA 6 -11.927 -6.054 18.049 0.00 0.00 +ATOM 48 H ALA 6 -11.603 -5.097 18.052 0.00 0.00 +ATOM 49 CA ALA 6 -13.240 -6.259 17.469 1.00 1.00 +ATOM 50 HA ALA 6 -13.121 -7.160 16.866 0.00 0.00 +ATOM 51 CB ALA 6 -14.367 -6.396 18.489 0.00 0.00 +ATOM 52 HB1 ALA 6 -15.329 -6.504 17.990 0.00 0.00 +ATOM 53 HB2 ALA 6 -14.356 -5.552 19.178 0.00 0.00 +ATOM 54 HB3 ALA 6 -14.135 -7.227 19.155 0.00 0.00 +ATOM 55 C ALA 6 -13.632 -5.087 16.582 0.00 0.00 +ATOM 56 O ALA 6 -13.364 -3.936 16.918 0.00 0.00 +ATOM 57 N ALA 7 -14.207 -5.433 15.428 0.00 0.00 +ATOM 58 H ALA 7 -14.289 -6.440 15.399 0.00 0.00 +ATOM 59 CA ALA 7 -14.898 -4.580 14.482 1.00 1.00 +ATOM 60 HA ALA 7 -15.364 -3.792 15.074 0.00 0.00 +ATOM 61 CB ALA 7 -13.891 -3.800 13.642 0.00 0.00 +ATOM 62 HB1 ALA 7 -14.478 -3.098 13.049 0.00 0.00 +ATOM 63 HB2 ALA 7 -13.232 -4.434 13.048 0.00 0.00 +ATOM 64 HB3 ALA 7 -13.289 -3.155 14.282 0.00 0.00 +ATOM 65 C ALA 7 -15.946 -5.170 13.549 0.00 0.00 +ATOM 66 O ALA 7 -17.154 -5.054 13.744 0.00 0.00 +ATOM 67 N ALA 8 -15.477 -6.023 12.635 0.00 0.00 +ATOM 68 H ALA 8 -14.472 -6.108 12.571 0.00 0.00 +ATOM 69 CA ALA 8 -16.137 -7.083 11.902 1.00 1.00 +ATOM 70 HA ALA 8 -17.209 -7.030 12.095 0.00 0.00 +ATOM 71 CB ALA 8 -15.913 -6.901 10.403 0.00 0.00 +ATOM 72 HB1 ALA 8 -16.476 -6.072 9.975 0.00 0.00 +ATOM 73 HB2 ALA 8 -16.105 -7.811 9.835 0.00 0.00 +ATOM 74 HB3 ALA 8 -14.837 -6.728 10.420 0.00 0.00 +ATOM 75 C ALA 8 -15.549 -8.405 12.374 0.00 0.00 +ATOM 76 O ALA 8 -14.368 -8.711 12.226 0.00 0.00 +ATOM 77 N ALA 9 -16.457 -9.114 13.049 0.00 0.00 +ATOM 78 H ALA 9 -17.362 -8.674 13.143 0.00 0.00 +ATOM 79 CA ALA 9 -16.134 -10.157 14.001 1.00 1.00 +ATOM 80 HA ALA 9 -17.002 -10.541 14.537 0.00 0.00 +ATOM 81 CB ALA 9 -15.583 -11.305 13.160 0.00 0.00 +ATOM 82 HB1 ALA 9 -14.572 -10.975 12.918 0.00 0.00 +ATOM 83 HB2 ALA 9 -16.217 -11.496 12.294 0.00 0.00 +ATOM 84 HB3 ALA 9 -15.599 -12.271 13.664 0.00 0.00 +ATOM 85 C ALA 9 -15.269 -9.591 15.119 0.00 0.00 +ATOM 86 O ALA 9 -15.214 -8.375 15.293 0.00 0.00 +ATOM 87 N ALA 10 -14.681 -10.478 15.924 0.00 0.00 +ATOM 88 H ALA 10 -14.907 -11.462 15.897 0.00 0.00 +ATOM 89 CA ALA 10 -13.672 -10.148 16.910 1.00 1.00 +ATOM 90 HA ALA 10 -13.288 -9.136 16.780 0.00 0.00 +ATOM 91 CB ALA 10 -14.348 -10.169 18.278 0.00 0.00 +ATOM 92 HB1 ALA 10 -14.897 -9.229 18.335 0.00 0.00 +ATOM 93 HB2 ALA 10 -13.581 -10.251 19.048 0.00 0.00 +ATOM 94 HB3 ALA 10 -14.889 -11.094 18.478 0.00 0.00 +ATOM 95 C ALA 10 -12.514 -11.131 16.810 0.00 0.00 +ATOM 96 O ALA 10 -12.670 -12.212 16.247 0.00 0.00 +ATOM 97 N ALA 11 -11.304 -10.734 17.209 0.00 0.00 +ATOM 98 H ALA 11 -11.300 -9.774 17.523 0.00 0.00 +ATOM 99 CA ALA 11 -10.028 -11.384 16.987 1.00 1.00 +ATOM 100 HA ALA 11 -10.121 -12.468 16.930 0.00 0.00 +ATOM 101 CB ALA 11 -9.496 -11.025 15.603 0.00 0.00 +ATOM 102 HB1 ALA 11 -8.583 -11.593 15.421 0.00 0.00 +ATOM 103 HB2 ALA 11 -9.380 -9.942 15.574 0.00 0.00 +ATOM 104 HB3 ALA 11 -10.131 -11.309 14.763 0.00 0.00 +ATOM 105 C ALA 11 -9.012 -11.121 18.089 0.00 0.00 +ATOM 106 O ALA 11 -9.298 -10.314 18.971 0.00 0.00 +ATOM 107 N ALA 12 -7.836 -11.750 18.022 0.00 0.00 +ATOM 108 H ALA 12 -7.676 -12.430 17.292 0.00 0.00 +ATOM 109 CA ALA 12 -6.626 -11.294 18.676 1.00 1.00 +ATOM 110 HA ALA 12 -6.953 -10.965 19.663 0.00 0.00 +ATOM 111 CB ALA 12 -5.678 -12.473 18.875 0.00 0.00 +ATOM 112 HB1 ALA 12 -5.215 -12.710 17.917 0.00 0.00 +ATOM 113 HB2 ALA 12 -6.285 -13.303 19.237 0.00 0.00 +ATOM 114 HB3 ALA 12 -4.881 -12.167 19.553 0.00 0.00 +ATOM 115 C ALA 12 -6.012 -10.138 17.899 0.00 0.00 +ATOM 116 O ALA 12 -6.378 -9.893 16.752 0.00 0.00 +ATOM 117 N ALA 13 -5.091 -9.417 18.543 0.00 0.00 +ATOM 118 H ALA 13 -5.077 -9.637 19.529 0.00 0.00 +ATOM 119 CA ALA 13 -4.233 -8.407 17.956 1.00 1.00 +ATOM 120 HA ALA 13 -3.980 -8.732 16.947 0.00 0.00 +ATOM 121 CB ALA 13 -4.967 -7.073 17.857 0.00 0.00 +ATOM 122 HB1 ALA 13 -4.295 -6.295 17.497 0.00 0.00 +ATOM 123 HB2 ALA 13 -5.447 -6.756 18.783 0.00 0.00 +ATOM 124 HB3 ALA 13 -5.784 -7.235 17.154 0.00 0.00 +ATOM 125 C ALA 13 -2.955 -8.248 18.767 0.00 0.00 +ATOM 126 O ALA 13 -1.984 -8.964 18.535 0.00 0.00 +ATOM 127 N NME 14 -2.923 -7.389 19.788 0.00 0.00 +ATOM 128 H NME 14 -3.729 -6.821 20.007 0.00 0.00 +ATOM 129 CH3 NME 14 -1.690 -7.089 20.487 0.00 0.00 +ATOM 130 HH31 NME 14 -1.873 -6.629 21.459 0.00 0.00 +ATOM 131 HH32 NME 14 -1.152 -6.284 19.986 0.00 0.00 +ATOM 132 HH33 NME 14 -1.135 -8.020 20.602 0.00 0.00 +END diff --git a/regtest/basic/rt63c-mpi/plumed.dat b/regtest/basic/rt63c-mpi/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..ca951d0b382e5dd9719ae7f30aa51b26b1ff5c76 --- /dev/null +++ b/regtest/basic/rt63c-mpi/plumed.dat @@ -0,0 +1,29 @@ +MOLINFO STRUCTURE=helix.pdb + +DUMPATOMS ATOMS=1-132 FILE=before.gro + +# length of first lattice vector +cell: CELL +aaaa: MATHEVAL ARG=cell.ax,cell.ay,cell.az FUNC=0.001*(x*x+y*y+z*z) PERIODIC=NO + +# rmsd with align!=displace +rmsd: RMSD REFERENCE=align.pdb TYPE=OPTIMAL + +FIT_TO_TEMPLATE REFERENCE=align.pdb TYPE=OPTIMAL + +# length of first lattice vector +cell2: CELL +aaaa2: MATHEVAL ARG=cell.ax,cell.ay,cell.az FUNC=0.001*(x*x+y*y+z*z) PERIODIC=NO + +# rmsd with align!=displace +p8: POSITION ATOM=8 +rmsd2: MATHEVAL ARG=p8.x,p8.y,p8.z FUNC=sqrt((x-0.2)^2+(y-0.3)^2+(z-0.4)^2) PERIODIC=NO + +PRINT ARG=aaaa,aaaa2,rmsd,rmsd2 FILE=ddd + +# here either rmsd or rmsd2 should give the same result: +RESTRAINT ARG=rmsd2 AT=0 SLOPE=1 +# here either aaaa or aaaa2 should give the same result: +RESTRAINT ARG=aaaa2 AT=0 SLOPE=1 + +DUMPATOMS ATOMS=1-132 FILE=after.gro diff --git a/regtest/basic/rt66/COLVAR.reference b/regtest/basic/rt66/COLVAR.reference index de28f90eed9605e45e56c5ec36508b08138a3c80..792ebdc8ebab5287457b34f353c680acf25a8f7a 100644 --- a/regtest/basic/rt66/COLVAR.reference +++ b/regtest/basic/rt66/COLVAR.reference @@ -1,4 +1,4 @@ -#! FIELDS time t2 t3 t4 t5 t6 t7 t8 t9 t10 t12 d1 hb1 hb2 hb3 +#! FIELDS time t2 t3 t4 t5 t5b t5c t5d t6 t7 t8 t9 t10 t12 d1 d2 hb1 hb2 hb3 #! SET min_t2 -pi #! SET max_t2 pi #! SET min_t3 -pi @@ -7,6 +7,12 @@ #! SET max_t4 pi #! SET min_t5 -pi #! SET max_t5 pi +#! SET min_t5b -pi +#! SET max_t5b pi +#! SET min_t5c -pi +#! SET max_t5c pi +#! SET min_t5d -pi +#! SET max_t5d pi #! SET min_t6 -pi #! SET max_t6 pi #! SET min_t7 -pi @@ -19,23 +25,23 @@ #! SET max_t10 pi #! SET min_t12 -pi #! SET max_t12 pi - 0.000000 -1.108 3.129 1.602 -2.957 -2.755 -1.057 -0.494 -0.261 0.735 0.351 3.534 2.742 2.912 2.975 - 1.000000 -0.493 -2.980 1.545 -2.953 -2.915 -1.056 -0.468 -0.272 0.772 0.378 3.720 2.693 2.976 3.161 - 2.000000 -0.534 -3.034 1.576 -2.984 -2.753 -0.995 -0.543 -0.280 0.746 0.365 3.654 2.613 2.951 3.187 - 3.000000 -0.481 -3.026 1.275 -2.963 -2.866 -0.981 -0.432 -0.280 0.790 0.338 3.802 2.675 2.961 3.177 - 4.000000 -0.557 -3.101 1.514 -2.960 -2.702 -1.198 -0.512 -0.234 0.739 0.382 3.779 2.644 2.994 3.229 - 5.000000 -1.292 2.908 1.577 -2.976 -2.743 -0.776 -0.454 -0.302 0.749 0.363 3.636 2.740 2.876 2.899 - 6.000000 -0.560 -3.014 1.574 -2.991 -2.936 -1.025 -0.437 -0.324 0.750 0.318 3.623 2.646 3.003 3.247 - 7.000000 -0.528 -2.984 1.585 -2.975 -2.866 -1.243 -0.327 -0.290 0.751 0.370 3.625 2.999 2.899 2.717 - 8.000000 -0.525 3.045 1.585 -2.970 -2.897 -0.926 -0.489 -0.278 0.739 0.361 3.621 2.832 2.880 2.809 - 9.000000 -0.534 2.852 1.570 -2.931 -2.645 -1.026 -0.446 -0.243 0.746 0.337 3.679 2.686 2.894 3.004 - 10.000000 -0.464 3.082 1.262 -2.984 -2.705 -0.906 -0.472 -0.281 0.757 0.349 3.631 2.650 2.912 3.060 - 11.000000 -0.472 -3.110 1.582 -2.955 -2.621 -0.991 -0.522 -0.253 0.745 0.335 3.622 2.701 2.963 3.103 - 12.000000 -0.536 -3.112 1.580 -2.964 -2.933 -1.131 -0.479 -0.307 0.769 0.401 3.750 2.677 2.941 3.074 - 13.000000 -1.053 -2.735 1.523 -2.952 -2.849 -1.141 -0.478 -0.306 0.742 0.396 3.846 2.806 2.850 2.752 - 14.000000 -0.545 -2.969 1.552 -2.956 -2.835 -0.895 -0.555 -0.278 0.740 0.388 3.650 2.692 2.816 2.873 - 15.000000 -0.413 -3.003 1.578 -2.976 -2.816 -1.338 -0.373 -0.294 0.762 0.387 3.504 2.646 2.865 2.968 - 16.000000 -0.577 -3.021 1.586 -2.976 -2.911 -0.829 -0.434 -0.301 0.736 0.366 3.839 2.609 2.947 3.190 - 17.000000 -0.490 -3.033 1.573 -2.953 -2.945 -0.805 -0.396 -0.260 0.747 0.351 3.643 2.825 2.913 2.874 - 18.000000 -0.615 -3.034 1.596 -2.926 -2.861 -1.027 -0.490 -0.275 0.752 0.383 3.543 2.725 2.864 2.967 - 19.000000 -0.455 3.119 1.545 -2.941 -2.936 -0.885 -0.423 -0.281 0.742 0.395 3.747 2.730 2.830 2.828 + 0.000000 -1.108 3.129 1.602 -2.957 -2.824 -2.862 -2.620 -2.755 -1.057 -0.494 -0.261 0.735 0.351 3.534 15.655 2.742 2.912 2.975 + 1.000000 -0.493 -2.980 1.545 -2.953 -2.737 -2.786 -2.624 -2.915 -1.056 -0.468 -0.272 0.772 0.378 3.720 15.986 2.693 2.976 3.161 + 2.000000 -0.534 -3.034 1.576 -2.984 -2.886 -2.793 -2.643 -2.753 -0.995 -0.543 -0.280 0.746 0.365 3.654 15.501 2.613 2.951 3.187 + 3.000000 -0.481 -3.026 1.275 -2.963 -2.822 -2.812 -2.609 -2.866 -0.981 -0.432 -0.280 0.790 0.338 3.802 16.020 2.675 2.961 3.177 + 4.000000 -0.557 -3.101 1.514 -2.960 -2.792 -2.786 -2.609 -2.702 -1.198 -0.512 -0.234 0.739 0.382 3.779 15.780 2.644 2.994 3.229 + 5.000000 -1.292 2.908 1.577 -2.976 -2.798 -2.893 -2.612 -2.743 -0.776 -0.454 -0.302 0.749 0.363 3.636 15.274 2.740 2.876 2.899 + 6.000000 -0.560 -3.014 1.574 -2.991 -3.009 -2.771 -2.596 -2.936 -1.025 -0.437 -0.324 0.750 0.318 3.623 15.542 2.646 3.003 3.247 + 7.000000 -0.528 -2.984 1.585 -2.975 -2.843 -2.775 -2.622 -2.866 -1.243 -0.327 -0.290 0.751 0.370 3.625 15.322 2.999 2.899 2.717 + 8.000000 -0.525 3.045 1.585 -2.970 -2.846 -2.832 -2.627 -2.897 -0.926 -0.489 -0.278 0.739 0.361 3.621 15.396 2.832 2.880 2.809 + 9.000000 -0.534 2.852 1.570 -2.931 -2.832 -2.886 -2.613 -2.645 -1.026 -0.446 -0.243 0.746 0.337 3.679 15.874 2.686 2.894 3.004 + 10.000000 -0.464 3.082 1.262 -2.984 -2.783 -2.812 -2.629 -2.705 -0.906 -0.472 -0.281 0.757 0.349 3.631 16.090 2.650 2.912 3.060 + 11.000000 -0.472 -3.110 1.582 -2.955 -2.868 -2.832 -2.610 -2.621 -0.991 -0.522 -0.253 0.745 0.335 3.622 15.416 2.701 2.963 3.103 + 12.000000 -0.536 -3.112 1.580 -2.964 -2.701 -2.837 -2.638 -2.933 -1.131 -0.479 -0.307 0.769 0.401 3.750 15.742 2.677 2.941 3.074 + 13.000000 -1.053 -2.735 1.523 -2.952 -2.690 -2.918 -2.599 -2.849 -1.141 -0.478 -0.306 0.742 0.396 3.846 16.035 2.806 2.850 2.752 + 14.000000 -0.545 -2.969 1.552 -2.956 -2.877 -2.858 -2.650 -2.835 -0.895 -0.555 -0.278 0.740 0.388 3.650 15.527 2.692 2.816 2.873 + 15.000000 -0.413 -3.003 1.578 -2.976 -2.842 -2.844 -2.626 -2.816 -1.338 -0.373 -0.294 0.762 0.387 3.504 15.150 2.646 2.865 2.968 + 16.000000 -0.577 -3.021 1.586 -2.976 -2.887 -2.796 -2.628 -2.911 -0.829 -0.434 -0.301 0.736 0.366 3.839 16.092 2.609 2.947 3.190 + 17.000000 -0.490 -3.033 1.573 -2.953 -2.805 -2.825 -2.651 -2.945 -0.805 -0.396 -0.260 0.747 0.351 3.643 16.037 2.825 2.913 2.874 + 18.000000 -0.615 -3.034 1.596 -2.926 -2.773 -2.743 -2.622 -2.861 -1.027 -0.490 -0.275 0.752 0.383 3.543 15.586 2.725 2.864 2.967 + 19.000000 -0.455 3.119 1.545 -2.941 -2.678 -2.780 -2.657 -2.936 -0.885 -0.423 -0.281 0.742 0.395 3.747 16.084 2.730 2.830 2.828 diff --git a/regtest/basic/rt66/plumed.dat b/regtest/basic/rt66/plumed.dat index d2d011b10f6c0458289e521b2f82ff4ebee2f321..28629e290ac935cfce4ea7527e7c1a64175e06ac 100644 --- a/regtest/basic/rt66/plumed.dat +++ b/regtest/basic/rt66/plumed.dat @@ -4,6 +4,9 @@ t2: TORSION ATOMS=@alpha-2 t3: TORSION ATOMS=@beta-3 t4: TORSION ATOMS=@gamma-4 t5: TORSION ATOMS=@chi-5 +t5b: TORSION ATOMS=@chi-6 +t5c: TORSION ATOMS=@chi-2 +t5d: TORSION ATOMS=@chi-4 t6: TORSION ATOMS=@epsilon-6 t7: TORSION ATOMS=@zeta-7 t8: TORSION ATOMS=@v0-8 @@ -15,6 +18,9 @@ t12: TORSION ATOMS=@v4-12 c1: CENTER ATOMS=@base-4 c2: CENTER ATOMS=@base-5 d1: DISTANCE ATOMS=c1,c2 +c3: CENTER ATOMS=@base-2 +c4: CENTER ATOMS=@base-6 +d2: DISTANCE ATOMS=c3,c4 puck1: PUCKERING ATOMS=@sugar-1 puck2: PUCKERING ATOMS=@sugar-2 @@ -36,7 +42,7 @@ hb2: DISTANCE ATOMS=@N1-1,@N3-14 hb3: DISTANCE ATOMS=@O6-1,@N4-14 -PRINT ARG=t2,t3,t4,t5,t6,t7,t8,t9,t10,t12,d1,hb1,hb2,hb3 FILE=COLVAR FMT=%6.3f +PRINT ARG=t2,t3,t4,t5,t5b,t5c,t5d,t6,t7,t8,t9,t10,t12,d1,d2,hb1,hb2,hb3 FILE=COLVAR FMT=%6.3f DUMPDERIVATIVES ... ARG=puck1.amp,puck1.phs,puck1.Zx,puck1.Zy,puck2.Zx,puck2.Zy,puck3.Zx,puck3.Zy,puck4.Zx,puck4.Zy,puck5.Zx,puck5.Zy,puck6.Zx,puck6.Zy,puck7.Zx,puck7.Zy,puck8.Zx,puck8.Zy,puck9.Zx,puck9.Zy,puck10.Zx,puck10.Zy,puck11.Zx,puck11.Zy,puck12.Zx,puck12.Zy,puck13.Zx,puck13.Zy,puck14.Zx,puck14.Zy diff --git a/regtest/basic/rt66b/COLVAR.reference b/regtest/basic/rt66b/COLVAR.reference index 91c8a2e245f878c6a85deffcb5060f27815f57fd..4b824fb904dd08fd28f5fae217d173b907445d69 100644 --- a/regtest/basic/rt66b/COLVAR.reference +++ b/regtest/basic/rt66b/COLVAR.reference @@ -1,10 +1,12 @@ -#! FIELDS time t2 t3 t4 t5 t6 t7 t8 t9 t10 t12 t13 +#! FIELDS time t2 t3 t4 t4d t5 t6 t7 t8 t9 t10 t12 t13 #! SET min_t2 -pi #! SET max_t2 pi #! SET min_t3 -pi #! SET max_t3 pi #! SET min_t4 -pi #! SET max_t4 pi +#! SET min_t4d -pi +#! SET max_t4d pi #! SET min_t5 -pi #! SET max_t5 pi #! SET min_t6 -pi @@ -21,4 +23,4 @@ #! SET max_t12 pi #! SET min_t13 -pi #! SET max_t13 pi - 0.000000 -1.140 3.000 1.144 -2.773 -2.785 -1.264 0.044 -0.426 0.621 0.361 -0.867 + 0.000000 -1.140 3.000 1.144 1.436 -2.773 -2.785 -1.264 0.044 -0.426 0.621 0.361 -0.867 diff --git a/regtest/basic/rt66b/plumed.dat b/regtest/basic/rt66b/plumed.dat index c21c3ada4f47f5e12f7e1fcb865a027a65f61ef8..b3495184e013ac0e83c47fc55bd010a8541036a6 100644 --- a/regtest/basic/rt66b/plumed.dat +++ b/regtest/basic/rt66b/plumed.dat @@ -3,6 +3,7 @@ MOLINFO STRUCTURE=protrna.pdb MOLTYPE=rna t2: TORSION ATOMS=@alpha-B4 t3: TORSION ATOMS=@beta-B4 t4: TORSION ATOMS=@gamma-B3 +t4d: TORSION ATOMS=@delta-B3 t5: TORSION ATOMS=@chi-B3 t6: TORSION ATOMS=@epsilon-B3 t7: TORSION ATOMS=@zeta-B3 @@ -13,5 +14,8 @@ t11: TORSION ATOMS=@v3-B3 t12: TORSION ATOMS=@v4-B3 t13: TORSION ATOMS=@phi-2 -PRINT ARG=t2,t3,t4,t5,t6,t7,t8,t9,t10,t12,t13 FILE=COLVAR FMT=%6.3f +c: CENTER ATOMS=@back-B4 +d: CENTER ATOMS=@base-B4 + +PRINT ARG=t2,t3,t4,t4d,t5,t6,t7,t8,t9,t10,t12,t13 FILE=COLVAR FMT=%6.3f diff --git a/regtest/basic/rt75/config b/regtest/basic/rt75/config index 77a86251071317f00a4dc61e886434f37a314c16..9fee0ffd0e62a6007d6bf6967cf68535861a261c 100644 --- a/regtest/basic/rt75/config +++ b/regtest/basic/rt75/config @@ -1,3 +1,4 @@ +plumed_needs="cregex" type=driver # this is to test a different name arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc" diff --git a/regtest/basic/rt76/COLVAR.reference b/regtest/basic/rt76/COLVAR.reference new file mode 100644 index 0000000000000000000000000000000000000000..15c68b99e8d86737c9c4e3916da71b9f6d8fa4bf --- /dev/null +++ b/regtest/basic/rt76/COLVAR.reference @@ -0,0 +1,6 @@ +#! FIELDS time rmsd0 + 0.000000 1.496 + 5000000.000000 1.502 + 10000000.000000 1.503 + 15000000.000000 1.502 + 20000000.000000 1.496 diff --git a/regtest/basic/rt76/Makefile b/regtest/basic/rt76/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt76/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt76/config b/regtest/basic/rt76/config new file mode 100644 index 0000000000000000000000000000000000000000..3820798270a4f48da6f7afde7dd7f148621f8b17 --- /dev/null +++ b/regtest/basic/rt76/config @@ -0,0 +1,4 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 1000000000 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" diff --git a/regtest/basic/rt76/plumed.dat b/regtest/basic/rt76/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..24d7e780ff1ef1728646f4872a236176a4e29189 --- /dev/null +++ b/regtest/basic/rt76/plumed.dat @@ -0,0 +1,7 @@ +rmsd0: RMSD TYPE=OPTIMAL REFERENCE=test0.pdb + +PRINT ... + STRIDE=1 + ARG=* + FILE=COLVAR FMT=%6.3f +... PRINT diff --git a/regtest/basic/rt76/test0.pdb b/regtest/basic/rt76/test0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb3727de108b579ffd85bf6b03cc9c8e4181accd --- /dev/null +++ b/regtest/basic/rt76/test0.pdb @@ -0,0 +1,15 @@ +ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O +ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H +ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H +ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H +ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H +ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C +ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H +ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H +ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O +ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H +ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H +ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C +ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H +ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H +ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H diff --git a/regtest/crystallization/rt-smac/colvar2.reference b/regtest/crystallization/rt-smac/colvar2.reference new file mode 100644 index 0000000000000000000000000000000000000000..e62860edc84192c3c2251dd72be3ca1e0ba07ab5 --- /dev/null +++ b/regtest/crystallization/rt-smac/colvar2.reference @@ -0,0 +1,12 @@ +#! FIELDS time s3.morethan + 0.000000 0.1436 + 1.000000 0.1815 + 2.000000 0.1786 + 3.000000 0.3008 + 4.000000 0.1060 + 5.000000 0.2212 + 6.000000 0.2735 + 7.000000 0.2153 + 8.000000 0.2188 + 9.000000 0.1001 + 10.000000 0.2119 diff --git a/regtest/crystallization/rt-smac/plumed.dat b/regtest/crystallization/rt-smac/plumed.dat index bfab738c22eb932cc73e12ab6677e3159eacdcd6..3b4f348f227cf152760c3334a7fb14daba3e9313 100644 --- a/regtest/crystallization/rt-smac/plumed.dat +++ b/regtest/crystallization/rt-smac/plumed.dat @@ -340,3 +340,7 @@ s2: SMAC SPECIES=m3 LOWMEM KERNEL1={GAUSSIAN CENTER=0 SIGMA=0.480} KERNEL2={GAUS # s2num: SMAC DATA=m3 KERNEL1={GAUSSIAN CENTER=0 SIGMA=0.480} KERNEL2={GAUSSIAN CENTER=pi SIGMA=0.480} SWITCH={RATIONAL R_0=0.6} MORE_THAN={RATIONAL R_0=0.7} SWITCH_COORD={EXP R_0=4} NUMERICAL_DERIVATIVES DUMPDERIVATIVES ARG=s2.* FILE=deriv FMT=%8.4f + +s3: SMAC LOWMEM SPECIESA=m3 SPECIESB=m1 KERNEL1={GAUSSIAN CENTER=0 SIGMA=0.480} KERNEL2={GAUSSIAN CENTER=pi SIGMA=0.480} SWITCH={RATIONAL R_0=0.6} MORE_THAN={RATIONAL R_0=0.7} SWITCH_COORD={EXP R_0=4} + +PRINT ARG=s3.* FILE=colvar2 FMT=%8.4f diff --git a/regtest/multicolvar/rt20-mpi/colvar.reference b/regtest/multicolvar/rt20-mpi/colvar.reference index 88856bc3988e40aee3442eb980df0cbaf37a2fb6..2b9942cb0119c1e9cdde2c390b2a495e7abae387 100644 --- a/regtest/multicolvar/rt20-mpi/colvar.reference +++ b/regtest/multicolvar/rt20-mpi/colvar.reference @@ -1,6 +1,6 @@ -#! FIELDS time d1.lessthan d2.lessthan c1 - 0.000000 3.71160 3.70528 3.63725 - 0.050000 3.65204 3.64568 3.57396 - 0.100000 3.68479 3.67845 3.61408 - 0.150000 3.74173 3.73336 3.66938 - 0.200000 3.80672 3.79754 3.73794 +#! FIELDS time d1.lessthan d2.lessthan d3.lessthan c1 + 0.000000 3.71160 3.70528 0.02519 3.63725 + 0.050000 3.65204 3.64568 0.02396 3.57396 + 0.100000 3.68479 3.67845 0.02281 3.61408 + 0.150000 3.74173 3.73336 0.02213 3.66938 + 0.200000 3.80672 3.79754 0.02142 3.73794 diff --git a/regtest/multicolvar/rt20-mpi/plumed.dat b/regtest/multicolvar/rt20-mpi/plumed.dat index 6e8049463cfdb85db29a73d79ca723aec3908719..4dd819467cf20da763c529dac6fe801a38c9789f 100644 --- a/regtest/multicolvar/rt20-mpi/plumed.dat +++ b/regtest/multicolvar/rt20-mpi/plumed.dat @@ -1,10 +1,18 @@ +ce1: CENTER ATOMS=2-10 +ce2: CENTER ATOMS=20-30 +ce3: CENTER ATOMS=40-50 +ce4: CENTER ATOMS=60-70 + DISTANCES GROUPA=1 GROUPB=2-100 LESS_THAN={RATIONAL R_0=1.0} LABEL=d1 DISTANCES GROUPA=1 GROUPB=2-100 LESS_THAN={RATIONAL R_0=1.0} TOL=0.001 LABEL=d2 +DISTANCES GROUP=ce1,ce2,ce3,ce4 LESS_THAN={RATIONAL R_0=1.0} LABEL=d3 c1: ... COORDINATION GROUPA=1 GROUPB=2-100 NLIST NL_CUTOFF=2.5 NL_STRIDE=20 SWITCH={RATIONAL NN=6 MM=12 R_0=1.0} ... -PRINT ARG=d1.*,d2.*,c1 FILE=colvar FMT=%8.5f STRIDE=1 +PRINT ARG=d1.*,d2.*,d3.*,c1 FILE=colvar FMT=%8.5f STRIDE=1 COORDINATIONNUMBER SPECIES=1-5 SWITCH={RATIONAL R_0=0.5} MORE_THAN={EXP R_0=4.0} LABEL=c2 COORDINATIONNUMBER SPECIES=1-5 SWITCH={RATIONAL R_0=0.5} MORE_THAN={EXP R_0=4.0} NUMERICAL_DERIVATIVES LABEL=c2n DUMPDERIVATIVES ARG=c2.*,c2n.* FILE=derivatives FMT=%8.4f +DUMPMULTICOLVAR DATA=d1 FILE=d1.xyz +DUMPMULTICOLVAR DATA=d3 FILE=d3.xyz diff --git a/regtest/scripts/run b/regtest/scripts/run index bac32dc06831888c4e40c63c2e828e24e2d7373c..2a9c1f8a8649fb79c54cb43576516a32335d7730 100755 --- a/regtest/scripts/run +++ b/regtest/scripts/run @@ -22,7 +22,7 @@ fi rm -fr tmp mkdir tmp cd tmp -cp -f ../* . +cp -f ../* . 2>/dev/null test -f config || { echo "FAILURE: config not found" @@ -109,19 +109,15 @@ case "$type" in echo "FAILURE: in file not present" exit 1 } - echo "Run simplemd" $mpi $valgrind $plumed simplemd < in > out 2> err ;; (driver) - echo "Run driver" $mpi $valgrind $plumed driver $arg > out 2> err ;; (sum_hills) - echo "Run driver" $mpi $valgrind $plumed sum_hills $arg > out 2> err ;; (make) - echo "Run Make" $plumed info --configuration > Makefile.conf $plumed --is-installed || ln -s $($plumed info --root)/src plumed cat <($plumed info --configuration) "$($plumed info --root)/src/lib/Plumed.inc.static" ../../../scripts/exe.make > Makefile @@ -129,7 +125,6 @@ case "$type" in $mpi $valgrind ./exe $arg >> out 2>> err ;; (plumed) - echo "Run plumed" $mpi $valgrind $plumed $arg > out 2> err ;; (*) echo "unknown test type" ; exit 1 ;; @@ -139,7 +134,6 @@ if type -t plumed_regtest_after 1>/dev/null ; then plumed_regtest_after fi -echo "Done. Here is the error file:" cat err diff --git a/scripts/config.sh b/scripts/config.sh index 2f68e6b2b64fe2d7d68ec9772dad352ff1ee3221..727d3e8cad1a3a5a26581a655cc7471a165f86fc 100755 --- a/scripts/config.sh +++ b/scripts/config.sh @@ -24,6 +24,9 @@ Check if plumed as module colvar active > plumed config module colvar " +# notice that the relative path of config.txt is also +# hardcoded in a comment written in the log from src/core/PlumedMain.cpp +# if you change it here, also change it there! configfile="$(cat "$PLUMED_ROOT"/src/config/config.txt)" quiet=no diff --git a/scripts/partial_tempering.sh b/scripts/partial_tempering.sh index 15cd138efb446ca6941d0a77155f932e54f88fa5..e3dc15dcf901857a659e7de7bb3d41465c80ef59 100755 --- a/scripts/partial_tempering.sh +++ b/scripts/partial_tempering.sh @@ -56,6 +56,9 @@ EOF fi awk -v scale=$1 ' +BEGIN{ + combrule=1; +} function recname() { if($1=="[" && $3=="]") return $2; @@ -90,6 +93,8 @@ function warning(msg) } # set name of current block if(recname() ) rec=recname(); +# set defaults for nb interactions + if(rec=="defaults" && NF==5) combrule=$2; # if we are in atomtypes section, check which fields are present # use same heuristics as in src/kernel/toppush.c if(rec=="atomtypes" && NF>=4){ @@ -102,11 +107,13 @@ function warning(msg) epsilonfield=8; } else if((length($5)==1 && $5~"[a-zA-Z]")){ - if(substr($1,0,1) ~"[a-zA-Z]"){ + if(substr($2,0,1) ~"[a-zA-Z]"){ + bondtypefield=2; + epsilonfield=7; + } else { bondtypefield=1; epsilonfield=7; } - else error("in atomtypes"); } else error("in atomtypes"); if(epsilonfield!=NF) error("in atomtypes"); # NOTE: OPLS uses bond types, thus we have to save the bondtype @@ -231,15 +238,21 @@ function warning(msg) } else error("dihedrals should have at least 5 fields"); # ATOMTYPES } else if(rec=="atomtypes" && NF>=4){ + scale2=1.0; # scaling for second to last column + if(combrule==1) scale2=scale; for(i=1;i<NF;i++)printf($i" "); print $NF,comments; printf($1""suffix" "bondtype[$1]" "); - for(i=3;i<NF;i++)printf($i" "); print scale*$NF," ; scaled"; + from=3; + if(NF==6) from=2; # GROMOS does not store bondtype by default, so we should add one column + for(i=from;i<NF-1;i++)printf($i" "); print scale2*$(NF-1),scale*$NF," ; scaled"; # ATOMTYPES (PAIRS) - } else if(rec=="nonbond_params" && NF>=5){ + } else if((rec=="pairtypes" || rec=="nonbond_params") && NF>=5){ + scale2=1.0; # scaling for second to last column + if(combrule==1) scale2=scale; print $1,$2,$3,$4,$5,comments - print $1""suffix,$2,$3,$4,sqrt(scale)*$5," ; scaled"; - print $1,$2""suffix,$3,$4,sqrt(scale)*$5," ; scaled"; - print $1""suffix,$2""suffix,$3,$4,scale*$5," ; scaled"; + print $1""suffix,$2,$3,sqrt(scale2)*$4,sqrt(scale)*$5," ; scaled"; + print $1,$2""suffix,$3,sqrt(scale2)*$4,sqrt(scale)*$5," ; scaled"; + print $1""suffix,$2""suffix,$3,scale2*$4,scale*$5," ; scaled"; # ATOMS } else if(rec=="atoms" && NF>=7){ if($2~".*"suffix"$"){ diff --git a/src/.gitignore b/src/.gitignore index 668919a380d45fbf691c1a9233024ec4a1e62c5e..399e65c9ef2fbbeb2d7fafc2c666f2289a86b6d7 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -15,8 +15,6 @@ !/function !/generic !/gridtools -!/header.sh -!/release.sh !/imd !/lapack !/lib @@ -33,6 +31,9 @@ !/vatom !/vesselbase !/wrapper +!/header.sh +!/release.sh +!/astyle.sh # And just ignore these files *.xxd diff --git a/src/Makefile b/src/Makefile index 3a7e14bf2bd5ad10c3086ec0a5aa5514f3d2a05e..66b3159276b7be0fb0ab4715316582429c5c591f 100644 --- a/src/Makefile +++ b/src/Makefile @@ -1,5 +1,5 @@ -.PHONY: all clean lib install uninstall install-html +.PHONY: all clean lib install uninstall install-html astyle # by default we compile the lib directory, which in turn requests all the needeed modules all: lib @@ -49,4 +49,8 @@ help: @echo " cppcheck: check source (requires cppcheck and gawk installed)" @echo " plumedcheck: check source (requires gawk installed)" +astyle: + $(MAKE) -C ../astyle + ./astyle.sh + diff --git a/src/adjmat/AdjacencyMatrixBase.cpp b/src/adjmat/AdjacencyMatrixBase.cpp index 6e142b3fbd0db7e851e059126a86ec6caf9bc2f0..4f9844f9bc36cc7190808f7bba8836df9028fc9f 100644 --- a/src/adjmat/AdjacencyMatrixBase.cpp +++ b/src/adjmat/AdjacencyMatrixBase.cpp @@ -41,6 +41,7 @@ connect_id(0), no_third_dim_accum(true), mat(NULL) { + log<<" Bibliography "<<plumed.cite("Tribello, Giberti, Sosso, Salvalaglio and Parrinello, J. Chem. Theory Comput. 13, 1317 (2017)")<<"\n"; } void AdjacencyMatrixBase::parseConnectionDescriptions( const std::string& key, const bool& multiple, const unsigned& nrow_t ){ @@ -148,8 +149,15 @@ void AdjacencyMatrixBase::retrieveTypeDimensions( unsigned& nrows, unsigned& nco void AdjacencyMatrixBase::finishMatrixSetup( const bool& symmetric, const std::vector<AtomNumber>& all_atoms ){ std::string param; if( symmetric && ablocks[0].size()==ablocks[1].size() ) param="SYMMETRIC"; - if( !symmetric && ablocks[0].size()==ablocks[1].size() ) param="HBONDS"; - + if( !symmetric ){ + bool usehbonds=( ablocks[0].size()==ablocks[1].size() ); + if( usehbonds ){ + for(unsigned i=0;i<ablocks[0].size();++i){ + if( ablocks[0][i]!=ablocks[1][i] ){ usehbonds = false; break; } + } + if( usehbonds ) param="HBONDS"; + } + } vesselbase::VesselOptions da("","",0,param,this); Keywords keys; AdjacencyMatrixVessel::registerKeywords( keys ); diff --git a/src/adjmat/ClusterDiameter.cpp b/src/adjmat/ClusterDiameter.cpp index c8354cf8497c4c58fb377af97cd187a1ed2210a6..c1a6fa54ab2e90372b12a8ba5a57763034908767 100644 --- a/src/adjmat/ClusterDiameter.cpp +++ b/src/adjmat/ClusterDiameter.cpp @@ -26,8 +26,34 @@ /* Print out the diameter of one of the connected components +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. When analysing these matrix +we can treat them as a graph and find connected components using some clustering algorithm. This action is used in tandem with this form of analysis +to output the largest of the distances between the paris of atoms that are connected together in a particular connected component. It is important to +note that the quantity that is output by this action is not differentiable. As such it cannot be used as a collective variable in a biased simulation. + \par Examples +The following input uses PLUMED to calculate a adjacency matrix that connects a pair of atoms if they both have a coordination number that is greater +than 2.0 and if they are within 6.0 nm of each other. Depth first search clustering is used to find the connected components in this matrix. The distance +between every pair of atoms that are within the largest of the clusters found is then calculated and the largest of these distances is output to a file named +colvar. + +\verbatim +# Calculate coordination numbers +c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0} +# Select coordination numbers that are more than 2.0 +cf: MFILTER_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM +# Build a contact matrix +mat: CONTACT_MATRIX ATOMS=cf SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0} +# Find largest cluster +dfs: DFSCLUSTERING MATRIX=mat +clust1: CLUSTER_PROPERTIES CLUSTERS=dfs CLUSTER=1 +dia: CLUSTER_DIAMETER CLUSTERS=dfs CLUSTER=1 +PRINT ARG=dia FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/ClusterDistribution.cpp b/src/adjmat/ClusterDistribution.cpp index e57680b6d9ffb0faff1d369412fac9ee03d11f9d..93039bc5daf944cbc83a51f2688a785e9bd40bc1 100644 --- a/src/adjmat/ClusterDistribution.cpp +++ b/src/adjmat/ClusterDistribution.cpp @@ -28,8 +28,34 @@ /* Calculate functions of the distribution of properties in your connected components. +This collective variable was developed for looking at nucleation phenomena, where you are +interested in using studying the behavior of atoms in small aggregates or nuclei. In these sorts of +problems you might be interested in the distribution of the sizes of the clusters in your system. +A detailed description of this CV can be found in \cite tribello-clustering. + \par Examples +The input provided below calculates the local q6 Steinhardt parameter on each atom. The coordination number +that atoms with a high value for the local q6 Steinhardt parameter have with other atoms that have a high +value for the local q6 Steinhardt parameter is then computed. A contact matrix is then computed that measures +whether atoms atoms \f$i\f$ and \f$j\f$ have a high value for this coordination number and if they are within +3.6 nm of each other. The connected components of this matrix are then found using a depth first clustering +algorithm on the corresponding graph. The number of componets in this graph that contain more than 27 atoms is then computed. +As discussed in \cite tribello-clustering this input was used to analyse the formation of a polycrystal of GeTe from amorphous +GeTe. + +\verbatim +q6: Q6 SPECIES=1-32768 SWITCH={GAUSSIAN D_0=5.29 R_0=0.01 D_MAX=5.3} LOWMEM +lq6: LOCAL_Q6 SPECIES=q6 SWITCH={GAUSSIAN D_0=5.29 R_0=0.01 D_MAX=5.3} LOWMEM +flq6: MFILTER_MORE DATA=lq6 SWITCH={GAUSSIAN D_0=0.19 R_0=0.01 D_MAX=0.2} +cc: COORDINATIONNUMBER SPECIES=flq6 SWITCH={GAUSSIAN D_0=3.59 R_0=0.01 D_MAX=3.6} +fcc: MFILTER_MORE DATA=cc SWITCH={GAUSSIAN D_0=5.99 R_0=0.01 D_MAX=6.0} +mat: CONTACT_MATRIX ATOMS=fcc SWITCH={GAUSSIAN D_0=3.59 R_0=0.01 D_MAX=3.6} +dfs: DFSCLUSTERING MATRIX=mat +nclust: CLUSTER_DISTRIBUTION CLUSTERS=dfs TRANSFORM={GAUSSIAN D_0=5.99 R_0=0.01 D_MAX=6.0} MORE_THAN={GAUSSIAN D_0=26.99 R_0=0.01 D_MAX=27} +PRINT ARG=nclust.* FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/ClusterProperties.cpp b/src/adjmat/ClusterProperties.cpp index 4b39c216bb2c512fc7047e221a2a57ac9580a86f..cd3528b4420366cdafc646f8254574970208ee5d 100644 --- a/src/adjmat/ClusterProperties.cpp +++ b/src/adjmat/ClusterProperties.cpp @@ -31,10 +31,25 @@ This collective variable was developed for looking at nucleation phenomena, wher interested in using studying the behavior of atoms in small aggregates or nuclei. In these sorts of problems you might be interested in the degree the atoms in a nucleus have adopted their crystalline structure or (in the case of heterogenous nucleation of a solute from a solvent) you might be -interested in how many atoms are present in the largest cluster. +interested in how many atoms are present in the largest cluster \cite tribello-clustering. \par Examples +The input below calculates the coordination numbers of atoms 1-100 and then computes the an adjacency +matrix whose elements measures whether atoms \f$i\f$ and \f$j\f$ are within 0.55 nm of each other. The action +labelled dfs then treats the elements of this matrix as zero or ones and thus thinks of the matrix as defining +a graph. This dfs action then finds the largest connected component in this graph. The sum of the coordination +numbers for the atoms in this largest connected component are then computed and this quantity is output to a colvar +file. The way this input can be used is described in detail in \cite tribello-clustering. + +\verbatim +lq: COORDINATIONNUMBER SPECIES=1-100 SWITCH={CUBIC D_0=0.45 D_MAX=0.55} LOWMEM +cm: CONTACT_MATRIX ATOMS=lq SWITCH={CUBIC D_0=0.45 D_MAX=0.55} +dfs: DFSCLUSTERING MATRIX=cm +clust1: CLUSTER_PROPERTIES CLUSTERS=dfs CLUSTER=1 SUM +PRINT ARG=clust1.* FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/ClusterSize.cpp b/src/adjmat/ClusterSize.cpp index cd8e606ec2653398252f417ae32c3f1a045f07c0..e24505062be0d2853c3997d4807d1af777e47216 100644 --- a/src/adjmat/ClusterSize.cpp +++ b/src/adjmat/ClusterSize.cpp @@ -26,8 +26,33 @@ /* Gives the number of atoms in the connected component +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. When analysing these matrix +we can treat them as a graph and find connected components using some clustering algorithm. This action is used in tandem with this form of analysis +to output the number of atoms that are connected together in a particular connected component. It is important to note that the quantity that is +output by this action is not differentiable. As such it cannot be used as a collective variable in a biased simulation. + \par Examples +The following input uses PLUMED to calculate a adjacency matrix that connects a pair of atoms if they both have a coordination number that is greater +than 2.0 and if they are within 6.0 nm of each other. Depth first search clustering is used to find the connected components in this matrix and then +the number of atoms in the largest cluster is found. This quantity is then output to a file called colvar + +\verbatim +# Calculate coordination numbers +c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0} +# Select coordination numbers that are more than 2.0 +cf: MFILTER_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM +# Build a contact matrix +mat: CONTACT_MATRIX ATOMS=cf SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0} +# Find largest cluster +dfs: DFSCLUSTERING MATRIX=mat +clust1: CLUSTER_PROPERTIES CLUSTERS=dfs CLUSTER=1 +nat: CLUSTER_NATOMS CLUSTERS=dfs CLUSTER=1 +PRINT ARG=nat FILE=COLVAR +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/ClusterWithSurface.cpp b/src/adjmat/ClusterWithSurface.cpp index 881665f563837464a0aebc5483b8cbad9086918e..21c2e3a5cdfae5acf31c27c2b1ab6a0dada7226f 100644 --- a/src/adjmat/ClusterWithSurface.cpp +++ b/src/adjmat/ClusterWithSurface.cpp @@ -26,11 +26,35 @@ //+PLUMEDOC MATRIXF CLUSTER_WITHSURFACE /* -Find the various connected components in an adjacency matrix and then output average -properties of the atoms in those connected components. +Take a connected component that was found using a clustering algorithm and create a new cluster that contains those atoms that are in the cluster together with those atoms that are within a certain cutoff of the cluster. + +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. When analysing these matrix +we can treat them as a graph and find connected components using some clustering algorithm. This action is used in tandem with this form of analysis +and takes one of the connected components that was found during this analysis and creates a new cluster that includes all the atoms within the +connected component that was found together that were within a certain cutoff distance of the atoms in the connected component. This form of analysis +has been used sucessfully in the forward flux sampling simulations described in this paper \cite gab-ice-kaolinite \par Examples +The following input uses PLUMED to calculate a adjacency matrix that connects a pair of atoms if they both have a coordination number that is less +than 13.5 and if they are within 0.38 nm of each other. Depth first search clustering is used to find the connected components in this matrix. The +number of atoms with indices that are between 1 and 1996 and that are either in the second largest cluster or that are within within 0.3 nm of one of the +atoms within the the second largest cluster are then counted and this number of atoms is output to a file called size. In addition the indices of the atoms +that were counted are output to a file called dfs2.dat. + +\verbatim +c1: COORDINATIONNUMBER SPECIES=1-1996 SWITCH={CUBIC D_0=0.34 D_MAX=0.38} +cf: MFILTER_LESS DATA=c1 SWITCH={CUBIC D_0=13 D_MAX=13.5} +mat: CONTACT_MATRIX ATOMS=cf SWITCH={CUBIC D_0=0.34 D_MAX=0.38} +dfs: DFSCLUSTERING MATRIX=mat +clust2a: CLUSTER_WITHSURFACE CLUSTERS=dfs RCUT_SURF=0.3 +size2a: CLUSTER_NATOMS CLUSTERS=clust2a CLUSTER=2 +PRINT ARG=size2a FILE=size FMT=%8.4f +OUTPUT_CLUSTER CLUSTERS=clust2a CLUSTER=2 FILE=dfs2.dat +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/ContactAlignedMatrix.cpp b/src/adjmat/ContactAlignedMatrix.cpp index 5f9e2f2c6f807198df897b6589206c8813ee8ae1..e1343f5a35b83c5863f22e23569dba3f6482209b 100644 --- a/src/adjmat/ContactAlignedMatrix.cpp +++ b/src/adjmat/ContactAlignedMatrix.cpp @@ -27,8 +27,43 @@ /* Adjacency matrix in which two molecule are adjacent if they are within a certain cutoff and if they have the same orientation. +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. These matrices can then be further +analysed using a number of other algorithms as is detailed in \cite tribello-clustering. + +For this action the elements of the adjacency matrix are calculated using: + +\f[ +a_{ij} = \sigma_1( |\mathbf{r}_{ij}| ) \sigma_2( \mathbf{v}_i . \mathbf{v}_j ) +\f] + +This form of adjacency matrix can only be used if the input species are objects that lie at a point in space and that have an orientation, \f$\mathbf{v}\f$. +These orientations might represent the +orientation of a molecule, which could be calculated using \ref MOLECULES or \ref PLANES, or it might be the complex vectors calculated using the +Steinhardt parameters \ref Q3, \ref Q4 or \ref Q6. In the expression above \f$\mathbf{r}_{ij}\f$ is the vector connecting the points in space +where objects \f$i\f$ and \f$j\f$ find themselves and \f$\sigma_1\f$ is a \ref switchingfunction that acts upon the magnitude of this vector. +\f$\sigma_2\f$ is a second \ref switchingfunction that acts on the dot product of the directors of the vectors that define the orientations of +objects \f$i\f$ and \f$j\f$. + \par Examples +The example input below is necessarily but gives you an idea of what can be achieved using this action. +The orientations and positions of four molecules are defined using the \ref MOLECULES action as the position of the +centeres of mass of the two atoms specified and the direction of the vector connecting the two atoms that were specified. +A \f$4 \times 4\f$ matrix is then computed using the formula above. The \f$ij\f$-element of this matrix tells us whether +or not atoms \f$i\f$ and \f$j\f$ are within 0.1 nm of each other and whether or not the dot-product of their orientation vectors +is greater than 0.5. The sum of the rows of this matrix are then computed. The sums of the \f$i\f$th row of this matrix tells us how +many of the molecules that are within the first coordination sphere of molecule \f$i\f$ have an orientation that is similar to that of +molecule \f$i\f$. We thus calculate the number of these "coordination numbers" that are greater than 1.0 and output this quantity to a file. + +\verbatim +m1: MOLECULES MOL1=1,2 MOL2=3,4 MOL3=5,6 MOL4=7,8 +mat: ALIGNED_MATRIX ATOMS=m1 SWITCH={RATIONAL R_0=0.1} ORIENTATION_SWITCH={RATIONAL R_0=0.1 D_MAX=0.5} +rr: ROWSUMS MATRIX=mat MORE_THAN={RATIONAL D_0=1.0 R_0=0.1} +PRINT ARG=rr.* FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/ContactMatrix.cpp b/src/adjmat/ContactMatrix.cpp index bf8ebaedc757b30ad4d656c494ab9d6e67f75d56..78c16ae2d54264b98e1ec0df5238286ad822e4d2 100644 --- a/src/adjmat/ContactMatrix.cpp +++ b/src/adjmat/ContactMatrix.cpp @@ -29,8 +29,31 @@ /* Adjacency matrix in which two atoms are adjacent if they are within a certain cutoff. +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. These matrices can then be further +analysed using a number of other algorithms as is detailed in \cite tribello-clustering. + +For this action the elements of the contact matrix are calculated using: + +\f[ + a_{ij} = \sigma( |\mathbf{r}_{ij}| ) +\f] + +where \f$|\mathbf{r}_{ij}|\f$ is the magnitude of the vector connecting atoms \f$i\f$ and \f$j\f$ and where \f$\sigma\f$ is a \ref switchingfunction. + \par Examples +The input shown below calculates a \f$6 \times 6\f$ matrix whose elements are equal to one if atom \f$i\f$ and atom \f$j\f$ are within 0.3 nm +of each other and which is zero otherwise. The columns in this matrix are then summed so as to give the coordination number for each atom. +The final quantity output in the colvar file is thus the average coordination number. + +\verbatim +aa: CONTACT_MATRIX ATOMS=1-6 SWITCH={EXP D_0=0.2 R_0=0.1 D_MAX=0.66} +COLUMNSUMS MATRIX=mat MEAN LABEL=csums +PRINT ARG=csums.* FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/DFSClustering.cpp b/src/adjmat/DFSClustering.cpp index 7496b646219e1eb9d177e24878efbe5f2e206d4f..596641849f6fc0789fb92a67b6063dbdd1ccd699 100644 --- a/src/adjmat/DFSClustering.cpp +++ b/src/adjmat/DFSClustering.cpp @@ -31,10 +31,36 @@ //+PLUMEDOC MATRIXF DFSCLUSTERING /* -Find the connected components of the matrix using the DFS clustering algorithm. +Find the connected components of the matrix using the depth first search clustering algorithm. + +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. As detailed in \cite tribello-clustering +these matrices provide a representation of a graph and can thus can be analysed using tools from graph theory. This particular action performs +a depth first search clustering to find the connected components of this graph. You can read more about depth first search here: + +https://en.wikipedia.org/wiki/Depth-first_search + +This action is useful if you are looking at a phenomenon such as nucleation where the aim is to detect the sizes of the crystalline nuclei that have formed +in your simulation cell. \par Examples +The input below calculates the coordination numbers of atoms 1-100 and then computes the an adjacency +matrix whose elements measures whether atoms \f$i\f$ and \f$j\f$ are within 0.55 nm of each other. The action +labelled dfs then treats the elements of this matrix as zero or ones and thus thinks of the matrix as defining +a graph. This dfs action then finds the largest connected component in this graph. The sum of the coordination +numbers for the atoms in this largest connected component are then computed and this quantity is output to a colvar +file. The way this input can be used is described in detail in \cite tribello-clustering. + +\verbatim +lq: COORDINATIONNUMBER SPECIES=1-100 SWITCH={CUBIC D_0=0.45 D_MAX=0.55} LOWMEM +cm: CONTACT_MATRIX ATOMS=lq SWITCH={CUBIC D_0=0.45 D_MAX=0.55} +dfs: DFSCLUSTERING MATRIX=cm +clust1: CLUSTER_PROPERTIES CLUSTERS=dfs CLUSTER=1 SUM +PRINT ARG=clust1.* FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/HbondMatrix.cpp b/src/adjmat/HbondMatrix.cpp index d7c874836e5f6ad9417dbcf632e7709ce3aad5fb..82271fcd4917d5dfca6cca3968421f51d2644ee7 100644 --- a/src/adjmat/HbondMatrix.cpp +++ b/src/adjmat/HbondMatrix.cpp @@ -31,9 +31,49 @@ /* Adjacency matrix in which two atoms are adjacent if there is a hydrogen bond between them. +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. These matrices can then be further +analysed using a number of other algorithms as is detailed in \cite tribello-clustering. + +For this action the elements of the adjacency matrix are calculated using: + +\f[ +a_{ij} = \sigma_{oo}( |\mathbf{r}_{ij}| ) \sum_{k=1}^N \sigma_{oh}( |\mathbf{r}_{ik}| ) \sigma_{\theta}( \theta_{kij} ) +\f] + +This expression was derived by thinking about how to detect if there is a hydrogen bond between atoms \f$i\f$ and \f$j\f$. The notion is that +if the hydrogen bond is present atoms \f$i\f$ and \f$j\f$ should be within a certain cutoff distance. In addition, there should be a hydrogen +within a certain cutoff distance of atom \f$i\f$ and this hydrogen should lie on or close to the vector connecting atoms \f$i\f$ and \f$j\f$. +As such \f$\sigma_{oo}( |\mathbf{r}_{ij}| )\f$ is a \ref switchingfunction that acts on the modulus of the vector connecting atom \f$i\f$ to atom +\f$j\f$. The sum over \f$k\f$ then runs over all the hydrogen atoms that are specified using using HYDROGEN keyword. \f$\sigma_{oh}( |\mathbf{r}_{ik}| )\f$ +is a \ref switchingfunction that acts on the modulus of the vector connecting atom \f$i\f$ to atom \f$k\f$ and \f$\sigma_{\theta}( \theta_{kij} )\f$ +is a \ref switchingfunction that acts on the angle between the vector connecting atoms \f$i\f$ and \f$j\f$ and the vector connecting atoms \f$i\f$ and +\f$k\f$. + +It is important to note that hydrogen bonds, unlike regular bonds, are asymetric. In other words, the hydrogen atom does not sit at the +mid point between the two other atoms in this three-center bond. As a result of this adjacency matrices calculated using \ref HBOND_MATRIX are not +symmetric like those calculated by \ref CONTACT_MATRIX. One consequence of this fact is that the quantities found by performing \ref ROWSUMS and +\ref COLUMNSUMS on a square \ref HBOND_MATRIX are not the same as they would be if you performed \ref ROWSUMS and +\ref COLUMNSUMS on a square \ref CONTACT_MATRIX. \par Examples +The following input can be used to analyse the number of hydrogen bonds each of the oxygen atoms in a box of water participates in. Each +water molecule can participate in a hydrogen bond in one of two ways. It can either donate its hydrogens to the neighbouring oxygen or +it can accept a bond between the hydrogen of a neighboring water molecule and its own oxygen. The input below allows you to output information +on the number of hydrogen bonds each of the water molecules donates and accepts. This information is output in two xyz files which each contain +five columns of data. The first four of these columns are a label for the atom and the x, y and z position of the oxygen. The last column is then +the number of accepted/donated hydrogen bonds. + +\verbatim +mat: HBOND_MATRIX ATOMS=1-192:3 HYDROGENS=2-192:3,3-192:3 SWITCH={RATIONAL R_0=3.20} HSWITCH={RATIONAL R_0=2.30} ASWITCH={RATIONAL R_0=0.167pi} SUM +rsums: ROWSUMS MATRIX=mat MEAN +csums: COLUMNSUMS MATRIX=mat MEAN +DUMPMULTICOLVAR DATA=rsums FILE=donors.xyz +DUMPMULTICOLVAR DATA=csums FILE=acceptors.x +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/MatrixColumnSums.cpp b/src/adjmat/MatrixColumnSums.cpp index df2fdb0a0cc2524aaa553feb5b62440a1c3ec102..626a932b39f45b4ece17e6d674787e324fa7cdb2 100644 --- a/src/adjmat/MatrixColumnSums.cpp +++ b/src/adjmat/MatrixColumnSums.cpp @@ -31,8 +31,34 @@ /* Sum the columns of a contact matrix +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. This action allows you to calculate +the sum of the columns in this adjacency matrix and to then calculate further functions of these quantities. + \par Examples +The first instruction in the following input file tells PLUMED to compute a \f$10 \times 10\f$ matrix in which the \f$ij\f$-element +tells you whether atoms \f$i\f$ and \f$j\f$ are within 1.0 nm of each other. The numbers in each of this rows are then added together +and the average value is computed. As such the following input provides an alternative method for calculating the coordination numbers +of atoms 1 to 10. + +\verbatim +mat: CONTACT_MATRIX ATOMS=1-10 SWITCH={RATIONAL R_0=1.0} +rsums: COLUMNSUMS MATRIX=mat MEAN +PRINT ARG=rsums.* FILE=colvar +\endverbatim + +The following input demonstrates another way that an average coordination number can be computed. This input calculates the number of atoms +with indices between 1 and 5 that are within the first coordination spheres of each of the atoms within indices between 6 and 15. The average +coordination number is then calculated from these fifteen coordination numbers and this quantity is output to a file. + +\verbatim +mat2: CONTACT_MATRIX ATOMSA=1-5 ATOMSB=6-15 SWITCH={RATIONAL R_0=1.0} +rsums: COLUMNSUMS MATRIX=mat2 MEAN +PRINT ARG=rsums.* FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/MatrixRowSums.cpp b/src/adjmat/MatrixRowSums.cpp index 38bbf05eef20c9a26aada742a4af6c3f01f8babd..1b7da9cf098dc1405b57b33abf6a8cb0fa0c9922 100644 --- a/src/adjmat/MatrixRowSums.cpp +++ b/src/adjmat/MatrixRowSums.cpp @@ -29,10 +29,36 @@ //+PLUMEDOC MATRIXF ROWSUMS /* -Sum the rows of a contact matrix +Sum the rows of a adjacency matrix. + +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. This action allows you to calculate +the sum of the rows in this adjacency matrix and to then calculate further functions of these quantities. \par Examples +The first instruction in the following input file tells PLUMED to compute a \f$10 \times 10\f$ matrix in which the \f$ij\f$-element +tells you whether atoms \f$i\f$ and \f$j\f$ are within 1.0 nm of each other. The numbers in each of this rows are then added together +and the average value is computed. As such the following input provides an alternative method for calculating the coordination numbers +of atoms 1 to 10. + +\verbatim +mat: CONTACT_MATRIX ATOMS=1-10 SWITCH={RATIONAL R_0=1.0} +rsums: ROWSUMS MATRIX=mat MEAN +PRINT ARG=rsums.* FILE=colvar +\endverbatim + +The following input demonstrates another way that an average coordination number can be computed. This input calculates the number of atoms +with indices between 6 and 15 that are within the first coordination spheres of each of the atoms within indices between 1 and 5. The average +coordination number is then calculated from these five coordination numbers and this quantity is output to a file. + +\verbatim +mat2: CONTACT_MATRIX ATOMSA=1-5 ATOMSB=6-15 SWITCH={RATIONAL R_0=1.0} +rsums: ROWSUMS MATRIX=mat2 MEAN +PRINT ARG=rsums.* FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/adjmat/SMACMatrix.cpp b/src/adjmat/SMACMatrix.cpp index 55e8fa854773ea611e57776b49d9245fbd03a7ba..269be8043e071188f8c63f6cc708ba59a2642a49 100644 --- a/src/adjmat/SMACMatrix.cpp +++ b/src/adjmat/SMACMatrix.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2016 The plumed team + Copyright (c) 2016,2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -46,7 +46,7 @@ are with a certain distance of each other and when the molecules are aligned in In the following example an adjacency matrix is constructed in which the \f$(i,j)\f$ element is equal to one if molecules \f$i\f$ and \f$j\f$ are within 6 angstroms of each other and if the torsional angle between the orientations -of these molecules is close to 0 or \pi. The various connected components of this matrix are determined using the +of these molecules is close to 0 or \f$\pi\f$. The various connected components of this matrix are determined using the \ref DFSCLUSTERING algorithm and then the size of the largest cluster of connectes molecules is output to a colvar file \verbatim diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp index a2c9c7e23f92c252548883e700d54879106f4a29..cee0a87e34f3e09464c335478f69dbd4e3f4afea 100644 --- a/src/analysis/Histogram.cpp +++ b/src/analysis/Histogram.cpp @@ -298,7 +298,7 @@ void Histogram::prepareForAveraging(){ lockContributors(); } else { // This is used when we are not doing kernel density evaluation - mygrid->setGridElement( neighbors[0], 0, mygrid->getGridElement( neighbors[0], 0 ) + cweight ); + mygrid->addToGridElement( neighbors[0], 0, cweight ); } } } diff --git a/src/analysis/PCA.cpp b/src/analysis/PCA.cpp index d2d690fcdb719b044c42ec484c143df336eb3c83..d338b5b8a9cfcb2b64b440060bfd06fe629186bf 100644 --- a/src/analysis/PCA.cpp +++ b/src/analysis/PCA.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2016 The plumed team + Copyright (c) 2016,2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -73,7 +73,7 @@ elements of the covariance matrix from the input vectors. In this calculation t Trajectory frames will be collected every five steps and the PCA calculation is performed every 1000 steps. Consequently, if you run a 2000 step simulation the PCA analysis will be performed twice. The REWEIGHT_BIAS keyword in this input tells PLUMED that rather that ascribing a weight of one to each of the frames when calculating averages and covariances a reweighting should be performed based and each frames' weight in these calculations should be determined based on -the current value of the instantaneous bias (see \ref reweighting). +the current value of the instantaneous bias (see \ref REWEIGHT_BIAS). \verbatim d1: DISTANCE ATOMS=1,2 diff --git a/src/astyle.sh b/src/astyle.sh new file mode 100755 index 0000000000000000000000000000000000000000..7c0e30383fc5b3497e2825cff0e494a01d1b43c2 --- /dev/null +++ b/src/astyle.sh @@ -0,0 +1,47 @@ +#! /bin/bash + +DIRS=$1 + +# keep only dirname +DIRS=${DIRS##*/} +echo "$DIRS" + +test -z "$DIRS" && DIRS=* + +for dir in $DIRS +do +test -d "$dir" || continue + +test "$dir" = lapack && continue +test "$dir" = blas && continue +test "$dir" = molfile && continue + +cd $dir + + +for file in *.c *.cpp *.h *.inc.in +do + +test -f "$file" || continue + +echo -n "astyle $file" + +../../astyle/astyle --options=../../.astyle.options < $file > $file.tmp && { +if cmp -s $file $file.tmp ; then + echo +else + cp $file.tmp $file + echo " +++ PATCHED" + git add $file +fi +} + +rm $file.tmp + +done + +cd - + +done + + diff --git a/src/bias/Bias.h b/src/bias/Bias.h index b0f6074c9ff7867df2c51dfe09c3499293777c07..551372dec81b883343280737a7f84353aba005d5 100644 --- a/src/bias/Bias.h +++ b/src/bias/Bias.h @@ -47,8 +47,6 @@ class Bias : /// the pointer to the bias component Value *valueBias; protected: -/// set the forces to zero - void resetOutputForces(); /// set the force from the bias on argument i, this automatically set the partial derivative of the bias with respect to i to -f void setOutputForce(int i,double f); /// set the value of the bias @@ -71,11 +69,6 @@ void Bias::setBias(double bias){ valueBias->set(bias); } -inline -void Bias::resetOutputForces(){ - for(unsigned i=0;i<outputForces.size();++i) outputForces[i]=0.0; -} - inline unsigned Bias::getNumberOfDerivatives(){ return getNumberOfArguments(); diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp index bfa9b8205cddd964d77c76f9ade543a30aaa8c11..20a7cf41ac9e1ec08a56b5a0e81cc5b88024fe4b 100644 --- a/src/bias/MetaD.cpp +++ b/src/bias/MetaD.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2016 The plumed team + Copyright (c) 2011-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -228,7 +228,8 @@ METAD ... where WALKERS_N is the total number of walkers, WALKERS_ID is the id of the present walker (starting from 0 ) and the WALKERS_DIR is the directory where all the walkers are located. WALKERS_RSTRIDE is the number of step between -one update and the other. +one update and the other. Since version 2.2.5, hills files are automatically +flushed every WALKERS_RSTRIDE steps. \par The c(t) reweighting factor can be calculated on the fly using the equations @@ -1363,6 +1364,12 @@ void MetaD::update(){ } } +// this should be outside of the if block in case +// mw_rstride_ is not a multiple of stride_ + if(mw_n_>1 && getStep()%mw_rstride_==0){ + hillsOfile_.flush(); + } + double vbias1=getBiasAndDerivatives(cv); work_+=vbias1-vbias; diff --git a/src/bias/MovingRestraint.cpp b/src/bias/MovingRestraint.cpp index 5de07d1078f0bed00a351c7adf1471b855d4382a..02c08fb4e9e4124501278582ac3d3ba0d5ef9182 100644 --- a/src/bias/MovingRestraint.cpp +++ b/src/bias/MovingRestraint.cpp @@ -230,7 +230,11 @@ void MovingRestraint::calculate(){ double c2=(now-step[i-1])/double(step[i]-step[i-1]); double c1=1.0-c2; for(unsigned j=0;j<narg;j++) kk[j]=(c1*kappa[i-1][j]+c2*kappa[i][j]); - for(unsigned j=0;j<narg;j++) aa[j]=(c1*at[i-1][j]+c2*at[i][j]); + for(unsigned j=0;j<narg;j++) { + const double a1=at[i-1][j]; + const double a2=at[i][j]; + aa[j]=(c1*a1+c2*(a1+difference(j,a1,a2))); + } } tot_work=0.0; for(unsigned i=0;i<narg;++i){ diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp index 354b92318283a2688af5b5823282745b019d15e9..b86fd97e90b0218a1d4c03795e3eb2e8edd3ea75 100644 --- a/src/bias/PBMetaD.cpp +++ b/src/bias/PBMetaD.cpp @@ -235,7 +235,7 @@ void PBMetaD::registerKeywords(Keywords& keys){ keys.use("ARG"); keys.add("compulsory","SIGMA","the widths of the Gaussian hills"); keys.add("compulsory","PACE","the frequency for hill addition, one for all biases"); - keys.add("compulsory","FILE","files in which the lists of added hills are stored"); + keys.add("optional","FILE","files in which the lists of added hills are stored"); keys.add("optional","HEIGHT","the height of the Gaussian hills, one for all biases. Compulsory unless TAU, TEMP and BIASFACTOR are given"); keys.add("optional","FMT","specify format for HILLS files (useful for decrease the number of digits in regtests)"); keys.add("optional","BIASFACTOR","use well tempered metadynamics with this biasfactor, one for all biases. Please note you must also specify temp"); @@ -292,7 +292,12 @@ multiple_w(false), isFirstStep(true) vector<string> hillsfname; parseVector("FILE",hillsfname); - if( hillsfname.size()!=getNumberOfArguments() ) error("number of FILE arguments does not match number of HILLS files"); + if(hillsfname.size()==0) { + for(unsigned i=0;i<getNumberOfArguments();i++) hillsfname.push_back("HILLS."+getPntrToArgument(i)->getName()); + } + if( hillsfname.size()!=getNumberOfArguments() ) { + error("number of FILE arguments does not match number of HILLS files"); + } parse("BIASFACTOR",biasf_); if( biasf_<1.0 ) error("well tempered bias factor is nonsensical"); diff --git a/src/bias/ReweightTemperature.cpp b/src/bias/ReweightTemperature.cpp index 45f1c6f2b9b9c7748cde85fd8241a0537285028d..f11cf54d44085cf53fae1025011b56ac8cdb6899 100644 --- a/src/bias/ReweightTemperature.cpp +++ b/src/bias/ReweightTemperature.cpp @@ -43,6 +43,18 @@ that computes ensemble averages. For example this action can be used in tandem \par Examples +The following input can be used to postprocess a molecular dynamics trajectory calculated at a temperature of 500 K. +The \ref HISTOGRAM as a function of the distance between atoms 1 and 2 that would have been obtained if the simulation +had been run at the lower temperature of 300 K is estimated using the data from the higher temperature trajectory and output +to a file. + +\verbatim +x: DISTANCE ATOMS=1,2 +aa: REWEIGHT_TEMP TEMP=500 REWEIGHT_TEMP=300 +hB: HISTOGRAM ARG=x GRID_MIN=0.0 GRID_MAX=3.0 GRID_BIN=100 BANDWIDTH=0.1 LOGWEIGHTS=aa +DUMPGRID GRID=hB FILE=histoB +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/cltools/Driver.cpp b/src/cltools/Driver.cpp index 2a2b0c27c5b99ff84cec239cacfd82e269ab4781..97a649ab86bdeb7c47593c75b40b4ff52c9e46e8 100644 --- a/src/cltools/Driver.cpp +++ b/src/cltools/Driver.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2012-2016 The plumed team + Copyright (c) 2012-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -77,6 +77,8 @@ plumed driver-float --plumed plumed.dat --ixyz trajectory.xyz See also examples in \ref driver */ +//+ENDPLUMEDOC +// //+PLUMEDOC TOOLS driver @@ -187,7 +189,7 @@ public: static void registerKeywords( Keywords& keys ); explicit Driver(const CLToolOptions& co ); int main(FILE* in,FILE*out,Communicator& pc); - void evaluateNumericalDerivatives( const int& step, Plumed& p, const std::vector<real>& coordinates, + void evaluateNumericalDerivatives( const long int& step, Plumed& p, const std::vector<real>& coordinates, const std::vector<real>& masses, const std::vector<real>& charges, std::vector<real>& cell, const double& base, std::vector<real>& numder ); string description()const; @@ -453,7 +455,7 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc){ int rr=sizeof(real); p.cmd("setRealPrecision",&rr); int checknatoms=-1; - int step=0; + long int step=0; if(Communicator::initialized()){ if(multi){ if(intracomm.Get_rank()==0) p.cmd("GREX setMPIIntercomm",&intercomm.Get_comm()); @@ -809,7 +811,7 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc){ } - p.cmd("setStep",&step); + p.cmd("setStepLong",&step); p.cmd("setStopFlag",&plumedStopCondition); if(debug_dd){ @@ -832,7 +834,7 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc){ p.cmd("setBox",&cell[0]); p.cmd("setVirial",&virial[0]); }else{ - p.cmd("setStep",&step); + p.cmd("setStepLong",&step); p.cmd("setStopFlag",&plumedStopCondition); } p.cmd("calc"); @@ -931,7 +933,7 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc){ } template<typename real> -void Driver<real>::evaluateNumericalDerivatives( const int& step, Plumed& p, const std::vector<real>& coordinates, +void Driver<real>::evaluateNumericalDerivatives( const long int& step, Plumed& p, const std::vector<real>& coordinates, const std::vector<real>& masses, const std::vector<real>& charges, std::vector<real>& cell, const double& base, std::vector<real>& numder ){ @@ -945,7 +947,7 @@ void Driver<real>::evaluateNumericalDerivatives( const int& step, Plumed& p, con for(int i=0;i<natoms;++i){ for(unsigned j=0;j<3;++j){ pos[i][j]=pos[i][j]+delta; - p.cmd("setStep",&step); + p.cmd("setStepLong",&step); p.cmd("setPositions",&pos[0][0]); p.cmd("setForces",&fake_forces[0]); p.cmd("setMasses",&masses[0]); @@ -969,7 +971,7 @@ void Driver<real>::evaluateNumericalDerivatives( const int& step, Plumed& p, con for(int j=0;j<natoms;++j) pos[j]=pbc.realToScaled( pos[j] ); cell[3*i+k]=box(i,k)=box(i,k)+delta; pbc.setBox(box); for(int j=0;j<natoms;j++) pos[j]=pbc.scaledToReal( pos[j] ); - p.cmd("setStep",&step); + p.cmd("setStepLong",&step); p.cmd("setPositions",&pos[0][0]); p.cmd("setForces",&fake_forces[0]); p.cmd("setMasses",&masses[0]); diff --git a/src/colvar/CS2Backbone.cpp b/src/colvar/CS2Backbone.cpp index 9c433ef2a97fcb1fcb10361bb58060820a63c9b0..617a5d621a9ae9285616afe9ce6f5a37260d4e27 100644 --- a/src/colvar/CS2Backbone.cpp +++ b/src/colvar/CS2Backbone.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2013-2016 The plumed team + Copyright (c) 2013-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -61,7 +61,11 @@ shift as in \cite Camilloni:2012je \cite Camilloni:2013hs (see \ref STATS and \ref ENSEMBLE). CamShift calculation is relatively heavy because it often uses a large number of atoms, in order -to make it faster it is currently parallelised with \ref OpenMP. +to make it faster it is currently parallelised with \ref Openmp. + +As a general rule, when using \ref CS2BACKBONE or other experimental restraints it is better to +increase the accuracy of the constraint algorithm due to the increased strain on the bonded structure. +In the case of GROMACS it is safer to use lincs-iter=2 and lincs-order=6. In general the system for which chemical shifts are calculated must be completly included in ATOMS and a TEMPLATE pdb file for the same atoms should be provided as well in the folder DATA. @@ -110,7 +114,7 @@ Additional material and examples can be also found in the tutorial \ref belfast- \par Examples In this first example the chemical shifts are used to calculate a scoring function to be used -in NMR driven Metadynamics \cite Granata:2013dk: +in NMR driven Metadynamics \cite Granata:2013dk : \verbatim whole: GROUP ATOMS=2612-2514:-1,961-1:-1,2466-962:-1,2513-2467:-1 @@ -441,8 +445,13 @@ class CS2Backbone : public Colvar { Vector position; // center of ring coordinates Vector normVect; // ring plane normal vector Vector n1, n2; // two atom plane normal vectors used to compute ring plane normal + Vector g[6]; // vector of the vectors used to calculate n1,n2 double lengthN2; // square of length of normVect double lengthNV; // length of normVect + RingInfo(): + rtype(0),numAtoms(0), + lengthN2(NAN),lengthNV(NAN) + {for(unsigned i=0;i<6;i++) atom[i]=0;} }; enum aa_t {ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL, UNK}; @@ -990,35 +999,36 @@ void CS2Backbone::calculate() ff[0] += fact*(gradUQ - gradVQ); const double fU = fUU/nL; - const double OneOverN = 1./((double) ringInfo[i].numAtoms); + double OneOverN = 1./6.; + if(ringInfo[i].numAtoms==5) OneOverN=1./3.; const Vector factor2 = OneOverN*n; const Vector factor4 = (OneOverN/dL_nL)*d; const Vector gradV = -OneOverN*gradVQ; - // update forces on ring atoms - const unsigned limit = ringInfo[i].numAtoms - 3; // 2 for a 5-membered ring, 3 for a 6-membered ring - for(unsigned at=0; at<ringInfo[i].numAtoms; at++) { - Vector g; - // atoms 0,1 (5 member) or 0,1,2 (6 member) - if (at < limit) g = delta(getPosition(ringInfo[i].atom[(at+2)%3]),getPosition(ringInfo[i].atom[(at+1)%3])); - // atoms 3,4 (5 member) or 3,4,5 (6 member) - else if (at >= ringInfo[i].numAtoms - limit) { - g = delta(getPosition(ringInfo[i].atom[((at+2-limit) % 3) + limit]), getPosition(ringInfo[i].atom[((at+1-limit) % 3) + limit])); - // atom 2 (5-membered rings) - } else g = delta(getPosition(ringInfo[i].atom[4]) , getPosition(ringInfo[i].atom[3])) + - delta(getPosition(ringInfo[i].atom[1]) , getPosition(ringInfo[i].atom[0])); - - const Vector ab = crossProduct(d,g); - const Vector c = crossProduct(n,g); - - const Vector factor3 = 0.5*dL_nL*c; - const Vector factor1 = 0.5*ab; - const Vector gradU = fU*( dLnL*(factor1 - factor2) -dn*(factor3 - factor4) ); - - - ff.push_back(fact*(gradU - gradV)); - list.push_back(ringInfo[i].atom[at]); + if(ringInfo[i].numAtoms==6) { + // update forces on ring atoms + for(unsigned at=0;at<6;at++) { + const Vector ab = crossProduct(d,ringInfo[i].g[at]); + const Vector c = crossProduct(n,ringInfo[i].g[at]); + const Vector factor3 = 0.5*dL_nL*c; + const Vector factor1 = 0.5*ab; + const Vector gradU = fU*( dLnL*(factor1 - factor2) -dn*(factor3 - factor4) ); + ff.push_back(fact*(gradU - gradV)); + list.push_back(ringInfo[i].atom[at]); + } + } else { + for(unsigned at=0;at<3;at++) { + const Vector ab = crossProduct(d,ringInfo[i].g[at]); + const Vector c = crossProduct(n,ringInfo[i].g[at]); + const Vector factor3 = dL_nL*c; + const Vector factor1 = ab; + const Vector gradU = fU*( dLnL*(factor1 - factor2) -dn*(factor3 - factor4) ); + ff.push_back(fact*(gradU - gradV)); + } + list.push_back(ringInfo[i].atom[0]); + list.push_back(ringInfo[i].atom[2]); + list.push_back(ringInfo[i].atom[3]); } } } @@ -1147,24 +1157,47 @@ void CS2Backbone::update_neighb(){ void CS2Backbone::compute_ring_parameters(){ for(unsigned i=0;i<ringInfo.size();i++){ const unsigned size = ringInfo[i].numAtoms; - vector<Vector> a; - a.resize(size); - a[0] = getPosition(ringInfo[i].atom[0]); - // ring center - Vector midP = a[0]; - for(unsigned j=1; j<size; j++) { - a[j] = getPosition(ringInfo[i].atom[j]); - midP += a[j]; + if(size==6) { + ringInfo[i].g[0] = delta(getPosition(ringInfo[i].atom[4]),getPosition(ringInfo[i].atom[2])); + ringInfo[i].g[1] = delta(getPosition(ringInfo[i].atom[5]),getPosition(ringInfo[i].atom[3])); + ringInfo[i].g[2] = delta(getPosition(ringInfo[i].atom[0]),getPosition(ringInfo[i].atom[4])); + ringInfo[i].g[3] = delta(getPosition(ringInfo[i].atom[1]),getPosition(ringInfo[i].atom[5])); + ringInfo[i].g[4] = delta(getPosition(ringInfo[i].atom[2]),getPosition(ringInfo[i].atom[0])); + ringInfo[i].g[5] = delta(getPosition(ringInfo[i].atom[3]),getPosition(ringInfo[i].atom[1])); + vector<Vector> a(size); + a[0] = getPosition(ringInfo[i].atom[0]); + // ring center + Vector midP = a[0]; + for(unsigned j=1; j<size; j++) { + a[j] = getPosition(ringInfo[i].atom[j]); + midP += a[j]; + } + midP /= (double) size; + ringInfo[i].position = midP; + // compute normal vector to plane containing first three atoms in array + ringInfo[i].n1 = crossProduct(delta(a[0],a[4]), delta(a[0],a[2])); + // compute normal vector to plane containing last three atoms in array + // NB: third atom of five-membered ring used for both computations above + ringInfo[i].n2 = crossProduct(delta(a[3],a[1]), delta(a[3],a[5])); + // ring plane normal vector is average of n1 and n2 + ringInfo[i].normVect = 0.5*(ringInfo[i].n1 + ringInfo[i].n2); + } else { + ringInfo[i].g[0] = delta(getPosition(ringInfo[i].atom[3]),getPosition(ringInfo[i].atom[2])); + ringInfo[i].g[1] = delta(getPosition(ringInfo[i].atom[0]),getPosition(ringInfo[i].atom[3])); + ringInfo[i].g[2] = delta(getPosition(ringInfo[i].atom[2]),getPosition(ringInfo[i].atom[0])); + vector<Vector> a(size); + for(unsigned j=0; j<size; j++) { + a[j] = getPosition(ringInfo[i].atom[j]); + } + // ring center + Vector midP = (a[0]+a[2]+a[3])/3.; + ringInfo[i].position = midP; + // compute normal vector to plane containing first three atoms in array + ringInfo[i].n1 = crossProduct(delta(a[0],a[3]), delta(a[0],a[2])); + // ring plane normal vector is average of n1 and n2 + ringInfo[i].normVect = ringInfo[i].n1; + } - midP /= (double) size; - ringInfo[i].position = midP; - // compute normal vector to plane containing first three atoms in array - ringInfo[i].n1 = crossProduct(delta(a[1],a[0]), delta(a[1], a[2])); - // compute normal vector to plane containing last three atoms in array - // NB: third atom of five-membered ring used for both computations above - ringInfo[i].n2 = crossProduct(delta(a[size-2], a[size-3]), delta(a[size-2], a[size-1])); - // ring plane normal vector is average of n1 and n2 - ringInfo[i].normVect = 0.5*(ringInfo[i].n1 + ringInfo[i].n2); // calculate squared length and length of normal vector ringInfo[i].lengthN2 = 1./ringInfo[i].normVect.modulo2(); ringInfo[i].lengthNV = 1./sqrt(ringInfo[i].lengthN2); @@ -1560,7 +1593,9 @@ void CS2Backbone::init_rings(const PDB &pdb){ ri2.rtype = RingInfo::R_TRP2; ringInfo.push_back(ri2); - } else { //HIS case + } else if((frg=="HIS")||(frg=="HIP")||(frg=="HID")|| + (frg=="HIE")||(frg=="HSD")||(frg=="HSE")|| + (frg=="HSP")) {//HIS case RingInfo ri; for(unsigned a=0;a<frg_atoms.size();a++){ unsigned atm = frg_atoms[a].index()-atom_offset+old_size; @@ -1574,6 +1609,8 @@ void CS2Backbone::init_rings(const PDB &pdb){ ri.numAtoms = 5; ri.rtype = RingInfo::R_HIS; ringInfo.push_back(ri); + } else { + plumed_merror("Unkwown Ring Fragment"); } } old_size += aend.index()+1; @@ -1594,7 +1631,6 @@ CS2Backbone::aa_t CS2Backbone::frag2enum(const string &aa) { else if (aa == "GLU") type = GLU; else if (aa == "GLH") type = GLU; else if (aa == "GLY") type = GLY; - else if (aa == "GME") type = GLY; else if (aa == "HIS") type = HIS; else if (aa == "HSE") type = HIS; else if (aa == "HIE") type = HIS; @@ -1603,7 +1639,6 @@ CS2Backbone::aa_t CS2Backbone::frag2enum(const string &aa) { else if (aa == "HSD") type = HIS; else if (aa == "HID") type = HIS; else if (aa == "ILE") type = ILE; - else if (aa == "IME") type = ILE; else if (aa == "LEU") type = LEU; else if (aa == "LYS") type = LYS; else if (aa == "MET") type = MET; @@ -1717,7 +1752,7 @@ vector<string> CS2Backbone::side_chain_atoms(const string &s){ sc.push_back( "HG2" ); sc.push_back( "HG3" ); return sc; - } else if(s=="GLY"||s=="GME"){ + } else if(s=="GLY"){ sc.push_back( "HA2" ); return sc; } else if(s=="HIS"||s=="HSE"||s=="HIE"||s=="HSD"||s=="HID"||s=="HIP"||s=="HSP"){ @@ -1735,7 +1770,7 @@ vector<string> CS2Backbone::side_chain_atoms(const string &s){ sc.push_back( "HE1" ); sc.push_back( "HE2" ); return sc; - } else if(s=="ILE"||s=="IME"){ + } else if(s=="ILE"){ sc.push_back( "CB" ); sc.push_back( "CG1" ); sc.push_back( "CG2" ); diff --git a/src/colvar/ContactMap.cpp b/src/colvar/ContactMap.cpp index 949f652910f5d8874829be41ddaa511f3b88dfee..4cb1c84b930035335542f7bc41fa7abba5bdace9 100644 --- a/src/colvar/ContactMap.cpp +++ b/src/colvar/ContactMap.cpp @@ -46,7 +46,7 @@ The following example calculates switching functions based on the distances betw to a file named colvar. \verbatim -CONTACTMAP ATOMS1=1,2 ATOMS2=3,4 ATOMS3=4,5 ATOMS4=5,6 SWITCH=(RATIONAL R_0=1.5) LABEL=f1 +CONTACTMAP ATOMS1=1,2 ATOMS2=3,4 ATOMS3=4,5 ATOMS4=5,6 SWITCH={RATIONAL R_0=1.5} LABEL=f1 PRINT ARG=f1.* FILE=colvar \endverbatim @@ -61,7 +61,7 @@ ATOMS1=1,2 REFERENCE1=0.1 WEIGHT1=0.5 ATOMS2=3,4 REFERENCE2=0.5 WEIGHT2=1.0 ATOMS3=4,5 REFERENCE3=0.25 WEIGHT3=1.0 ATOMS4=5,6 REFERENCE4=0.0 WEIGHT4=0.5 -SWITCH=(RATIONAL R_0=1.5) +SWITCH={RATIONAL R_0=1.5} LABEL=cmap CMDIST ... CONTACTMAP @@ -199,10 +199,10 @@ docmdist(false) std::string num; Tools::convert(nswitch+1, num); error("missing SWITCH" + num + " keyword"); } + // Read in reference values nswitch=0; - reference.resize( ga_lista.size() ); - for(unsigned i=0;i<ga_lista.size();++i) reference[i]=0.; + reference.resize(ga_lista.size(), 0.); for(unsigned i=0;i<ga_lista.size();++i){ if( !parseNumbered( "REFERENCE", i+1, reference[i] ) ) break; nswitch++; @@ -211,14 +211,14 @@ docmdist(false) parse("REFERENCE",reference[0]); for(unsigned i=1;i<ga_lista.size();++i){ reference[i]=reference[0]; + nswitch++; } - nswitch = ga_lista.size(); } - if ( nswitch != ga_lista.size() ) error("missing REFERENCE keyword"); + if(nswitch == 0 && docmdist) error("with CMDIST one must use REFERENCE to setup the reference contact map"); + // Read in weight values nswitch=0; - weight.resize( ga_lista.size() ); - for(unsigned i=0;i<ga_lista.size();++i) weight[i]=1.; + weight.resize(ga_lista.size(), 1.0); for(unsigned i=0;i<ga_lista.size();++i){ if( !parseNumbered( "WEIGHT", i+1, weight[i] ) ) break; nswitch++; @@ -230,7 +230,6 @@ docmdist(false) } nswitch = ga_lista.size(); } - if ( nswitch != ga_lista.size() ) error("missing WEIGHT keyword"); // Ouput details of all contacts for(unsigned i=0;i<sfs.size();++i){ diff --git a/src/colvar/DRMSD.cpp b/src/colvar/DRMSD.cpp index 5f263646a5a3cc4dba37a93b6a23f9143d465b22..ef8376b42bf512fab2749be3061607bccb8d7d4f 100644 --- a/src/colvar/DRMSD.cpp +++ b/src/colvar/DRMSD.cpp @@ -72,7 +72,7 @@ DRMSD REFERENCE=file.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8 The following tells plumed to calculate a DRMSD value for a pair of molecules. \verbatim -DRMSD REFERENCE=file.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8 TYPE=INTER-RMSD +DRMSD REFERENCE=file.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8 TYPE=INTER-DRMSD \endverbatim In the input reference file (file.pdb) the atoms in each of the two molecules are separated by a TER @@ -90,7 +90,7 @@ END In this example the INTER-DRMSD type ensures that the set of distances from which the final quantity is computed involve one atom from each of the two molecules. If this is replaced -by INTRA-RMSD then only those distances involving pairs of atoms that are both in the same +by INTRA-DRMSD then only those distances involving pairs of atoms that are both in the same molecule are computed. */ diff --git a/src/colvar/ERMSD.cpp b/src/colvar/ERMSD.cpp index 0fdfcf5481693c06e12a82542fc14bdf245ea5e6..29ce5de51079e11a5f52c68bf095164aafad436b 100644 --- a/src/colvar/ERMSD.cpp +++ b/src/colvar/ERMSD.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2016 The plumed team + Copyright (c) 2016,2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -100,7 +100,7 @@ class ERMSD : public Colvar { bool pbc; public: - ERMSD(const ActionOptions&); + explicit ERMSD(const ActionOptions&); virtual void calculate(); static void registerKeywords(Keywords& keys); }; @@ -112,7 +112,7 @@ void ERMSD::registerKeywords(Keywords& keys){ keys.add("compulsory","REFERENCE","a file in pdb format containing the reference structure and the atoms involved in the CV."); keys.add("compulsory","CUTOFF","2.4","only pairs of atoms closer than CUTOFF are considered in the calculation."); - keys.add("atoms","ATOMS","the list of atoms (use @lcs-nn)"); + keys.add("atoms","ATOMS","the list of atoms (use lcs)"); keys.add("optional","PAIRS","List of pairs considered. All pairs are considered if this value is not specified."); } diff --git a/src/colvar/Gyration.cpp b/src/colvar/Gyration.cpp index e348b6b22a78b888b0a1e4a16bd36791da3145ba..9471593e9f7bac85928a5304d830af103d14e933 100644 --- a/src/colvar/Gyration.cpp +++ b/src/colvar/Gyration.cpp @@ -76,7 +76,6 @@ periodic image. The following input tells plumed to print the radius of gyration of the chain containing atoms 10 to 20. \verbatim -WHOLEMOLECULES ENTITY0=10-20 GYRATION TYPE=RADIUS ATOMS=10-20 LABEL=rg PRINT ARG=rg STRIDE=1 FILE=colvar \endverbatim diff --git a/src/colvar/MultiRMSD.cpp b/src/colvar/MultiRMSD.cpp index 5a157fbe65cdad37d014ed9789c7f69261b8c4ee..72e62b945624f47a403bd430da6c77001bb56e26 100644 --- a/src/colvar/MultiRMSD.cpp +++ b/src/colvar/MultiRMSD.cpp @@ -111,7 +111,37 @@ positions. Here distances are calculated using the \ref DRMSD measure. MULTI-RMSD REFERENCE=file.pdb TYPE=MULTI-DRMSD \endverbatim -... +in this case it is possible to use the following DRMSD options in the pdb file using the REMARK syntax: +\verbatim +NOPBC to calculate distances without PBC +LOWER_CUTOFF=# only pairs of atoms further than LOWER_CUTOFF are considered in the calculation +UPPER_CUTOFF=# only pairs of atoms further than UPPER_CUTOFF are considered in the calculation +\endverbatim +as shown in the following example + +\verbatim +REMARK NOPBC +REMARK LOWER_CUTOFF=0.1 +REMARK UPPER_CUTOFF=0.8 +ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O +ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H +ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H +ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H +ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H +ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C +ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H +TER +ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H +ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O +ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H +ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H +ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C +ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H +ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H +ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H +END +\endverbatim + */ //+ENDPLUMEDOC @@ -123,6 +153,7 @@ void MultiRMSD::registerKeywords(Keywords& keys){ keys.add("compulsory","REFERENCE","a file in pdb format containing the reference structure and the atoms involved in the CV."); keys.add("compulsory","TYPE","MULTI-SIMPLE","the manner in which RMSD alignment is performed. Should be MULTI-OPTIMAL, MULTI-OPTIMAL-FAST, MULTI-SIMPLE or MULTI-DRMSD."); keys.addFlag("SQUARED",false," This should be setted if you want MSD instead of RMSD "); + keys.remove("NOPBC"); } MultiRMSD::MultiRMSD(const ActionOptions&ao): diff --git a/src/colvar/Template.cpp b/src/colvar/Template.cpp index 0f09740ea4fbfba1d38b73eea310a61e49d72f0b..c034d89d7e39592a429e4579de0c5c785740359c 100644 --- a/src/colvar/Template.cpp +++ b/src/colvar/Template.cpp @@ -40,6 +40,14 @@ This file provides a template for if you want to introduce a new CV. <!---You should put an example of how to use your CV here---> +\verbatim +# This should be a sample input. +t: TEMPLATE ATOMS=1,2 +PRINT ARG=t STRIDE=100 FILE=COLVAR +\endverbatim +<!---You should reference here the other actions used in this example---> +(see also \ref PRINT) + */ //+ENDPLUMEDOC diff --git a/src/colvar/Torsion.cpp b/src/colvar/Torsion.cpp index 805388f89b84565fd1ea454662d8c79391ba6ec7..7d885295f3334701eabbe602e8e4a08171a6d4b1 100644 --- a/src/colvar/Torsion.cpp +++ b/src/colvar/Torsion.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2016 The plumed team + Copyright (c) 2011-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -107,7 +107,7 @@ do_cosine(false) checkRead(); if(atoms.size()==4){ - if(!(v1.empty()) && (v2.empty()) && (axis.empty())) + if(!(v1.empty() && v2.empty() && axis.empty())) error("ATOMS keyword is not compatible with VECTOR1, VECTOR2 and AXIS keywords"); log.printf(" between atoms %d %d %d %d\n",atoms[0].serial(),atoms[1].serial(),atoms[2].serial(),atoms[3].serial()); atoms.resize(6); diff --git a/src/config/Config.h b/src/config/Config.h index ab7cc4c9814c023f614afda71c2209fc007e7a6d..95501d9ef713ea92a7f6e849f7a2465935a3c085 100644 --- a/src/config/Config.h +++ b/src/config/Config.h @@ -53,7 +53,7 @@ Return a string containing a sequence of environment variables. The returned string has the form: \verbatim -PLUMED_ROOT=/path PLUMED_HTMLDIR=/path ... etc +env PLUMED_ROOT=/path env PLUMED_HTMLDIR=/path ... etc \endverbatim This string is used internally in PLUMED to run scripts located in plumedroot/script. For instance, the `patch` script can be run executing the following command: diff --git a/src/core/ActionAtomistic.h b/src/core/ActionAtomistic.h index 3272a8e15c7c76d6c1e03bc9d0708a5b6f47fc66..6ea78609c46735a9db9c14057731b1dbcc322392 100644 --- a/src/core/ActionAtomistic.h +++ b/src/core/ActionAtomistic.h @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2016 The plumed team + Copyright (c) 2011-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -81,7 +81,12 @@ public: /// Can be used to make a loop on modifyPosition or getPosition(AtomNumber) unsigned getTotAtoms()const; /// Get modifiable force of i-th atom (access by absolute AtomNumber). -/// Should be used by action that need to modify the stored atomic forces +/// \warning Should be used by action that need to modify the stored atomic forces. +/// This should be used with great care since the plumed core does +/// not usually keep all these forces up to date. In particular, +/// if an action require this, one should during constructor +/// call allowToAccessGlobalForces(). +/// Notice that for efficiency reason plumed does not check if this is done! Vector & modifyGlobalForce(AtomNumber); /// Get modifiable virial /// Should be used by action that need to modify the stored virial @@ -139,6 +144,8 @@ public: void doNotForce(){donotforce=true;} /// Make atoms whole, assuming they are in the proper order void makeWhole(); +/// Allow calls to modifyGlobalForce() + void allowToAccessGlobalForces(){atoms.zeroallforces=true;} public: // virtual functions: diff --git a/src/core/Atoms.cpp b/src/core/Atoms.cpp index ee0b18698da39cfb8a4abacdb450d0951f8385ee..8c239fea6120398dc40912a82c6f28e6902f3b38 100644 --- a/src/core/Atoms.cpp +++ b/src/core/Atoms.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2016 The plumed team + Copyright (c) 2011-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -44,7 +44,7 @@ Atoms::Atoms(PlumedMain&plumed): pbc(*new Pbc), energy(0.0), dataCanBeSet(false), - collectEnergy(0.0), + collectEnergy(false), energyHasBeenSet(false), positionsHaveBeenSet(0), massesHaveBeenSet(false), @@ -58,6 +58,7 @@ Atoms::Atoms(PlumedMain&plumed): naturalUnits(false), timestep(0.0), forceOnEnergy(0.0), + zeroallforces(false), kbT(0.0), asyncSent(false), atomsNeeded(false), @@ -165,7 +166,7 @@ void Atoms::shareAll(){ void Atoms::share(const std::set<AtomNumber>& unique){ plumed_assert( positionsHaveBeenSet==3 && massesHaveBeenSet ); virial.zero(); - if(int(gatindex.size())==natoms){ + if(zeroallforces || int(gatindex.size())==natoms){ for(int i=0;i<natoms;i++) forces[i].zero(); } else { for(unsigned i=0;i<gatindex.size();i++) forces[gatindex[i]].zero(); diff --git a/src/core/Atoms.h b/src/core/Atoms.h index 5456d5ac742c8f9251b8ba4cdfb251f45ea72c90..4e7ed103d5c12357cc92a8cf931193dfd1e92314 100644 --- a/src/core/Atoms.h +++ b/src/core/Atoms.h @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2016 The plumed team + Copyright (c) 2011-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -91,6 +91,11 @@ class Atoms double timestep; double forceOnEnergy; +/// if set to true, all the forces in the global array are zeroes +/// at every step. It should not be necessary in general, but it is +/// for actions accessing to modifyGlobalForce() (e.g. FIT_TO_TEMPLATE). + bool zeroallforces; + double kbT; std::vector<const ActionAtomistic*> actions; @@ -114,7 +119,7 @@ class Atoms std::vector<double> positionsToBeReceived; std::vector<int> indexToBeSent; std::vector<int> indexToBeReceived; - operator bool(){return on;} + operator bool() const{return on;} DomainDecomposition(): on(false), async(false) {} diff --git a/src/core/MDAtoms.h b/src/core/MDAtoms.h index 5412cb875ccf1125f47211e8cdbbb79178f80f21..04932a21f7630f9945b365320e41439a528c2668 100644 --- a/src/core/MDAtoms.h +++ b/src/core/MDAtoms.h @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2016 The plumed team + Copyright (c) 2011-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -100,7 +100,6 @@ public: virtual void updateForces(const std::vector<int>&index,const std::vector<Vector>&f)=0; /// Rescale all the forces, including the virial. /// It is applied to all atoms with local index going from 0 to index.size()-1 -/// \attention the virial is not scaled indeed... is it a bug?? virtual void rescaleForces(const std::vector<int>&index,double factor)=0; }; diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp index 5496236e5ebfa98348cd3ce9c9217c765f2fdbb6..535cabe87a54abd0c43ba637117e49d3bb42b110 100644 --- a/src/core/PlumedMain.cpp +++ b/src/core/PlumedMain.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2016 The plumed team + Copyright (c) 2011-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -476,6 +476,8 @@ void PlumedMain::init(){ log<<cite("Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014)"); log<<"\n"; log<<"For further information see the PLUMED web page at http://www.plumed.org\n"; + log<<"Root: "<<config::getPlumedRoot()<<"\n"; + log<<"For installed feature, see "<<config::getPlumedRoot() + "/src/config/config.txt\n"; log.printf("Molecular dynamics engine: %s\n",MDEngine.c_str()); log.printf("Precision of reals: %d\n",atoms.getRealPrecision()); log.printf("Running over %d %s\n",comm.Get_size(),(comm.Get_size()>1?"nodes":"node")); diff --git a/src/core/PlumedMain.h b/src/core/PlumedMain.h index 1692ea3b1fb8f1a578556b40d33b059e7e7e2227..234296f84fd15305abcdc97340292788903658e1 100644 --- a/src/core/PlumedMain.h +++ b/src/core/PlumedMain.h @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2016 The plumed team + Copyright (c) 2011-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -144,7 +144,7 @@ private: bool stopNow; /// Stack for update flags. -/// Store information used in class \ref UpdateIf +/// Store information used in class \ref generic::UpdateIf std::stack<bool> updateFlags; public: diff --git a/src/crystallization/Gradient.cpp b/src/crystallization/Gradient.cpp index cab20247624e102b0b7d39afd418a8bf60a5dc35..0c2f7c729f3d6c041011462afa79314ff031d86f 100644 --- a/src/crystallization/Gradient.cpp +++ b/src/crystallization/Gradient.cpp @@ -20,6 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Gradient.h" +#include "core/PlumedMain.h" #include "core/ActionRegister.h" #include "tools/HistogramBead.h" @@ -30,8 +31,31 @@ namespace crystallization { /* Calculate the gradient of the average value of a multicolvar value +This command allows you to calculate the collective variable discussed in \cite fede-grad. + \par Examples +The input below calculates the gradient of the density of atoms in the manner +described in \cite fede-grad in order to detect whether or not atoms are distributed +uniformly along the x-axis of the simulation cell. + +\verbatim +d1: DENSITY SPECIES=1-50 +s1: GRADIENT ORIGIN=1 DATA=d1 DIR=x NBINS=4 SIGMA=1.0 +PRINT ARG=s1 FILE=colvar +\endverbatim + +The input below calculates the coordination numbers of the 50 atoms in the simulation cell. +The gradient of this quantity is then evaluated in the manner described using the equation above +to detect whether the average values of the coordination number are uniformly distributed along the +x-axis of the simulation cell. + +\verbatim +d2: COORDINATIONNUMBER SPECIES=1-50 SWITCH={RATIONAL R_0=2.0} MORE_THAN={EXP R_0=4.0} +s2: GRADIENT ORIGIN=1 DATA=d2 DIR=x NBINS=4 SIGMA=1.0 +PRINT ARG=s2 FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC @@ -97,6 +121,7 @@ nbins(3) std::string functype=getPntrToMultiColvar()->getName(); std::transform( functype.begin(), functype.end(), functype.begin(), tolower ); log.printf(" calculating gradient of %s in %s direction \n",functype.c_str(), direction.c_str() ); + log<<" Bibliography:"<<plumed.cite("Giberti, Tribello and Parrinello, J. Chem. Theory Comput., 9, 2526 (2013)")<<"\n"; parse("SIGMA",sigma); parse("KERNEL",kerneltype); checkRead(); requestAtoms(atom); diff --git a/src/crystallization/InterMolecularTorsions.cpp b/src/crystallization/InterMolecularTorsions.cpp index 9f57725e889862b9afb7dc5c6b6fda8f8d077ac2..b0a5d9a3e2793ca2dc1dc75fc9e00b1bbdc56ffe 100644 --- a/src/crystallization/InterMolecularTorsions.cpp +++ b/src/crystallization/InterMolecularTorsions.cpp @@ -31,8 +31,34 @@ /* Calculate torsions between axis of adjacent molecules +This command can be used to calculate the intermolecular torsional angles between the orientations of nearby molecules. The orientation of a +molecule can be calculated by using either the \ref MOLECULES or the \ref PLANES commands. These two commands calculate the orientation of a +bond in the molecule or the orientation of a plane containing three of the molecule's atoms. Furthermore, when we use these commands we think of +molecules as objects that lie at a point in space and that have an orientation. This command calculates the torsional angles between the orientations +of these objects. We can then calculates functions of a large number of these torsional angles that measures things such as the number of torsional +angles that are within a particular range. Because it is often useful to only consider the torsional angles between objects that are within a certain +distance of each other we can, when calculating these sums, perform a weighted sum and use a \ref switchingfunction to ensure that we focus on molecules +that are close together. + \par Examples +The example input below is necessarily but gives you an idea of what can be achieved using this action. +The orientations and positions of four molecules are defined using the \ref MOLECULES action as the position of the +centeres of mass of the two atoms specified and the direction of the vector connecting the two atoms that were specified. +The torsional angles between the molecules are then calculated by the \ref INTERMOLECULARTORSIONS command labelled tt_p. +We then compute a \ref HISTOGRAM that shows the distribution that these torsional angles take in the structure. The weight +a given torsional angle contributes to this \ref HISTOGRAM is determined using a \ref switchingfunction that acts on the distance +between the two molecules. As such the torsional angles between molecules that are close together contribute a high weight to the +histogram while the torsional angles between molecules that are far apart does not contribute to the histogram. The histogram is +averaged over the whole trajectory and output once all the trajectory frames have been read. + +\verbatim +m1: MOLECULES MOL1=1,2 MOL2=3,4 MOL3=5,6 MOL4=7,8 +tt_p: INTERMOLECULARTORSIONS MOLS=m1 SWITCH={RATIONAL R_0=0.25 D_0=2.0 D_MAX=3.0} +htt_p: HISTOGRAM DATA=tt_p GRID_MIN=-pi GRID_MAX=pi BANDWIDTH=0.1 GRID_BIN=200 STRIDE=1 +DUMPGRID GRID=htt_p FILE=myhist.out +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/crystallization/MoleculeOrientation.cpp b/src/crystallization/MoleculeOrientation.cpp index ab0a04c6dfbeb7c186b510abcd6e3ab4f057f1ba..3b74b69b2e16e6a088170cb366ea4b21d3c1b5e6 100644 --- a/src/crystallization/MoleculeOrientation.cpp +++ b/src/crystallization/MoleculeOrientation.cpp @@ -55,6 +55,7 @@ private: public: static void registerKeywords( Keywords& keys ); explicit MoleculeOrientation( const ActionOptions& ao ); + AtomNumber getAbsoluteIndexOfCentralAtom( const unsigned& iatom ) const ; void calculateVector( multicolvar::AtomValuePack& myatoms ) const; void normalizeVector( std::vector<double>& vals ) const ; void normalizeVectorDerivatives( MultiValue& myvals ) const ; @@ -89,6 +90,12 @@ VectorMultiColvar(ao) } } +AtomNumber MoleculeOrientation::getAbsoluteIndexOfCentralAtom( const unsigned& iatom ) const { + plumed_dbg_assert( iatom<atom_lab.size() ); + plumed_assert( atom_lab[iatom].first==0 ); + return ActionAtomistic::getAbsoluteIndex( ablocks[0][atom_lab[iatom].second] ); +} + void MoleculeOrientation::calculateVector( multicolvar::AtomValuePack& myatoms ) const { for(unsigned i=0;i<nvectors;++i){ Vector distance; distance=getSeparation( myatoms.getPosition(2*i+0), myatoms.getPosition(2*i+1) ); diff --git a/src/crystallization/MoleculePlane.cpp b/src/crystallization/MoleculePlane.cpp index 618b4edb43c966cd5e2a9a9645a7a86751fb9bc0..063d8e380ba33bf558a85dfa74af2c30eca669f0 100644 --- a/src/crystallization/MoleculePlane.cpp +++ b/src/crystallization/MoleculePlane.cpp @@ -41,6 +41,7 @@ private: public: static void registerKeywords( Keywords& keys ); explicit MoleculePlane( const ActionOptions& ao ); + AtomNumber getAbsoluteIndexOfCentralAtom( const unsigned& iatom ) const ; void calculateVector( multicolvar::AtomValuePack& myatoms ) const ; }; @@ -69,6 +70,12 @@ VectorMultiColvar(ao) setVectorDimensionality( 3 ); setupMultiColvarBase( all_atoms ); } +AtomNumber MoleculePlane::getAbsoluteIndexOfCentralAtom( const unsigned& iatom ) const { + plumed_dbg_assert( iatom<atom_lab.size() ); + plumed_assert( atom_lab[iatom].first==0 ); + return ActionAtomistic::getAbsoluteIndex( ablocks[0][atom_lab[iatom].second] ); +} + void MoleculePlane::calculateVector( multicolvar::AtomValuePack& myatoms ) const { Vector d1, d2, cp; if( myatoms.getNumberOfAtoms()==3 ){ diff --git a/src/crystallization/OrientationSphere.cpp b/src/crystallization/OrientationSphere.cpp index cd568037af2cea0275494b1017a9310011de8db1..3ce6a938b6d97f24ec11eccd8898944e9cee4431 100644 --- a/src/crystallization/OrientationSphere.cpp +++ b/src/crystallization/OrientationSphere.cpp @@ -20,6 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "OrientationSphere.h" +#include "core/PlumedMain.h" #include "VectorMultiColvar.h" using namespace std; @@ -60,6 +61,7 @@ MultiColvarFunction(ao) switchingFunction.set(nn,mm,r_0,d_0); } log.printf(" degree of overlap in orientation between central molecule and those within %s\n",( switchingFunction.description() ).c_str() ); + log<<" Bibliography "<<plumed.cite("Tribello, Giberti, Sosso, Salvalaglio and Parrinello, J. Chem. Theory Comput. 13, 1317 (2017)")<<"\n"; // Set the link cell cutoff rcut2 = switchingFunction.get_dmax()*switchingFunction.get_dmax(); setLinkCellCutoff( switchingFunction.get_dmax() ); diff --git a/src/crystallization/Steinhardt.cpp b/src/crystallization/Steinhardt.cpp index 038d54567161ea4c69fcf371932af6e98bf665de..c92653a3b991920eaeff4818013203d154fefaad 100644 --- a/src/crystallization/Steinhardt.cpp +++ b/src/crystallization/Steinhardt.cpp @@ -20,6 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Steinhardt.h" +#include "core/PlumedMain.h" #include <complex> namespace PLMD { @@ -57,6 +58,7 @@ tmom(0) switchingFunction.set(nn,mm,r_0,d_0); } log.printf(" Steinhardt parameter of central atom and those within %s\n",( switchingFunction.description() ).c_str() ); + log<<" Bibliography "<<plumed.cite("Tribello, Giberti, Sosso, Salvalaglio and Parrinello, J. Chem. Theory Comput. 13, 1317 (2017)")<<"\n"; // Set the link cell cutoff setLinkCellCutoff( switchingFunction.get_dmax() ); rcut = switchingFunction.get_dmax(); rcut2 = rcut*rcut; diff --git a/src/crystallization/VectorMultiColvar.cpp b/src/crystallization/VectorMultiColvar.cpp index 89652e98e95adf0ae064532fd1acd7fb1fa071fe..a7b6596ea6581fdcd2cfb0a491390ec444bfb60e 100644 --- a/src/crystallization/VectorMultiColvar.cpp +++ b/src/crystallization/VectorMultiColvar.cpp @@ -38,7 +38,7 @@ store_director(true) } void VectorMultiColvar::setVectorDimensionality( const unsigned& ncomp ){ - ncomponents = ncomp; + ncomponents = ncomp; resizeFunctions(); // This resize needs to be here to ensure buffers are set to correct size in base } void VectorMultiColvar::doNotCalculateDirector(){ diff --git a/src/function/FuncSumHills.cpp b/src/function/FuncSumHills.cpp index 21843d1813d6990499bd2f038402e8b5e2f2e870..f8724d47b58d8df0c059906ccf3211e1891a409c 100644 --- a/src/function/FuncSumHills.cpp +++ b/src/function/FuncSumHills.cpp @@ -26,6 +26,7 @@ #include "tools/BiasRepresentation.h" #include "tools/File.h" #include "tools/Tools.h" +#include "tools/Stopwatch.h" #include <iostream> using namespace std; @@ -507,6 +508,10 @@ historep(NULL) if(integratehills) hillsHandler=new FilesHandler(hillsFiles,parallelread,*this, log); if(integratehisto) histoHandler=new FilesHandler(histoFiles,parallelread,*this, log); + Stopwatch sw; + + sw.start("0 Summing hills"); + // read a number of hills and put in the bias representation int nfiles=0; bool ibias=integratehills; bool ihisto=integratehisto; @@ -619,6 +624,10 @@ historep(NULL) if(hillsHandler) delete hillsHandler; if(histoHandler) delete histoHandler; + sw.stop("0 Summing hills"); + + log<<sw; + return; } // just an initialization but you need to do something on the fly?: need to connect with a metad run and its grid representation diff --git a/src/function/Stats.cpp b/src/function/Stats.cpp index 4b27057f0626d767e72ee7080953e3f0d0c9d7ed..c9f5ef80401ebd52cdde2e9e3ba472f8107af71d 100644 --- a/src/function/Stats.cpp +++ b/src/function/Stats.cpp @@ -35,7 +35,7 @@ slope and the intercept of a linear fit. The reference values can be either provided as values using PARAMETERS or using value without derivatives from other actions using PARARG (for example using experimental values from collective variables such as -\ref CS2BACKBONE, \ref RDC, \ref NOE, ref PRE). +\ref CS2BACKBONE, \ref RDC, \ref NOE, \ref PRE). \par Examples The following input tells plumed to print the distance between three couple of atoms diff --git a/src/function/Target.cpp b/src/function/Target.cpp index f1dc229587b25e082420d8f8a1c56b60d5c61e87..8093da167af4fd8d816959e049704af796960a79 100644 --- a/src/function/Target.cpp +++ b/src/function/Target.cpp @@ -37,8 +37,62 @@ namespace function{ This function measures the pythagorean distance from a particular structure measured in the space defined by some set of collective variables. +This collective variable can be used to calculate something akin to: + +\f[ +d(X,X') = \vert X - X' \vert +\f] + +where \f$ X \f$ is the instaneous values for a set of collective variables for the system and +\f$ X' \f$ is the values that these self-same set of collective variables take in some reference structure provided as input. +If we call our set of collective variables \f$\{s_i\}f\$ then this CV computes: + +\f[ +d = \sqrt{ \sum_{i=1}^N (s_i - s_i^{(ref)})^2 } +\f] + +where \f$s_i^{(ref)}\f$ are the values of the CVs in the reference structure and \f$N\f$ is the number of input CVs. + +We can also calculate normalized euclidean differences using this action and the METRIC=NORM-EUCLIDEAN flag. In other words, +we can compute: + +\f[ +d = \sqrt{ \sum_{i=1}^N \sigma_i (s_i - s_i^{(ref)})^2 } +\f] + +where \f$\sigma_i\f$ is a vector of weights. Lastly, by using the METRIC=MAHALONOBIS we can compute mahalonobis distances using: + +\f[ +d = \left( \mathbf{s} - \mathbf{s}^{(ref)} \right)^T \mathbf{\Sigma} \left( \mathbf{s} - \mathbf{s}^{(ref)} \right) +\f] + +where \f$\mathbf{s}\f$ is a column vector containing the values of all the CVs and \f$\mathbf{s}^{(ref)}\f$ is a column vector +containg the values of the CVs in the reference configuration. \f$\mathbf{\Sigma}\f$ is then an \f$N \times N\f$ matrix that is +specified in the input. + \par Examples +The following input calculates the distance between a reference configuration and the instaneous position of the system in the trajectory. +The position of the reference configuration is specified by providing the values of the distance between atoms 1 and 2 and atoms 3 and 4. + +\verbatim +d1: DISTANCE ATOMS=1,2 +d2: DISTANCE ATOMS=3,4 +t1: TARGET REFERENCE=myref.pdb TYPE=EUCLIDEAN +PRINT ARG=t1 FILE=colvar +\endverbatim + +The contents of the file containing the reference structure (myref.pdb) is shown below. As you can see you must provide information on the +labels of the CVs that are being used to define the position of the reference configuration in this file together with the values that these +quantities take in the reference configuration. + +\verbatim +DESCRIPTION: a reference point. +REMARK WEIGHT=1.0 +REMARK ARG=d1,d2 +REMARK d1=1.0 d2=1.0 +END +\endverbatim */ //+ENDPLUMEDOC diff --git a/src/generic/FitToTemplate.cpp b/src/generic/FitToTemplate.cpp index 20215af00019d4574ce16a0e0e901e4cac991e60..ad35b40b738b8195aca16a02e4daf4aea205e2ed 100644 --- a/src/generic/FitToTemplate.cpp +++ b/src/generic/FitToTemplate.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2014-2016 The plumed team + Copyright (c) 2014-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -184,6 +184,10 @@ rmsd(NULL) addValue(); setNotPeriodic(); doNotRetrieve(); + + // this is required so as to allow modifyGlobalForce() to return correct + // also for forces that are not owned (and thus not zeored) by all processors. + allowToAccessGlobalForces(); } diff --git a/src/gridtools/ConvertToFES.cpp b/src/gridtools/ConvertToFES.cpp index 048e15c12b19ed08d2281bb0632e7971aa9b1efe..1edf196f046bcc8fd4407da11b7c6d3e0fedfd76 100644 --- a/src/gridtools/ConvertToFES.cpp +++ b/src/gridtools/ConvertToFES.cpp @@ -28,8 +28,31 @@ /* Convert a histogram, \f$H(x)\f$, to a free energy surface using \f$F(x) = -k_B T \ln H(x)\f$. +This action allows you to take a free energy surface that was calculated using the \ref HISTOGRAM +action and to convert it to a free energy surface. This transformation performed by doing: + +\f[ +F(x) = -k_B T \ln H(x)\f$ +\f] + +The free energy calculated on a grid is output by this action and can be printed using \ref DUMPGRID + \par Examples +This is a typical example showing how CONVERT_TO_FES might be used when postprocessing a trajectory. +The input below calculates the free energy as a function of the distance between atom 1 and atom 2. +This is done by accumulating a histogram as a function of this distance using kernel density estimation +and the HISTOGRAM action. All the data within this trajectory is used in the construction of this +HISTOGRAM. Finally, once all the data has been read in, the histogram is converted to a free energy +using the formula above and the free energy is output to a file called fes.dat + +\verbatim +x: DISTANCE ATOMS=1,2 +hA1: HISTOGRAM ARG=x GRID_MIN=0.0 GRID_MAX=3.0 GRID_BIN=100 BANDWIDTH=0.1 +ff: CONVERT_TO_FES GRID=hA1 TEMP=300 +DUMPGRID GRID=ff FILE=fes.dat +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/gridtools/DumpCube.cpp b/src/gridtools/DumpCube.cpp index 5e94ff832de57f4004d731fc5899ab97e3cbe619..177a89f132a67b12ca69b226c90019e4296776be 100644 --- a/src/gridtools/DumpCube.cpp +++ b/src/gridtools/DumpCube.cpp @@ -27,8 +27,34 @@ /* Output a three dimensional grid using the Gaussian cube file format. +Suppose you have calculated the value of a function on a three dimensional grid. +This function might be a \ref HISTOGRAM or it might be a free energy energy surface +that was calculated from this histogram by using \ref CONVERT_TO_FES. Alternatively, +your function might be a phase-field that was calculated using \ref MULTICOLVARDENS. +Whatever the function is, however, you obviously cannot show it using a typical contour +plotting program such as gnuplot as you have three input variables. + +Tools like VMD have nice features for plotting these types of three dimensional functions +but typically you are required to use a Gaussian cube file format to input the data. This +action thus allows you to output a function evaluated on a grid to a Gaussian cube file format. + \par Examples +The input below can be used to postprocess a trajectory. A histogram as a function of the distance +between atoms 1 and 2, the distance between atom 1 and 3 and the angle between the vector connecting atoms 1 and +2 and 1 and 3 is computed using kernel density estimation. Once all the data contained in the trajectory has been read in and +all the kernels have been added the resulting histogram is output to a file called histoA1.cube. This file has the +Gaussian cube file format. The histogram can thus be visualized using tools such as VMD. + +\verbatim +x1: DISTANCE ATOMS=1,2 +x2: DISTANCE ATOMS=1,3 +x3: ANGLE ATOMS=1,2,3 + +hA1: HISTOGRAM ARG=x1,x2,x3 GRID_MIN=0.0,0.0,0.0 GRID_MAX=3.0,3.0,3.0 GRID_BIN=10,10,10 BANDWIDTH=1.0,1.0,1.0 +DUMPCUBE GRID=hA1 FILE=histoA1.cube +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/gridtools/DumpGrid.cpp b/src/gridtools/DumpGrid.cpp index 26502031dc1c0497dbe7f05e3337b05c45739da2..7c734e93001405d9d1519e5ee4d4a3787c3f35b2 100644 --- a/src/gridtools/DumpGrid.cpp +++ b/src/gridtools/DumpGrid.cpp @@ -30,8 +30,114 @@ namespace gridtools { /* Output the function on the grid to a file with the PLUMED grid format. +PLUMED provides a number of actions that calculate the values of functions on grids. +For instance, whenver you calculate a free energy as a function of a collective variable using +\ref HISTOGRAM and \ref CONVERT_TO_FES you will generally want to output the value of the free energy at a number of points on a +discrete grid that covers the CV space uniformly. Alternatively you may want to calculate +what value some symmetry function takes at different points inside your simulation cell using \ref MULTICOLVARDENS. + +This action allows you to output these functions calculated on a grid using a format that can be read in using gnuplot +and other such plotting programs. The file output using this action will have a header that contains some essential +information about the function plotted and that looks something like this: + +\verbatim +#! FIELDS x y hA1 dhA1_x dhA1_x +#! SET normalisation 2.0000 +#! SET min_x 0.0 +#! SET max_x 3.0 +#! SET nbins_x 100 +#! SET periodic_x false +#! SET min_y 0.0 +#! SET max_y 3.0 +#! SET nbins_y 100 +#! SET periodic_y false +\endverbatim + +The header shown here tells us that we have grid showing the values that a function with two arguments x and y +takes at various points in our cell. The lines beheath the first line then tell us a little bit about these two +input arguments. + +The remaining lines of the file give us information on the positions of our grid points and the value the function and +its partial derivatives with respect to x and y. If the header is as above a list of values of the function that have +x=0 and 100 values of y between 0.0 and 3.0 will be provided. This block of data will be followed with a blank line. +There will then be a second block of values which will all have been evaluated the same value of x and all possible values +for y. This block is then followed by a blank line again and this pattern continues until all points of the grid have been covered. + \par Examples +The following input monitors two torsional angles during a simulation +and outputs a continuos histogram as a function of them at the end of the simulation. +\verbatim +TORSION ATOMS=1,2,3,4 LABEL=r1 +TORSION ATOMS=2,3,4,5 LABEL=r2 +HISTOGRAM ... + ARG=r1,r2 + GRID_MIN=-3.14,-3.14 + GRID_MAX=3.14,3.14 + GRID_BIN=200,200 + BANDWIDTH=0.05,0.05 + LABEL=hh +... HISTOGRAM + +DUMPGRID GRID=hh FILE=histo +\endverbatim + +The following input monitors two torsional angles during a simulation +and outputs a discrete histogram as a function of them at the end of the simulation. +\verbatim +TORSION ATOMS=1,2,3,4 LABEL=r1 +TORSION ATOMS=2,3,4,5 LABEL=r2 +HISTOGRAM ... + ARG=r1,r2 + USE_ALL_DATA + KERNEL=DISCRETE + GRID_MIN=-3.14,-3.14 + GRID_MAX=3.14,3.14 + GRID_BIN=200,200 + LABEL=hh +... HISTOGRAM + +DUMPGRID GRID=hh FILE=histo +\endverbatim + +The following input monitors two torsional angles during a simulation +and outputs the histogram accumulated thus far every 100000 steps. +\verbatim +TORSION ATOMS=1,2,3,4 LABEL=r1 +TORSION ATOMS=2,3,4,5 LABEL=r2 +HISTOGRAM ... + ARG=r1,r2 + GRID_MIN=-3.14,-3.14 + GRID_MAX=3.14,3.14 + GRID_BIN=200,200 + BANDWIDTH=0.05,0.05 + LABEL=hh +... HISTOGRAM + +DUMPGRID GRID=hh FILE=histo STRIDE=100000 +\endverbatim + +The following input monitors two torsional angles during a simulation +and outputs a separate histogram for each 100000 steps worth of trajectory. +Notice how the CLEAR keyword is used here and how it is not used in the +previous example. + +\verbatim +TORSION ATOMS=1,2,3,4 LABEL=r1 +TORSION ATOMS=2,3,4,5 LABEL=r2 +HISTOGRAM ... + ARG=r1,r2 CLEAR=100000 + GRID_MIN=-3.14,-3.14 + GRID_MAX=3.14,3.14 + GRID_BIN=200,200 + BANDWIDTH=0.05,0.05 + GRID_WFILE=histo + LABEL=hh +... HISTOGRAM + +DUMPGRID GRID=hh FILE=histo STRIDE=100000 +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/gridtools/FindContour.cpp b/src/gridtools/FindContour.cpp index 45d3d7416a6b45c6dbd9a7746f73354a4697cc2c..d847af1bdc4a9966de96ee280c7e9c8cbed0ddfa 100644 --- a/src/gridtools/FindContour.cpp +++ b/src/gridtools/FindContour.cpp @@ -26,8 +26,63 @@ /* Find an isocontour in a smooth function. +As discussed in the part of the manual on \ref Analysis PLUMED contains a number of tools that allow you to calculate +a function on a grid. The function on this grid might be a \ref HISTOGRAM as a function of a few collective variables +or it might be a phase field that has been calcualted using \ref MULTICOLVARDENS. If this function has one or two input +arguments it is relatively straightforward to plot the function. If by contrast the data has a three or more dimensions +it can be difficult to visualize. + +This action provides one tool for visualizing these functions. It can be used to search for a set of points on a contour +where the function takes a particular values. In other words, for the function \f$f(x,y)\f$ this action would find a set +of points \f$\{x_c,y_c\}\f$ that have: + +\f[ +f(x_c,y_c) - c = 0 +\f] + +where \f$c\f$ is some constant value that is specified by the user. The points on this contour are detected using a variant +on the marching squares or marching cubes algorithm, which you can find information on here: + +https://en.wikipedia.org/wiki/Marching_squares +https://en.wikipedia.org/wiki/Marching_cubes + +As such, and unlike \ref FIND_CONTOUR_SURFACE or \ref FIND_SPHERICAL_CONTOUR, the function input to this action can have any dimension. +Furthermore, the topology of the contour will be determined by the algorithm and does not need to be specified by the user. + \par Examples +The input below allows you to calculate something akin to a Willard-Chandler dividing surface \cite wcsurface. +The simulation cell in this case contains a solid phase and a liquid phase. The Willard-Chandler surface is the +surface that separates the parts of the box containing the solid from the parts containing the liquid. To compute the position +of this surface the \ref FCCUBIC symmetry function is calculated for each of the atoms in the system from on the geometry of the +atoms in the first coordination sphere of each of the atoms. These quantities are then transformed using a switching function. +This procedure generates a single number for each atom in the system and this quantity has a value of one for atoms that are in +parts of the box that resemble the solid structure and zero for atoms that are in parts of the box that resemble the liquid. +The position of a virtual atom is then computed using \ref CENTER_OF_MULTICOLVAR and a phase field model is constructed using +\ref MULTICOLVARDENS. These procedure ensures that we have a continuous function that gives a measure of the average degree of +solidness at each point in the simulation cell. The Willard-Chandler dividing surface is calculated by finding a a set of points +at which the value of this phase field is equal to 0.5. This set of points is output to file called mycontour.dat. A new contour +is found on every single step for each frame that is read in. + +\verbatim +UNITS NATURAL +FCCUBIC ... + SPECIES=1-96000 SWITCH={CUBIC D_0=1.2 D_MAX=1.5} + ALPHA=27 PHI=0.0 THETA=-1.5708 PSI=-2.35619 LABEL=fcc +... FCCUBIC + +tfcc: MTRANSFORM_MORE DATA=fcc SWITCH={SMAP R_0=0.5 A=8 B=8} +center: CENTER_OF_MULTICOLVAR DATA=tfcc + +MULTICOLVARDENS ... + DATA=tfcc ORIGIN=center DIR=xyz LABEL=dens + NBINS=80,80,80 BANDWIDTH=1.0,1.0,1.0 STRIDE=25 + LABEL=dens STRIDE=1 CLEAR=1 +... MULTICOLVARDENS + +FIND_CONTOUR GRID=dens CONTOUR=0.5 FILE=mycontour.dat +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/gridtools/FindContourSurface.cpp b/src/gridtools/FindContourSurface.cpp index 07f9a42ccf3f5fd7b15812ddfee0ec2777067d8a..070a2cab52931036d4b2339dadd1385d8d98be8b 100644 --- a/src/gridtools/FindContourSurface.cpp +++ b/src/gridtools/FindContourSurface.cpp @@ -24,10 +24,60 @@ //+PLUMEDOC GRIDANALYSIS FIND_CONTOUR_SURFACE /* -Find an isocontour by searching along either the x, y or direction. +Find an isocontour by searching along either the x, y or z direction. + +As discussed in the part of the manual on \ref Analysis PLUMED contains a number of tools that allow you to calculate +a function on a grid. The function on this grid might be a \ref HISTOGRAM as a function of a few collective variables +or it might be a phase field that has been calcualted using \ref MULTICOLVARDENS. If this function has one or two input +arguments it is relatively straightforward to plot the function. If by contrast the data has a three dimensions it can be +difficult to visualize. + +This action provides one tool for visualizing these functions. It can be used to search for a set of points on a contour +wher the function takes a particular value. In other words, for the function \f$f(x,y,z)\f$ this action would find a set +of points \f$\{x_c,y_c,z_c\}\f$ that have: + +\f[ +f(x_c,y_c,z_c) - c = 0 +\f] + +where \f$c\f$ is some constant value that is specified by the user. The points on this contour are find by searching along lines +that run parallel to the \f$x\f$, \f$y\f$ or \f$z\f$ axis of the simulation cell. The result is, therefore, a two dimensional +function evaluated on a grid that gives us the height of the interface as a function of two coordinates. + +It is important to note that this action can only be used to detect countours in three dimensional functions. In addition, this action will fail to +find the full set of contour points if the contour does not have the same topology as an infinite plane. If you are uncertain that the isocontours in your +function have the appropriate topology you should use \ref FIND_CONTOUR in place of \ref FIND_CONTOUR_SURFACE. + \par Examples +The input shown below was used to analyse the results from a simulation of an interface between solid and molten Lennard Jones. The interface between +the solid and the liquid was set up in the plane perpendicular to the \f$z\f$ direction of the simulation cell. The input below calculates something +akin to a Willard-Chandler dividing surface \cite wcsurface between the solid phase and the liquid phase. There are two of these interfaces within the +simulation box because of the periodic boundary conditions but we were able to determine that one of these two surfaces lies in a particular part of the +simulation box. The input below detects the height profile of one of these two interfaces. It does so by computing a phase field average of the +\ref FCCUBIC symmetry function using the \ref MULTICOLVARDENS action. Notice that we use the fact that we know roughly where the interface is when specifying +how this phase field is to be calculated and specify the region over the \f$z\f$-axis in which we are going to search for the phase field in the line defining +the \ref MULTICOLVARDENS. Once we have calculated the phase field we search for contour points on the lines that run parallel to the \f$z\f$-direction of the cell +box using the FIND_CONTOUR_SURFACE command. The final result is a \f$14 \times 14\f$ grid of values for the height of the interface as a function of the \f$(x,y)\f$ +position. This grid is then output to a file called contour2.dat. + +Notice that the commands below calculate the instantaneous position of the surface separating the solid and liquid and that as such the accumulated average is cleared +on every step. + +\verbatim +UNITS NATURAL +FCCUBIC ... + SPECIES=1-96000 SWITCH={CUBIC D_0=1.2 D_MAX=1.5} + ALPHA=27 PHI=0.0 THETA=-1.5708 PSI=-2.35619 LABEL=fcc +... FCCUBIC + +dens2: MULTICOLVARDENS DATA=fcc ORIGIN=1 DIR=xyz NBINS=14,14,50 ZREDUCED ZLOWER=6.0 ZUPPER=11.0 BANDWIDTH=1.0,1.0,1.0 CLEAR=1 + +ss2: FIND_CONTOUR_SURFACE GRID=dens2 CONTOUR=0.42 SEARCHDIR=z STRIDE=1 CLEAR=1 +DUMPGRID GRID=ss2 FILE=contour2.dat FMT=%8.4f STRIDE=1 +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/gridtools/FindSphericalContour.cpp b/src/gridtools/FindSphericalContour.cpp index ab494a748c0217ad2d8e5ae08d595a3cb563dac8..0fa15f3bca72f097c5356a78a2480c8bddc58f54 100644 --- a/src/gridtools/FindSphericalContour.cpp +++ b/src/gridtools/FindSphericalContour.cpp @@ -27,8 +27,79 @@ /* Find an isocontour in a three dimensional grid by searching over a Fibonacci sphere. +As discussed in the part of the manual on \ref Analysis PLUMED contains a number of tools that allow you to calculate +a function on a grid. The function on this grid might be a \ref HISTOGRAM as a function of a few collective variables +or it might be a phase field that has been calcualted using \ref MULTICOLVARDENS. If this function has one or two input +arguments it is relatively straightforward to plot the function. If by contrast the data has a three dimensions it can be +difficult to visualize. + +This action provides one tool for visualizing these functions. It can be used to search for a set of points on a contour +wher the function takes a particular value. In other words, for the function \f$f(x,y,z)\f$ this action would find a set +of points \f$\{x_c,y_c,z_c\}\f$ that have: + +\f[ +f(x_c,y_c,z_c) - c = 0 +\f] + +where \f$c\f$ is some constant value that is specified by the user. The points on this contour are find by searching along a +set of equally spaced radii of a sphere that centered at on particular, user-speciified atom or virtual atom. To ensure that +these search radii are equally spaced on the surface of the sphere the search directions are generated by using a fibonacci +spiral projected on a sphere. In other words, the search directions are given by: + +\f[ +\mathbf{r}_i = \left( +\begin{matrix} +\sqrt{1 - y^2} \cos(\phi) \\ +\frac{2i}{n} - 1 + \frac{1}{n} \\ +\sqrt{1 - y^2} \sin(\phi) +\end{matrix} +\right) +\f] + +where \f$y\f$ is the quantity second component of the vector defined above, \f$n\f$ is the number of directions to look in and \f$\phi\f$ is + +\f[ +\phi = \mod(i + R, n) \pi ( 3 - \sqrt{5} ) +\f] + +where \f$R\f$ is a random variable between 0 and \f$n-1\f$ that is generated during the read in of the input file and that is fixed during +the whole calculation. + +It is important to note that this action can only be used to detect countours in three dimensional functions. In addition, this action will fail to +find the full set of contour points if the contour does not have the same topology as a sphere. If you are uncertain that the isocontours in your +function have a spherical topology you should use \ref FIND_CONTOUR in place of \ref FIND_SPHERICAL_CONTOUR. + \par Examples +The following input demonstrates how this action can be used. The input here is used to study the shape of a droplet that has been formed during the +condensation of Lennard Jones from the vapour. The input below achieves this by calculating the coordination numbers of all the atoms within the gas. +Obviously, those atoms within the droplet will have a large value for the coordination number while the isolated atoms in the gas will have a low value. +As such we can detect the sizes of the droplets by constructing a \ref CONTACT_MATRIX whose \f$ij\f$ element tells us whether atom \f$i\f$ and atom \f$j\f$ +have coordination number that is greater that two. The atoms within the various droplets within the system can then be found by performing a +\ref DFSCLUSTERING on this matrix to detect the connected components. We can take the largest of these connected components and find the center of the droplet +by exploiting the functionality within \ref CENTER_OF_MULTICOLVAR. We can then construct a phase field based on the positions of the atoms in the largest +cluster and the values of the coordination numbers of these atoms. The final line in the input then finds the a set of points on the dividing surface that separates +teh droplet from the surrounding gas. The value of the phase field on this isocontour is equal to 0.75. + +\verbatim +# Calculate coordination numbers +c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0} +# Select coordination numbers that are more than 2.0 +cf: MFILTER_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM +# Build a contact matrix +mat: CONTACT_MATRIX ATOMS=cf SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0} +# Find largest cluster +dfs: DFSCLUSTERING MATRIX=mat +clust1: CLUSTER_PROPERTIES CLUSTERS=dfs CLUSTER=1 +# Find center of largest cluster +trans1: MTRANSFORM_MORE DATA=clust1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM +cent: CENTER_OF_MULTICOLVAR DATA=trans1 +# Calculate the phase field of the coordination +dens: MULTICOLVARDENS DATA=trans1 ORIGIN=cent DIR=xyz NBINS=30,30,30 BANDWIDTH=2.0,2.0,2.0 +# Find the isocontour around the nucleus +FIND_SPHERICAL_CONTOUR GRID=dens CONTOUR=0.85 INNER_RADIUS=10.0 OUTER_RADIUS=40.0 FILE=mysurface.xyz UNITS=A PRECISION=4 NPOINTS=100 +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/gridtools/GridVessel.cpp b/src/gridtools/GridVessel.cpp index 750b06c8e7767136e53a4c6b13432ee32c873111..82a6a6ce68bf72c9f0b7099bbc75cff1342988af 100644 --- a/src/gridtools/GridVessel.cpp +++ b/src/gridtools/GridVessel.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2015,2016 The plumed team + Copyright (c) 2015-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -139,6 +139,7 @@ void GridVessel::getIndices( const std::vector<double>& point, std::vector<unsig for(unsigned i=0;i<dimension;++i){ indices[i]=std::floor( (point[i] - min[i])/dx[i] ); if( pbc[i] ) indices[i]=indices[i]%nbin[i]; + else if( indices[i]>nbin[i] ) plumed_merror("point is outside grid range"); } } @@ -200,6 +201,11 @@ void GridVessel::setGridElement( const unsigned& ipoint, const unsigned& jelemen setDataElement( nper*ipoint + jelement, value ); } +void GridVessel::addToGridElement( const unsigned& ipoint, const unsigned& jelement, const double& value ){ + plumed_dbg_assert( bounds_set && ipoint<npoints && jelement<nper ); + addDataElement( nper*ipoint + jelement, value ); +} + void GridVessel::calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const { plumed_dbg_assert( myvals.getNumberOfValues()==(nper+1) ); for(unsigned i=0;i<nper;++i) buffer[bufstart + nper*current + i] += myvals.get(i+1); diff --git a/src/gridtools/GridVessel.h b/src/gridtools/GridVessel.h index a0aacf47c6090866749bdac0d5d4eb14db760450..6fdf49b732ea3f515bf20c8887f3937062612faa 100644 --- a/src/gridtools/GridVessel.h +++ b/src/gridtools/GridVessel.h @@ -89,10 +89,10 @@ public: void getIndices( const unsigned& index, std::vector<unsigned>& indices ) const ; /// Get the indices of a particular point void getIndices( const std::vector<double>& point, std::vector<unsigned>& indices ) const ; - /// Operations on one of the elements of grid point i void setGridElement( const unsigned&, const unsigned&, const double& ); - +/// Add data to an element of the grid + void addToGridElement( const unsigned& ipoint, const unsigned& jelement, const double& value ); /// Operations on one of the elements of grid point specified by vector double getGridElement( const std::vector<unsigned>&, const unsigned& ) const ; void setGridElement( const std::vector<unsigned>&, const unsigned&, const double& ); diff --git a/src/gridtools/HistogramOnGrid.cpp b/src/gridtools/HistogramOnGrid.cpp index b227ef6937502ac810709a61980824d64ab7e0e5..50962b9168d6bc8bae549874b724bd5ed01750b7 100644 --- a/src/gridtools/HistogramOnGrid.cpp +++ b/src/gridtools/HistogramOnGrid.cpp @@ -102,7 +102,7 @@ void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st KernelFunctions* kernel=getKernelAndNeighbors( point, num_neigh, neighbors ); if( !kernel ){ - plumed_dbg_assert( num_neigh==1 ); + plumed_dbg_assert( num_neigh==1 ); der.resize(0); accumulate( neighbors[0], weight, 1.0, der, buffer ); } else { std::vector<Value*> vv( getVectorOfValues() ); diff --git a/src/gridtools/InterpolateGrid.cpp b/src/gridtools/InterpolateGrid.cpp index 4d454fed69633b7a7d38be78eb1c414f1790ea1c..f35f10de8c62eebc40bc0780c3f7639a28590db2 100644 --- a/src/gridtools/InterpolateGrid.cpp +++ b/src/gridtools/InterpolateGrid.cpp @@ -28,8 +28,23 @@ /* Interpolate a smooth function stored on a grid onto a grid with a smaller grid spacing. +This action takes a function evaluated on a grid as input and can be used to interpolate the values of that +function on to a finer grained grid. The interpolation within this algorithm is done using splines. + \par Examples +The input below can be used to postprocess a trajectory. It calculates a \ref HISTOGRAM as a function the +distance between atoms 1 and 2 using kernel density estimation. During the calculation the values of the kernels +are evaluated at 100 points on a uniform grid between 0.0 and 3.0. Prior to outputting this function at the end of the +simulation this function is interpolated onto a finer grid of 200 points between 0.0 and 3.0. + +\verbatim +x: DISTANCE ATOMS=1,2 +hA1: HISTOGRAM ARG=x GRID_MIN=0.0 GRID_MAX=3.0 GRID_BIN=100 BANDWIDTH=0.1 +ii: INTERPOLATE_GRID GRID=hA1 GRID_BIN=200 +DUMPGRID GRID=ii FILE=histo.dat +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/lib/Makefile b/src/lib/Makefile index 8117c19548d5dd60a49ba9457ac089e0ded127de..3b3cf1904bbd405a4a7de9cdb5c90932c364ad77 100644 --- a/src/lib/Makefile +++ b/src/lib/Makefile @@ -179,7 +179,7 @@ endif # patch file for cross compiling cp install/plumed-patch "$(DESTDIR)$(bindir)/$(program_name)-patch" # config file for cross compiling - cp install/plumed-patch "$(DESTDIR)$(bindir)/$(program_name)-config" + cp install/plumed-config "$(DESTDIR)$(bindir)/$(program_name)-config" # copy include files for cmake and make # we leave it in src/lib/ for backward compatibility cp install/Plumed.cmake* "$(DESTDIR)$(libdir)/$(program_name)/src/lib/" diff --git a/src/maketools/make.module b/src/maketools/make.module index 1e7a9e54ab8ad051e95cf193ed3980f09a9aaa1e..6e846e04947f5fbcc668dbfeceda785aca474b93 100644 --- a/src/maketools/make.module +++ b/src/maketools/make.module @@ -86,6 +86,10 @@ plumedcheck: codecheck: ../maketools/codecheck --local +.PHONY: astyle +astyle: + cd ../ ; ./astyle.sh $(CURDIR) + # generic makefile rules diff --git a/src/maketools/plumedcheck b/src/maketools/plumedcheck index f9ebaafd555831ff8ddc77a17cdff3c7b719230f..751a07db36b0d7db9b18261ad9fd3b9d9e5859e0 100755 --- a/src/maketools/plumedcheck +++ b/src/maketools/plumedcheck @@ -1,4 +1,18 @@ #! /bin/bash +# vim: ft=awk + +# DOC: \page Plumedcheck Validating syntax with plumedcheck +# DOC: +# DOC: Here is a list of coding rules that are enforced by the plumedcheck script. +# DOC: These rules are necessary to be sure that the codebase is consistent. +# DOC: Code not satisfying these rules will make the automatic test on travis-ci fail. +# DOC: In the following we provide a list of errors that are detected automatically, +# DOC: together with a short explanation of the reason we consider these as errors. +# DOC: The names used are the same ones reported by plumedcheck. +# DOC: The `plumedcheck` script can be used as is, but the simplest way to obtain a report +# DOC: is to go to the `buildroot/src` directory and type `make plumedcheck`. +# DOC: In case you think you have a valid reason for a code not passing the check +# DOC: to be merged, please contact the developers. TEMP=$(mktemp) @@ -99,6 +113,22 @@ BEGIN{ deprecated_headers["stdlib.h"]=1 deprecated_headers["string.h"]=1 deprecated_headers["tgmath.h"]=1 + +# list of allowed module types + allowed_module_types["always"]=1 + allowed_module_types["default-on"]=1 + allowed_module_types["default-off"]=1 + +# list of "outer modules", that is those +# that are not included in the kernel library + outer_modules["wrapper"]=1 + outer_modules["main"]=1 + +# list of "core modules", that is those for which +# a specific module namespace is not required + core_modules["core"]=1 + core_modules["tools"]=1 + core_modules["reference"]=1 } # for each input file @@ -131,6 +161,11 @@ BEGINFILE{ if((getline < path > 0) ){ module_type[module]=$0 information("module_type","module " module " has type '" module_type[module] "'" ); +# DOC: :wrong_module_type: +# DOC: Module type as indicated in the `module.type` file located in the module directory is not valid. +# DOC: The admitted types are: `default-on`, which means the module is on by default, `default-off`, which means that +# DOC: they should be explicitly enabled, and `always`, which means they are always required. + if(!(module_type[module] in allowed_module_types)) error("wrong_module_type","module " module " has a wrong module type '" module_type[module] "'"); } } } @@ -159,6 +194,12 @@ BEGINFILE{ # detect copyright lines if($0=="/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++") in_copyright=1; # check direct inclusion of headers that would bypass module dependencies +# DOC: :include_dots: +# DOC: It is considered an error to include a file using a path starting with `..`. +# DOC: The reason is that this would allow to include PLUMED modules that have not been +# DOC: explicitly declared in the Makefile (e.g. using `#include "../tools/Vector.h"`). +# DOC: This might result in undetected dependences between the modules, which means that +# DOC: by enabling some set of modules one would result in a non-linkable library. if(match($0,"^# *include +\\\"\\.\\.")) error("include_dots","cannot include files using .. path"); # check if there is anything behind copyright and preprocessor commands @@ -177,12 +218,39 @@ BEGINFILE{ # } # } -# check if deprecated headers are included - if(match($0,"^# *include +<[^>]+>.*$")){ +# check #include <file> + if(!in_doxygen && match($0,"^# *include +<[^>]+>.*$")){ h=$0 sub("^# *include +<","",h) sub(">.*$","",h) +# check if deprecated headers are included +# DOC: :deprecated_headers: +# DOC: There is a list of headers that have been deprecated in C++ and should not be +# DOC: included. These headers should be replaced with their equivalent from the stdlib. +# DOC: E.g., use `#include <cstdlib>` instead of `#include <stdlib.h>`. Notice that +# DOC: using the modern header all the functions are declared inside the `std` namespace. if(h in deprecated_headers) error("deprecated_header","including deprecated header " h); +# DOC: :external_header: (style) +# DOC: Header files should possibly not include other header files from external libraries. +# DOC: Indeed, once PLUMED is installed, if paths are not set correctly the include files of the other libraries +# DOC: might not be reachable anymore. This is only a stylistic warning now. Notice that +# DOC: with the current implementation of class Communicator it is necessary to include +# DOC: `mpi.h` in a header file. + if(filetype=="header" && h~"\\.h") style("external_header","including external header " h " in a header file"); + } + +# check #include "file" + if(!in_doxygen && match($0,"^# *include +\"[^\"]+\".*$")){ + h=$0 + sub("^# *include +\"","",h) + sub("\".*$","",h) +# check if a .inc file, which is temporary and not installed, is included in a header file. +# this might create inconsistencies in the installed plumed header files. +# DOC: :non_h_header: +# DOC: Files with `.inc` extension are generated by PLUMED while it is compiled and are +# DOC: not installed. They should not be directly included in header files, otherwise +# DOC: those header files could be not usable once PLUMED is installed. + if(filetype=="header" && h!~"\\.h") error("non_h_header","including non '.h' file " h " in a header file"); } # check if namespace PLMD is present @@ -197,7 +265,9 @@ BEGINFILE{ sub("^ *PLUMED_REGISTER_ACTION\\(.*, *[\"]","",action); sub("[\"].*$","",action); information("registered_action","action " action); - if(action in registered_actions) error("multi_registered","action " action " already registered at "registered_actions[action]); +# DOC: :multi_registered_action: +# DOC: Each action should be registered (with `PLUMED_REGISTER_ACTION`) once and only once. + if(action in registered_actions) error("multi_registered_action","action " action " already registered at "registered_actions[action]); registered_actions[action]=FILENAME ":" FNR; } @@ -207,16 +277,57 @@ BEGINFILE{ sub("^ *PLUMED_REGISTER_CLTOOL\\(.*, *[\"]","",cltool); sub("[\"].*$","",cltool); information("registered_cltool","cltool " cltool); - if(cltool in registered_cltools) error("multi_registered","cltool " cltool " already registered at "registered_cltools[cltool]); +# DOC: :multi_registered_cltool: +# DOC: Each cltool should be registered (with `PLUMED_REGISTER_CLTOOL`) once and only once. + if(cltool in registered_cltools) error("multi_registered_cltool","cltool " cltool " already registered at "registered_cltools[cltool]); registered_cltools[cltool]=FILENAME ":" FNR; } +# take note of registered vessels + if(match($0,"^ *PLUMED_REGISTER_VESSEL")){ + vessel=$0 + sub("^ *PLUMED_REGISTER_VESSEL\\(.*, *[\"]","",vessel); + sub("[\"].*$","",vessel); + information("registered_vessel","vessel " vessel); +# DOC: :multi_registered_vessel: +# DOC: Each vessel should be registered (with `PLUMED_REGISTER_VESSEL`) once and only once. + if(vessel in registered_vessels) error("multi_registered_vessel","vessel " vessel " already registered at "registered_vessels[vessel]); + registered_vessels[vessel]=FILENAME ":" FNR; + } + +# take note of registered metrics + if(match($0,"^ *PLUMED_REGISTER_METRIC")){ + metric=$0 + sub("^ *PLUMED_REGISTER_METRIC\\(.*, *[\"]","",metric); + sub("[\"].*$","",metric); + information("registered_metric","metric " metric); +# DOC: :multi_registered_metric: +# DOC: Each metric should be registered (with `PLUMED_REGISTER_METRIC`) once and only once. + if(metric in registered_metrics) error("multi_registered_metric","metric " metric " already registered at "registered_metrics[metric]); + registered_metrics[metric]=FILENAME ":" FNR; + } + # take note of documented actions or cltools if(match($0,"^//[+]PLUMEDOC ")){ doc=$NF; - information("documented","doc " doc); +# DOC: :multi_doc: +# DOC: An action or cltool should be documented once and only once. Notice that because of the +# DOC: way the manual is generated, a cltool cannot have the same name of an action. if(doc in plumed_doc) error("multi_doc","doc " doc " already at "plumed_doc[action]); plumed_doc[doc]=FILENAME ":" FNR; + switch($(NF-1)){ + case "TOOLS": + plumed_doc_cltools[doc]=FILENAME ":" FNR; + information("documented_cltool","doc " doc); + break; + case "INTERNAL": + plumed_doc_internal[doc]=FILENAME ":" FNR; + information("documented_internal","doc " doc); + break; + default: + plumed_doc_action[doc]=FILENAME ":" FNR; + information("documented_action","doc " doc); + } } # check if, besides the \par Examples text, there is a verbatim command @@ -235,6 +346,12 @@ BEGINFILE{ if(match($0,guard)) found_guard_ifdef=1 # check that "using namespace" statements are not used in header files +# DOC: :using_namespace_in_header: +# DOC: A statement `using namespace` in header files is considered bad practice. Indeed, this would imply that +# DOC: any other file including that header file would be using the same namespace. +# DOC: This is true also for `std` namespace, and that's why you typically find full specifications +# DOC: such as `std::string` in header files. In source files you are free to use `using namespace PLMD` and/or +# DOC: `using namespace std` if you like, since these commands will only affect the source file where they are used. if(filetype=="header" && match($0,"using *namespace") && !in_plumed_doc && !in_doxygen) error("using_namespace_in_header","using namespace statement in header file") } @@ -244,11 +361,20 @@ BEGINFILE{ sub("__PLUMED_HAS_","",string); if(filetype=="autoconf"){ # take note of defined HAS macros - information("defined_has",string); + if(plumed_definehas_file[string,FILENAME]!="used") information("defined_has",string); + plumed_definehas_file[string,FILENAME]="used"; plumed_definehas[string]=FILENAME ":" FNR; } else { # take note of used HAS macros - information("used_has",string); + if(plumed_usehas_file[string,FILENAME]!="used") information("used_has",string); +# DOC: :used_has_in_header: (style) +# DOC: Using `__PLUMED_HAS_SOMETHING` macros in headers should be avoided since +# DOC: it could make it difficult to make sure the same macros are correctly defined +# DOC: when using PLUMED as a library. This is only a stylistic warning now. Notice that +# DOC: with the current implementation of class Communicator it is necessary to include +# DOC: `mpi.h` in a header file and thus to use `__PLUMED_HAS_MPI`. + if(plumed_usehas_file[string,FILENAME]!="used" && filetype=="header") style("used_has_in_header",string); + plumed_usehas_file[string,FILENAME]="used"; plumed_usehas[string]=FILENAME ":" FNR; } } @@ -267,21 +393,28 @@ BEGINFILE{ # at the end of each file: ENDFILE{ # check for namespaces -# this is done only for non-trivial files (i.e. we skip files that just include an header) -# we also skip special modules wrapper and main here, which do not define PLMD namespace - if(found_non_preprocessor_lines && (filetype=="source" || filetype=="header") && module!="wrapper" && module!="main" ){ + if(found_non_preprocessor_lines && (filetype=="source" || filetype=="header") && !(module in outer_modules) ){ +# DOC: :missing_namespace_plmd: +# DOC: Every source file should contain a `PLMD` namespace. +# DOC: Notice that files in the "outer modules" `wrapper` and `main`, that is those that +# DOC: are not included in the kernel library, are exempted from this rule. if(!found_namespace_plmd) error("missing_namespace_plmd","missing PLMD namespace"); -# files belonging to "core modules" are not supposed to have a module namespace - if(module!="core" && module!="tools" && module!="reference"){ - # this can be done only if module name is known: - if(module && !found_namespace_module) error("missing_namespace_module","missing " module " namespace") - } +# DOC: :missing_namespace_module: +# DOC: Every source file should contain a sub namespace with the same name of the module itself. +# DOC: Notice that there are important exceptions to this rule: +# DOC: - "outer modules" `wrapper` and `main`, that are not included in the kernel library. +# DOC: - "core modules" that are part of the core of PLUMED. Since the classes implemented here are +# DOC: widely used within PLUMED, they are directly defined in the PLMD namespace. + if(module && !(module in core_modules) && !found_namespace_module) error("missing_namespace_module","missing " module " namespace") } -# check if header guard is present -# check is done only if module is known since module name is used to build the macro name if(filetype=="header"){ - # this can be done only if module name is known: +# this can be done only if module name is known: +# DOC: :missing_guard: +# DOC: Every header file should contain a proper guard to avoid double inclusion. +# DOC: The format of the guard is fixed and should be `__PLUMED_modulename_filename_h`, where +# DOC: `modulename` is the name of the module and `filename` is the name of the file, without suffix. +# DOC: This choice makes guards unique within the whole codebase. if(module && !found_guard_ifdef) error("missing_guard","missing ifndef guard"); } @@ -297,11 +430,18 @@ ENDFILE{ if((getline < cppfile < 0)) notfound=1 } if(notfound){ +# DOC: :non_existing_cpp: +# DOC: For every header file there should exist a corresponding source file with the same name. +# DOC: Notice that dummy headers that only include another header or which only define preprocessor +# DOC: macros are exempted from this rule. error("non_existing_cpp","file " file " is a header but there is no corresponding source"); } while((getline < cppfile)>=0){ if(match($0,"^ *#include")){ sub("^ *#include",""); +# DOC: :non_included_h: +# DOC: The source file corresponding to a header file (that is: with the same name) should include it as the first included file. +# DOC: This is to make sure that all the header files that we install can be individually included and compiled. if($1!="\"" file "\"") error("non_included_h","file " file " is a header but " cppfile " does not include it as first include"); break; } @@ -318,39 +458,71 @@ END{ # this is required to properly report messages global_check=1 -# check that all registered actions were documented for(action in registered_actions){ - if(!(action in plumed_doc)){ + if(!(action in plumed_doc_action)){ +# DOC: :undocumented_action: +# DOC: Every action that is registered with `PLUMED_REGISTER_ACTION` should also be documented +# DOC: in a PLUMEDOC page. error("undocumented_action","action " action " at " registered_actions[action] " is not documented") } else if(!(action in provide_examples)){ - error("action_without_examples","action " action " at " plumed_doc[action] " has no example") +# DOC: :action_without_examples: +# DOC: Every action that is registered should contain an `Example` section in its documentation. +# DOC: Notice that if the `Example` section is not added the manual will not show the registered keywords. + error("action_without_examples","action " action " at " plumed_doc_action[action] " has no example") } else if(!(action in provide_verbatim)){ -# this should be made into an error: +# DOC: :action_without_verbatim: +# DOC: Every action that is registered should contain an example in the form of a `verbatim` section. +# DOC: This is currently a stylistic warning since there are many actions not satisfying this requirement. style("action_without_verbatim","action " action " at " provide_examples[action] " has no verbatim") } } -# check that all registered cltools were documented + for(action in plumed_doc_action){ + if(!(action in registered_actions)) +# DOC: :unregistered_action: +# DOC: Every action that is documented should be also registered using `PLUMED_REGISTER_ACTION`. + error("unregistered_action"," action " action " at " plumed_doc_action[action] " is not registered"); + } + for(cltool in registered_cltools){ - if(!(cltool in plumed_doc)){ + if(!(cltool in plumed_doc_cltools)){ +# DOC: :undocumented_cltool: +# DOC: Every cltool that is registered with `PLUMED_REGISTER_CLTOOL` should also be documented +# DOC: in a PLUMEDOC page. error("undocumented_cltool","cltool " cltool " at " registered_cltools[cltool] " is not documented") } else if(!(cltool in provide_examples)){ - error("cltool_without_examples","cltool " cltool " at " plumed_doc[cltool] " has no example") +# DOC: :cltool_without_examples: +# DOC: Every cltool that is registered should contain an `Example` section in its documentation. +# DOC: Notice that if the `Example` section is not added the manual will not show the registered options. + error("cltool_without_examples","cltool " cltool " at " plumed_doc_cltools[cltool] " has no example") } else if(!(cltool in provide_verbatim)){ +# DOC: :cltool_without_verbatim: +# DOC: Every cltool that is registered should contain an example in the form of a `verbatim` section. error("cltool_without_verbatim","cltool " cltool " at " provide_examples[cltool] " has no verbatim") } } -# check that all used __PLUMED_HAS macros have been defined in autoconf + for(cltool in plumed_doc_cltools){ + if(!(cltool in registered_cltools)) +# DOC: :unregistered_cltool: +# DOC: Every cltool that is documented should be also registered using `PLUMED_REGISTER_CLTOOL`. + error("unregistered_cltool"," cltool " cltool " at " plumed_doc_cltools[cltool] " is not registered"); + } + for(has in plumed_usehas){ if(!(has in plumed_definehas)){ +# DOC: :undefined_has: +# DOC: Every macro in the form `__PLUMED_HAS_SOMETHING` that is used in the code +# DOC: should be defined in configure.ac. This check is made to avoid errors with mis-typed macros. error("undefined_has","has " has " at " plumed_usehas[has] " is not defined") } } -# check that all defined __PLUMED_HAS macros have been used in source code for(has in plumed_definehas){ if(!(has in plumed_usehas)){ +# DOC: :unused_has: +# DOC: Every macro in the form `__PLUMED_HAS_SOMETHING` that is defined in configure.ac +# DOC: should be used at least once in the code. This check is made to avoid errors with mis-typed macros. error("unused_has","has " has " at " plumed_definehas[has] " is not used") } } diff --git a/src/mapping/PCAVars.cpp b/src/mapping/PCAVars.cpp index 0446ef802998ed9d070e216b298c8846c1d3d3c6..05979fab85d02840e25d95794eace49b5d1b9476 100644 --- a/src/mapping/PCAVars.cpp +++ b/src/mapping/PCAVars.cpp @@ -256,7 +256,7 @@ mypack(0,0,myvals) } fclose(fp); - if( nfram<2 ) error("no eigenvectors were specified"); + if( nfram<=2 ) error("no eigenvectors were specified"); log.printf(" found %u eigenvectors in file %s \n",nfram-1,reference.c_str() ); // Finish the setup of the mapping object diff --git a/src/mapping/Path.cpp b/src/mapping/Path.cpp index 00b1596c692d3a2af7949793dc98b081e47a8349..ac243032e08d307eb484c1300dd07b2781b6dc0c 100644 --- a/src/mapping/Path.cpp +++ b/src/mapping/Path.cpp @@ -49,6 +49,41 @@ the alternative implementation of path (\ref PATHMSD) which is a bit faster but \par Examples +The following input instructs PLUMED to calculate the values of the path collective variables. The frames that make up this +path are defined in the file all.pdb and all distances are measured using the OPTIMAL metric that is discussed in the manual +page on \ref RMSD. + +\verbatim +p2: PATH REFERENCE=all.pdb LAMBDA=69087 +PRINT ARG=p2.spath,p2.zpath STRIDE=1 FILE=colvar +\endverbatim + +If you wish to use collective variable values in the definition of your path you would use an input file with something like this: + +\verbatim +d1: DISTANCE ATOMS=1,2 +d2: DISTANCE ATOMS=3,4a +p2: PATH REFERENCE=mypath.pdb LAMBDA=2 TYPE=EUCLIDEAN +PRINT ARG=p2.spath,p2.zpath STRIDE=1 FILE=colvar +\endverbatim + +The corresponding pdb file containing the definitions of the frames in the path would then look like this: + +\verbatim +DESCRIPTION: a defintiion of a PATH +REMARK TYPE=EUCLIDEAN +REMARK ARG=d1,d2 +REMARK d1=1.0 d2=1.0 +END +REMARK TYPE=EUCLIDEAN +REMARK ARG=d1,d2 +REMARK d1=2.0 d2=2.0 +END +\endverbatim + +For each frame in the path you must specify the arguments that should be used to calculate the distance between the instantaneous configuration +of the system and the reference configurations together with the values that these arguments take in each of the reference configurations. + */ //+ENDPLUMEDOC diff --git a/src/mapping/PropertyMap.cpp b/src/mapping/PropertyMap.cpp index f20c0f34518ea3c0222bf4128d320067f2642018..d24a46d28b75b5878204cd332d81ee8517bb09b8 100644 --- a/src/mapping/PropertyMap.cpp +++ b/src/mapping/PropertyMap.cpp @@ -42,6 +42,53 @@ the alternative implementation \ref PROPERTYMAP which is a bit faster but which \par Examples +The input shown below can be used to calculate the interpolated values of two properties called X and Y based on the values +that these properties take at a set of reference configurations and using the formula above. For this input the distances +between the reference configurations and the instantaneous configurations are calculated using the OPTIMAL metric that is +discussed at length in the manual pages on \ref RMSD. + +\verbatim +p2: GPROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 +PRINT ARG=p2.X,p2.Y,p2.zpath STRIDE=1 FILE=colvar +\endverbatim + +The additional input file for this calculation, which contains the reference frames and the values of X and Y at these reference +points has the following format. + +\verbatim +REMARK X=1 Y=2 +ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00 +ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00 +ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00 +ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00 +ATOM 8 HL ALA 1 -1.845 0.961 -0.011 1.00 1.00 +ATOM 9 CA ALA 1 -0.003 -0.019 0.021 1.00 1.00 +ATOM 10 HA ALA 1 0.205 -1.051 0.259 1.00 1.00 +ATOM 11 CB ALA 1 0.009 0.135 -1.509 1.00 1.00 +ATOM 15 CRP ALA 1 1.121 0.799 0.663 1.00 1.00 +ATOM 16 OR ALA 1 1.723 1.669 0.043 1.00 1.00 +ATOM 17 NR ALA 1 1.423 0.519 1.941 1.00 1.00 +ATOM 18 HR ALA 1 0.873 -0.161 2.413 1.00 1.00 +ATOM 19 CR ALA 1 2.477 1.187 2.675 1.00 1.00 +END +FIXED +REMARK X=2 Y=3 +ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00 +ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00 +ATOM 6 OL ALA 1 -1.201 -0.849 2.425 1.00 1.00 +ATOM 7 NL ALA 1 -1.296 0.337 0.534 1.00 1.00 +ATOM 8 HL ALA 1 -1.807 0.951 -0.044 1.00 1.00 +ATOM 9 CA ALA 1 0.009 -0.067 0.033 1.00 1.00 +ATOM 10 HA ALA 1 0.175 -1.105 0.283 1.00 1.00 +ATOM 11 CB ALA 1 0.027 0.046 -1.501 1.00 1.00 +ATOM 15 CRP ALA 1 1.149 0.725 0.654 1.00 1.00 +ATOM 16 OR ALA 1 1.835 1.491 -0.011 1.00 1.00 +ATOM 17 NR ALA 1 1.380 0.537 1.968 1.00 1.00 +ATOM 18 HR ALA 1 0.764 -0.060 2.461 1.00 1.00 +ATOM 19 CR ALA 1 2.431 1.195 2.683 1.00 1.00 +END +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/multicolvar/Density.cpp b/src/multicolvar/Density.cpp index 6cfbbb31433d423139cb696bc46e49e4deb19f92..af192ec6e6147fc6abbb29df71ba3f987e98addc 100644 --- a/src/multicolvar/Density.cpp +++ b/src/multicolvar/Density.cpp @@ -41,7 +41,7 @@ The following example calculates the number of atoms in one half of the simulati \verbatim DENSITY SPECIES=1-100 LABEL=d -SUBCELL ARG=d XLOWER=0.0 XUPPER=0.5 LABEL=d1 +AROUND ARG=d XLOWER=0.0 XUPPER=0.5 LABEL=d1 PRINT ARG=d1.* FILE=colvar1 FMT=%8.4f \endverbatim diff --git a/src/multicolvar/Distances.cpp b/src/multicolvar/Distances.cpp index 3f76a877193450820e4a8efa6e98a8258f5a74dd..62927128401ee071683186c9656ceb7283fc66e5 100644 --- a/src/multicolvar/Distances.cpp +++ b/src/multicolvar/Distances.cpp @@ -165,7 +165,7 @@ PLUMED_MULTICOLVAR_INIT(ao) use_link=true; rcut=lt->getCutoff(); } else { vesselbase::Between* bt=dynamic_cast<vesselbase::Between*>( getPntrToVessel(0) ); - if( bt ) use_link=true; rcut=bt->getCutoff(); + if( bt ){ use_link=true; rcut=bt->getCutoff(); } } if( use_link ){ for(unsigned i=1;i<getNumberOfVessels();++i){ diff --git a/src/multicolvar/DumpMultiColvar.cpp b/src/multicolvar/DumpMultiColvar.cpp index eef8b630daad46cea74645492a8999da8b970797..39760fbd46115f710e6ba180e8792cd3072b9808 100644 --- a/src/multicolvar/DumpMultiColvar.cpp +++ b/src/multicolvar/DumpMultiColvar.cpp @@ -163,7 +163,7 @@ void DumpMultiColvar::update(){ const char* defname="X"; const char* name=defname; - Vector apos = mycolv->getCentralAtomPos( mycolv->getTaskCode(i) ); + Vector apos = mycolv->getCentralAtomPos( mycolv->getPositionInFullTaskList(i) ); if( getNumberOfAtoms()>0 ) apos=pbcDistance( getPosition(0), apos ); of.printf(("%s "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz).c_str(),name,lenunit*apos[0],lenunit*apos[1],lenunit*apos[2]); stash->retrieveSequentialValue( i, true, cvals ); diff --git a/src/multicolvar/FilterBetween.cpp b/src/multicolvar/FilterBetween.cpp index 29a163a5e68c918bda085a15e4d96f95d753730b..0b94371b6bd282cd10e0b7f83733b4c275b6a1c2 100644 --- a/src/multicolvar/FilterBetween.cpp +++ b/src/multicolvar/FilterBetween.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2014-2016 The plumed team + Copyright (c) 2014-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -45,7 +45,7 @@ MEAN for \ref MFILTER_BETWEEN one is thus calculating: \mu = \frac{ \sum_i f_i s_i }{ \sum_i f_i} \f] -In this action by contrast the colvar is being transformed by the \ref histogram bead. If one thus calculates a MEAN for +In this action by contrast the colvar is being transformed by the \ref histogrambead. If one thus calculates a MEAN for thia action one computes: \f[ @@ -99,7 +99,7 @@ w_i = \int_a^b K\left( \frac{s - s_i}{w} \right) \f] where \f$a, b\f$ and \f$w\f$ are parameters. If one calculates a function of the set of multicolvars -these weights are included in the calculation. As such if one calculates the MEAN, $f\mu\f$ of a filtered +these weights are included in the calculation. As such if one calculates the MEAN, \f$\mu\f$ of a filtered multicolvar what is computed is the following: \f[ diff --git a/src/multicolvar/FilterLessThan.cpp b/src/multicolvar/FilterLessThan.cpp index 86f178b92f72010fc30c28cd3da1ed780aa22014..e24d8ad23cb62f7f6c52975408f3968be8be7619 100644 --- a/src/multicolvar/FilterLessThan.cpp +++ b/src/multicolvar/FilterLessThan.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2014-2016 The plumed team + Copyright (c) 2014-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -86,7 +86,7 @@ In practise a weight, \f$w_i\f$ is ascribed to each colvar, \f$s_i\f$ calculated and this weight measures the degree to which a colvar is a member of the group. This weight is a number between 0 and 1 that is calculated using a \ref switchingfunction , \f$\sigma\f$. If one calculates a function of the set of multicolvars -these weights are included in the calculation. As such if one calculates the MEAN, $f\mu\f$ of a filtered +these weights are included in the calculation. As such if one calculates the MEAN, \f$\mu\f$ of a filtered multicolvar what is computed is the following: \f[ diff --git a/src/multicolvar/FilterMoreThan.cpp b/src/multicolvar/FilterMoreThan.cpp index 8d85f1b786c9614ebb6f8a1848588007e85fc027..2c0f0e68e6cd88d7284d9d8947c511bf6b674313 100644 --- a/src/multicolvar/FilterMoreThan.cpp +++ b/src/multicolvar/FilterMoreThan.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2014-2016 The plumed team + Copyright (c) 2014-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -37,7 +37,7 @@ MEAN for \ref MFILTER_MORE one is thus calculating: \mu = \frac{ \sum_i [1 - \sigma(s_i) ] s_i }{\sum_i [1 - \sigma(s_i)] } \f] -where $\sigma$ is the \ref switchingfunction. In this action by contrast the colvar is being transformed by the \ref switchingfunction. +where \f$\sigma\f$ is the \ref switchingfunction. In this action by contrast the colvar is being transformed by the \ref switchingfunction. If one thus calculates a MEAN for this action one computes: \f[ @@ -91,7 +91,7 @@ w_i = 1 - \sigma(s_i) \f] If one calculates a function of the set of multicolvars -these weights are included in the calculation. As such if one calculates the MEAN, $f\mu\f$ of a filtered +these weights are included in the calculation. As such if one calculates the MEAN, \f$\mu\f$ of a filtered multicolvar what is computed is the following: \f[ diff --git a/src/multicolvar/InPlaneDistances.cpp b/src/multicolvar/InPlaneDistances.cpp index fc9f07a6387ec46095cd09291ee3d2680b8b05b1..bfd41b10ebcae331ea5333de02dcdcecab5a0f4c 100644 --- a/src/multicolvar/InPlaneDistances.cpp +++ b/src/multicolvar/InPlaneDistances.cpp @@ -38,8 +38,26 @@ namespace multicolvar{ /* Calculate distances in the plane perpendicular to an axis +Each quantity calculated in this CV uses the positions of two atoms, this indices of which are specified using the VECTORSTART and VECTOREND keywords, to specify the +orientation of a vector, \f$\mathbf{n}\f$. The perpendicular distance between this vector and the position of some third atom is then computed using: +\f[ + x_j = |\mathbf{r}_{j}| \sin (\theta_j) +\f] +where \f$\mathbf{r}_j\f$ is the distance between one of the two atoms that define the vector \f$\mathbf{n}\f$ and a third atom (atom \f$j\f$) and where \f$\theta_j\f$ +is the angle between the vector \f$\mathbf{n}\f$ and the vector \f$\mathbf{r}_{j}\f$. The \f$x_j\f$ values for each of the atoms specified using the GROUP keyword are calculated. +Keywords such as MORE_THAN and LESS_THAN can then be used to calculate the number of these quantities that are more or less than a given cutoff. + \par Examples +The following input can be used to calculate the number of atoms that have indices greater than 3 and less than 101 that +are within a cylinder with a radius of 0.3 nm that has its long axis aligned with the vector connecting atoms 1 and 2. + +\verbatim +d1: INPLANEDISTANCES VECTORSTART=1 VECTOREND=2 GROUP=3-100 LESS_THAN={RATIONAL D_0=0.2 R_0=0.1} +PRINT ARG=d1.lessthan FILE=colvar +\endverbatim + + */ //+ENDPLUMEDOC diff --git a/src/multicolvar/MultiColvarBase.cpp b/src/multicolvar/MultiColvarBase.cpp index a4e6bd7f106fe35a5ee78fdfbb85168b018edb32..19bec3bfe1c94ed55f1b42edbd23d83ed03ed596 100644 --- a/src/multicolvar/MultiColvarBase.cpp +++ b/src/multicolvar/MultiColvarBase.cpp @@ -376,8 +376,8 @@ void MultiColvarBase::setupMultiColvarBase( const std::vector<AtomNumber>& atoms bool found=false; unsigned inum; for(unsigned j=0;j<nat1;++j){ if( atom_lab[nat1+i].first>0 && atom_lab[j].first>0 ){ - if( mybasemulticolvars[atom_lab[nat1+i].first-1]->getLabel()==mybasemulticolvars[atom_lab[j].first-1]->getLabel() && - atom_lab[nat1+i].second==atom_lab[j].second ){ found=true; inum=j; break; } + if( mybasemulticolvars[atom_lab[nat1+i].first-1]->getAbsoluteIndexOfCentralAtom(atom_lab[nat1+i].second)== + mybasemulticolvars[atom_lab[j].first-1]->getAbsoluteIndexOfCentralAtom(atom_lab[j].second) ){ found=true; inum=j; break; } } else if( all_atoms[atom_lab[nat1+i].second]==all_atoms[atom_lab[j].second] ){ found=true; inum=j; break; } } // This prevents mistakes being made in colvar setup diff --git a/src/multicolvar/VolumeInCylinder.cpp b/src/multicolvar/VolumeInCylinder.cpp index f152efcc4229a92d24e1c8e35fb2eefe9f63c63d..48c72514b74ea6f5002528db0a84ae935264974a 100644 --- a/src/multicolvar/VolumeInCylinder.cpp +++ b/src/multicolvar/VolumeInCylinder.cpp @@ -54,6 +54,15 @@ When INCYLINDER is used with the \ref DENSITY action the number of atoms in the \par Examples +The input below can be use to calculate the average coordination numbers for those atoms that are within a cylindrical tube +of radius 1.5 nm that is centered on the position of atom 101 and that has its long axis parallel to the z-axis. + +\verbatim +c1: COORDINATIONNUMBER SPECIES=1-100 SWITCH={RATIONAL R_0=0.1} +d2: INCYLINDER ATOM=101 DATA=d1 DIRECTION=Z RADIUS={TANH R_0=1.5} SIGMA=0.1 LOWER=-0.1 UPPER=0.1 MEAN +PRINT ARG=d2.* FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/multicolvar/VolumeInSphere.cpp b/src/multicolvar/VolumeInSphere.cpp index 9e441b2788be2b5b7f237044160b8ed4c947620f..d4f7807fa50321354ac66e90611c31ce109e4173 100644 --- a/src/multicolvar/VolumeInSphere.cpp +++ b/src/multicolvar/VolumeInSphere.cpp @@ -54,6 +54,15 @@ When INCYLINDER is used with the \ref DENSITY action the number of atoms in the \par Examples +The input below can be use to calculate the average coordination numbers for those atoms that are within a sphere +of radius 1.5 nm that is centered on the position of atom 101. + +\verbatim +c1: COORDINATIONNUMBER SPECIES=1-100 SWITCH={RATIONAL R_0=0.1} +d2: INSPHERE ATOM=101 DATA=d1 RADIUS={TANH R_0=1.5} SIGMA=0.1 LOWER=-0.1 UPPER=0.1 MEAN +PRINT ARG=d2.* FILE=colvar +\endverbatim + */ //+ENDPLUMEDOC diff --git a/src/multicolvar/XDistances.cpp b/src/multicolvar/XDistances.cpp index 4843ea5ded03b5bb992d6c73601c7b0d4d7044f0..3e5ef78dbb985d086ac436a3b4d97edd3633446c 100644 --- a/src/multicolvar/XDistances.cpp +++ b/src/multicolvar/XDistances.cpp @@ -85,9 +85,42 @@ values such as the minimum, the number less than a certain quantity and so on. \par Examples -See documentation for \ref XDISTANCES for examples of how to use this command. -You just need to substitute YDISTANCES for XDISTANCES to investigate the y component -rather than the x component. +The following input tells plumed to calculate the y-component of the vector connecting atom 3 to atom 5 and +the y-component of the vector connecting atom 1 to atom 2. The minimum of these two quantities is then +printed +\verbatim +YDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1 +PRINT ARG=d1.min +\endverbatim +(See also \ref PRINT). + + +The following input tells plumed to calculate the y-component of the vector connecting atom 3 to atom 5 and +the y-component of the vector connecting atom 1 to atom 2. The number of values that are +less than 0.1nm is then printed to a file. +\verbatim +YDISTANCES ATOMS1=3,5 ATOMS2=1,2 LABEL=d1 LESS_THAN={RATIONAL R_0=0.1} +PRINT ARG=d1.lt0.1 +\endverbatim +(See also \ref PRINT \ref switchingfunction). + +The following input tells plumed to calculate the y-components of all the distinct vectors that can be created +between atoms 1, 2 and 3 (i.e. the vectors between atoms 1 and 2, atoms 1 and 3 and atoms 2 and 3). +The average of these quantities is then calculated. +\verbatim +YDISTANCES GROUP=1-3 AVERAGE LABEL=d1 +PRINT ARG=d1.average +\endverbatim +(See also \ref PRINT) + +The following input tells plumed to calculate all the vectors connecting the the atoms in GROUPA to the atoms in GROUPB. +In other words the vector between atoms 1 and 2 and the vector between atoms 1 and 3. The number of values +more than 0.1 is then printed to a file. +\verbatim +YDISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1} +PRINT ARG=d1.gt0.1 +\endverbatim +(See also \ref PRINT \ref switchingfunction) */ //+ENDPLUMEDOC @@ -100,9 +133,42 @@ values such as the minimum, the number less than a certain quantity and so on. \par Examples -See documentation for \ref XDISTANCES for examples of how to use this command. -You just need to substitute ZDISTANCES for XDISTANCES to investigate the z component -rather than the x component. +The following input tells plumed to calculate the z-component of the vector connecting atom 3 to atom 5 and +the z-component of the vector connecting atom 1 to atom 2. The minimum of these two quantities is then +printed +\verbatim +ZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1 +PRINT ARG=d1.min +\endverbatim +(See also \ref PRINT). + + +The following input tells plumed to calculate the z-component of the vector connecting atom 3 to atom 5 and +the z-component of the vector connecting atom 1 to atom 2. The number of values that are +less than 0.1nm is then printed to a file. +\verbatim +ZDISTANCES ATOMS1=3,5 ATOMS2=1,2 LABEL=d1 LESS_THAN={RATIONAL R_0=0.1} +PRINT ARG=d1.lt0.1 +\endverbatim +(See also \ref PRINT \ref switchingfunction). + +The following input tells plumed to calculate the z-components of all the distinct vectors that can be created +between atoms 1, 2 and 3 (i.e. the vectors between atoms 1 and 2, atoms 1 and 3 and atoms 2 and 3). +The average of these quantities is then calculated. +\verbatim +ZDISTANCES GROUP=1-3 AVERAGE LABEL=d1 +PRINT ARG=d1.average +\endverbatim +(See also \ref PRINT) + +The following input tells plumed to calculate all the vectors connecting the the atoms in GROUPA to the atoms in GROUPB. +In other words the vector between atoms 1 and 2 and the vector between atoms 1 and 3. The number of values +more than 0.1 is then printed to a file. +\verbatim +ZDISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1} +PRINT ARG=d1.gt0.1 +\endverbatim +(See also \ref PRINT \ref switchingfunction) */ //+ENDPLUMEDOC diff --git a/src/multicolvar/XYDistances.cpp b/src/multicolvar/XYDistances.cpp index a800b57ff1ec20fd641116c7cf9bb02c335a8cdf..ca3dea052295e77d8a9e983803f1c44b8bd827a7 100644 --- a/src/multicolvar/XYDistances.cpp +++ b/src/multicolvar/XYDistances.cpp @@ -39,7 +39,7 @@ values such as the minimum, the number less than a certain quantity and so on. \par Examples The following input tells plumed to calculate the projection of the length of the vector connecting atom 3 -to atom 5 and that is projected in the xy-plane and the projection of the length of the vector +to atom 5 projected in the xy-plane and the projection of the length of the vector the vector connecting atom 1 to atom 2 in the xy-plane. The minimum of these two quantities is then printed \verbatim @@ -59,9 +59,15 @@ values such as the minimum, the number less than a certain quantity and so on. \par Examples -See documentation for \ref XYDISTANCES for examples of how to use this command. -You just need to substitute XZDISTANCES for XYDISTANCES to investigate the xz component -rather than the xy component. +The following input tells plumed to calculate the projection of the length of the vector connecting atom 3 +to atom 5 projected in the xz-plane and the projection of the length of the vector +the vector connecting atom 1 to atom 2 in the xz-plane. The minimum of these two quantities is then +printed +\verbatim +XZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1 +PRINT ARG=d1.min +\endverbatim +(See also \ref PRINT). */ //+ENDPLUMEDOC @@ -74,9 +80,15 @@ values such as the minimum, the number less than a certain quantity and so on. \par Examples -See documentation for \ref XYDISTANCES for examples of how to use this command. -You just need to substitute YZDISTANCES for XYDISTANCES to investigate the yz component -rather than the xy component. +The following input tells plumed to calculate the projection of the length of the vector connecting atom 3 +to atom 5 in the yz-plane and the projection of the length of the vector +the vector connecting atom 1 to atom 2 in the yz-plane. The minimum of these two quantities is then +printed +\verbatim +YZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1 +PRINT ARG=d1.min +\endverbatim +(See also \ref PRINT). */ //+ENDPLUMEDOC diff --git a/src/reference/MultiDomainRMSD.cpp b/src/reference/MultiDomainRMSD.cpp index 703af4ae65741cfdd9b5030a1f450a184601ed7e..b66a620ee606ec0a8697de1d21426f20e0c34615 100644 --- a/src/reference/MultiDomainRMSD.cpp +++ b/src/reference/MultiDomainRMSD.cpp @@ -50,6 +50,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){ double lower=0.0, upper=std::numeric_limits<double>::max( ); parse("LOWER_CUTOFF",lower,true); parse("UPPER_CUTOFF",upper,true); + bool nopbc=false; parseFlag("NOPBC",nopbc); for(unsigned i=1;i<=nblocks;++i){ Tools::convert(i,num); @@ -57,6 +58,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){ parse("TYPE"+num, ftype ); parse("LOWER_CUTOFF"+num,lower,true); parse("UPPER_CUTOFF"+num,upper,true); + nopbc=false; parseFlag("NOPBC"+num,nopbc); } domains.push_back( metricRegister().create<SingleDomainRMSD>( ftype ) ); positions.resize( blocks[i] - blocks[i-1] ); @@ -69,7 +71,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){ displace[n]=pdb.getBeta()[j]; n++; } - domains[i-1]->setBoundsOnDistances( true, lower, upper ); // Currently no option for nopbc + domains[i-1]->setBoundsOnDistances( !nopbc, lower, upper ); domains[i-1]->setReferenceAtoms( positions, align, displace ); domains[i-1]->setupRMSDObject(); diff --git a/src/setup/MolInfo.cpp b/src/setup/MolInfo.cpp index 88715104f80e826f91d8a11b1aa56f83bde0f7a3..ded72a6158c34cdd41c3596bf66bec08920cd8ae 100644 --- a/src/setup/MolInfo.cpp +++ b/src/setup/MolInfo.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2012-2016 The plumed team + Copyright (c) 2012-2017 The plumed team (see the PEOPLE file at the root of the distribution for a list of names) See http://www.plumed.org for more information. @@ -91,7 +91,7 @@ should not be used on 5' end residue. If the chosen group name does not match any of the default ones, the parser looks for a single atom with the same name. This means that it is also possible to pick single atoms using the syntax -`@atom-residue~. +`@atom-residue`. \warning If a residue-chain is repeated twice in the reference pdb only the first entry will be selected. diff --git a/src/tools/ERMSD.cpp b/src/tools/ERMSD.cpp index 6e41d3a1af7c2d98469c7569b9b62e40a4fdfb53..398d6a5178f4994578771c0aef4cee563a21e29c 100644 --- a/src/tools/ERMSD.cpp +++ b/src/tools/ERMSD.cpp @@ -104,7 +104,6 @@ namespace PLMD{ std::vector<Vector> centers; centers.resize(nresidues); - unsigned at_idx = 0; unsigned idx_deri = 0; Tensor da_dxa = (2./3.)*Tensor::identity(); @@ -123,7 +122,7 @@ namespace PLMD{ for(unsigned res_idx=0;res_idx<natoms/3;res_idx++){ - at_idx = 3*res_idx; + const unsigned at_idx = 3*res_idx; //center for (unsigned j=0;j<3;j++){ centers[res_idx] += w*positions[at_idx+j]; diff --git a/src/tools/FileBase.cpp b/src/tools/FileBase.cpp index ff9263cd8f23fc3f015a50ddae4a21cf6b98bc13..4fc64aed69490208081be02d60bf2ff02cdf03dc 100644 --- a/src/tools/FileBase.cpp +++ b/src/tools/FileBase.cpp @@ -101,11 +101,10 @@ FileBase& FileBase::link(Action&action){ } bool FileBase::FileExist(const std::string& path){ - FILE *ff=NULL; bool do_exist=false; this->path=appendSuffix(path,getSuffix()); mode="r"; - ff=std::fopen(const_cast<char*>(this->path.c_str()),"r"); + FILE *ff=std::fopen(const_cast<char*>(this->path.c_str()),"r"); if(!ff){ this->path=path; ff=std::fopen(const_cast<char*>(this->path.c_str()),"r"); diff --git a/src/tools/Grid.h b/src/tools/Grid.h index e423e332ffe87147db93b3cc46f79ffd767ee221..165ee73671ea19842f7c42623e0758e71f1b6e34 100644 --- a/src/tools/Grid.h +++ b/src/tools/Grid.h @@ -209,7 +209,7 @@ public: Grid project( const std::vector<std::string> & proj , WeightBase *ptr2obj ); void projectOnLowDimension(double &val , std::vector<int> &varHigh, WeightBase* ptr2obj ); /// set output format - void setOutputFmt(std::string ss){fmt_=ss;} + void setOutputFmt(const std::string & ss){fmt_=ss;} /// Integrate the function calculated on the grid double integrate( std::vector<unsigned>& npoints ); /// diff --git a/src/tools/IFile.cpp b/src/tools/IFile.cpp index 6518eeb2463309c1a8b4bd380cafb49526a4fa12..c1334fb5cf2422242459a93dd41e6c7fbac727f4 100644 --- a/src/tools/IFile.cpp +++ b/src/tools/IFile.cpp @@ -28,6 +28,7 @@ #include "Tools.h" #include <cstdarg> #include <cstring> +#include <cmath> #include <iostream> #include <string> @@ -162,7 +163,8 @@ IFile& IFile::scanField(const std::string&name,int &x){ } IFile& IFile::scanField(Value* val){ - double ff; scanField( val->getName(), ff ); + double ff=NAN; // this is to be sure a NAN value is replaced upon failure + scanField( val->getName(), ff ); val->set( ff ); if( FieldExist("min_" + val->getName() ) ){ std::string min, max; diff --git a/src/tools/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp index 7a1caeabac609822533f92649f98d9be605651b1..fa685d1b0fd058b1366b2e6e832fb728bd337303 100644 --- a/src/tools/SwitchingFunction.cpp +++ b/src/tools/SwitchingFunction.cpp @@ -185,7 +185,7 @@ void SwitchingFunction::set(const std::string & definition,std::string& errormsg present=Tools::findKeyword(data,"D_MAX"); if(present && !Tools::parse(data,"D_MAX",dmax)) errormsg="could not parse D_MAX"; - dmax_2=dmax*dmax; + if(dmax<std::sqrt(std::numeric_limits<double>::max())) dmax_2=dmax*dmax; bool dostretch=false; Tools::parseFlag(data,"STRETCH",dostretch); // this is ignored now dostretch=true; @@ -467,6 +467,36 @@ SwitchingFunction::SwitchingFunction(const SwitchingFunction&sf): #endif } +SwitchingFunction & SwitchingFunction::operator=(const SwitchingFunction& sf){ + if(&sf==this) return *this; + init=sf.init; + type=sf.type; + invr0=sf.invr0; + d0=sf.d0; + dmax=sf.dmax; + nn=sf.nn; + mm=sf.mm; + a=sf.a; + b=sf.b; + c=sf.c; + d=sf.d; + lambda=sf.lambda; + beta=sf.beta; + ref=sf.ref; + invr0_2=sf.invr0_2; + dmax_2=sf.dmax_2; + stretch=sf.stretch; + shift=sf.shift; + evaluator=NULL; + evaluator_deriv=NULL; +#ifdef __PLUMED_HAS_MATHEVAL + if(sf.evaluator) evaluator=evaluator_create(evaluator_get_string(sf.evaluator)); + if(sf.evaluator_deriv) evaluator_deriv=evaluator_create(evaluator_get_string(sf.evaluator_deriv)); +#endif + return *this; +} + + void SwitchingFunction::set(int nn,int mm,double r0,double d0){ init=true; type=rational; diff --git a/src/tools/SwitchingFunction.h b/src/tools/SwitchingFunction.h index 938bcb39bb5680de50e96223c9b6ea8400f6c2a8..4bcf27926a3cfb0663608184e2c8e1691fbae621 100644 --- a/src/tools/SwitchingFunction.h +++ b/src/tools/SwitchingFunction.h @@ -77,6 +77,8 @@ public: ~SwitchingFunction(); /// Copy constructor SwitchingFunction(const SwitchingFunction&); +/// Assignment operator + SwitchingFunction & operator=(const SwitchingFunction&); /// Set a "rational" switching function. /// Notice that a d_max is set automatically to a value such that /// f(d_max)=0.00001. diff --git a/src/tools/Tools.cpp b/src/tools/Tools.cpp index 8a3d1cf4fdf0a1f95e1aa0e676a682debc84aa73..b29b5ab60f2640101881c599cb63d31f01c27cc0 100644 --- a/src/tools/Tools.cpp +++ b/src/tools/Tools.cpp @@ -197,6 +197,7 @@ bool Tools::getline(FILE* fp,string & line){ if(ss>0) if(buffer[ss-1]=='\n') break; }; if(line.length()>0) if(*(line.end()-1)=='\n') line.erase(line.end()-1); + if(line.length()>0) if(*(line.end()-1)=='\r') line.erase(line.end()-1); return ret; } diff --git a/src/tools/Torsion.cpp b/src/tools/Torsion.cpp index 05688f499bca161941e33cb24a60e3847642adf5..d124986007d0f091f38c01f60a57455fd093c7f9 100644 --- a/src/tools/Torsion.cpp +++ b/src/tools/Torsion.cpp @@ -48,7 +48,7 @@ double Torsion::compute(const Vector& v1,const Vector& v2,const Vector& v3,Vecto const Vector b(crossProduct(v3,v2)); const Tensor db_dv3(dcrossDv1(v3,v2)); const Tensor db_dv2(dcrossDv2(v3,v2)); - const double icosangle=1./dotProduct(a,b); + const double cosangle=dotProduct(a,b); const Vector dcosangle_dv1=matmul(b,da_dv1); const Vector dcosangle_dv2=matmul(b,da_dv2) + matmul(a,db_dv2); const Vector dcosangle_dv3=matmul(a,db_dv3); @@ -63,19 +63,14 @@ double Torsion::compute(const Vector& v1,const Vector& v2,const Vector& v3,Vecto const Vector dsinangle_dv2=matmul(nv2,dcab_dv2)+matmul(cab,dnv2_v2); const Vector dsinangle_dv3=matmul(nv2,dcab_dv3); - const double x=-sinangle*icosangle; - const double scc=sinangle*icosangle*icosangle; - const Vector dx_dv1=-dsinangle_dv1*icosangle + scc * dcosangle_dv1; - const Vector dx_dv2=-dsinangle_dv2*icosangle + scc * dcosangle_dv2; - const Vector dx_dv3=-dsinangle_dv3*icosangle + scc * dcosangle_dv3; + const double torsion=std::atan2(-sinangle,cosangle); +// this is required since v1 and v3 are not normalized: + const double invR2=1.0/(cosangle*cosangle+sinangle*sinangle); - const double torsion=std::atan2(-sinangle,1./icosangle); - const double dx=1.0/(1.0+x*x); + d1= ( -dsinangle_dv1*cosangle + sinangle * dcosangle_dv1 ) *invR2; + d2= ( -dsinangle_dv2*cosangle + sinangle * dcosangle_dv2 ) *invR2; + d3= ( -dsinangle_dv3*cosangle + sinangle * dcosangle_dv3 ) *invR2; - d1= dx * dx_dv1; - d2= dx * dx_dv2; - d3= dx * dx_dv3; - return torsion; } diff --git a/src/vesselbase/StoreDataVessel.cpp b/src/vesselbase/StoreDataVessel.cpp index fbbc67650bdfb588333e9d111f4cd97e97082193..fae6bcf27d2399778753c38e10a3aec592f19c23 100644 --- a/src/vesselbase/StoreDataVessel.cpp +++ b/src/vesselbase/StoreDataVessel.cpp @@ -52,6 +52,9 @@ void StoreDataVessel::resize(){ nspace = 1; active_der.resize( max_lowmem_stash * ( 1 + getAction()->getNumberOfDerivatives() ) ); } else { + if( getAction()->getNumberOfDerivatives()>getAction()->maxderivatives ){ + error("not enough memory to store derivatives for action " + getAction()->getLabel() + " use LOWMEM option"); + } nspace = 1 + getAction()->maxderivatives; active_der.resize( getNumberOfStoredValues() * ( 1 + getAction()->maxderivatives ) ); } diff --git a/src/wrapper/Plumed.c b/src/wrapper/Plumed.c index 7fac71e6703fb1dd29d1cd7dc340defdb6eec56c..7aa2b20eb1dc2396d7db323e6bfab66d8e85ad68 100644 --- a/src/wrapper/Plumed.c +++ b/src/wrapper/Plumed.c @@ -183,6 +183,7 @@ void plumed_finalize(plumed p){ assert(h); assert(h->finalize); (*(h->finalize))(p.p); + p.p=NULL; } int plumed_installed(void){ diff --git a/src/wrapper/Plumed.h b/src/wrapper/Plumed.h index 1e45258837b27aff04bf2bfb1f0e28db2b5e9eb8..aa3177744eeba57d3def0a883e6d92aa043a715a 100644 --- a/src/wrapper/Plumed.h +++ b/src/wrapper/Plumed.h @@ -233,7 +233,7 @@ void plumed_finalize(plumed p); /** \relates plumed \brief Check if plumed is installed (for runtime binding) - \return 1 if plumed is installed, to 0 otherwise + \return 1 if plumed is installed, 0 otherwise */ int plumed_installed(void); @@ -254,7 +254,7 @@ int plumed_ginitialized(void); /** \relates plumed \brief Constructor for the global interface. - \note Equivalent to plumed_create(), but initialize a static global plumed object + \note Equivalent to plumed_create(), but initialize the static global plumed object */ void plumed_gcreate(void); @@ -265,14 +265,16 @@ void plumed_gcreate(void); \param val The argument. It is declared as const to allow calls like plumed_gcmd("A","B"), but for some choice of key it can change the content - \note Equivalent to plumed_cmd(), but skipping the plumed argument + \note Equivalent to plumed_cmd(), but acting on the global plumed object. + It thus does not require the plumed object to be specified. */ void plumed_gcmd(const char* key,const void* val); /** \relates plumed \brief Destructor for the global interface. - \note Equivalent to plumed_finalize(), but skipping the plumed argument + \note Equivalent to plumed_finalize(), but acting on the global plumed object. + It thus does not require the plumed object to be specified. */ void plumed_gfinalize(void); @@ -283,6 +285,24 @@ void plumed_gfinalize(void); \param p The C handler \param c The FORTRAN handler (a char[32]) + + This function can be used to convert a plumed object created in C to + a plumed handler that can be used in FORTRAN. +\verbatim +#include <plumed/wrapper/Plumed.h> +int main(int argc,char*argv[]){ + plumed p; + p=plumed_create(); + char fortran_handler[32]; + plumed_c2f(p,fortran_handler); + printf("DEBUG: this is a string representation for the plumed handler: %s\n",fortran_handler); + fortran_routine(fortran_handler); + plumed_finalize(p); + return 0; +} +\endverbatim + Here `fortran_routine` is a routine implemented in FORTRAN that manipulates the + fortran_handler. */ void plumed_c2f(plumed p,char* c); @@ -290,6 +310,18 @@ void plumed_c2f(plumed p,char* c); \brief Converts a FORTRAN handler to a C handler \param c The FORTRAN handler (a char[32]) \return The C handler + + This function can be used to convert a plumed object created in FORTRAN + to a plumed handler that can be used in C. +\verbatim +void c_routine(char handler[32]){ + plumed p; + p=plumed_f2c(handler); + plumed_cmd(p,"init",NULL); +} +\endverbatim + Here `c_routine` is a C function that can be called from FORTRAN + and interact with the provided plumed handler. */ plumed plumed_f2c(const char* c); @@ -312,6 +344,9 @@ namespace PLMD { */ class Plumed{ +/** + C structure. +*/ plumed main; /** keeps track if the object was created from scratch using @@ -325,16 +360,19 @@ public: /** Check if plumed is installed (for runtime binding) \return true if plumed is installed, false otherwise + \note Equivalent to plumed_installed() but returns a bool */ static bool installed(); /** Check if global-plumed has been initialized \return true if global plumed object (see global()) is initialized (i.e. if gcreate() has been called), false otherwise. + \note Equivalent to plumed_ginitialized() but returns a bool */ static bool ginitialized(); /** - Initialize global-plumed + Initialize global-plumed. + \note Equivalent to plumed_gcreate() */ static void gcreate(); /** @@ -342,6 +380,7 @@ public: \param key The name of the command to be executed \param val The argument. It is declared as const to allow calls like gcmd("A","B"), but for some choice of key it can change the content + \note Equivalent to plumed_gcmd() */ static void gcmd(const char* key,const void* val); /** @@ -354,7 +393,8 @@ public: */ static Plumed global(); /** - Constructor + Constructor. + \note Performs the same task a plumed_create() */ Plumed(); /** @@ -407,6 +447,7 @@ public: \param key The name of the command to be executed \param val The argument. It is declared as const to allow calls like p.cmd("A","B"), but for some choice of key it can change the content + \note Equivalent to plumed_cmd() */ void cmd(const char*key,const void*val=NULL); /** diff --git a/user-doc/Bias.txt b/user-doc/Bias.txt index 0f1b8cb334fff3fc44d55e5bcc3a9142fb498f62..94eb105e34cff6289a146238f81d1219e8a60644 100644 --- a/user-doc/Bias.txt +++ b/user-doc/Bias.txt @@ -10,8 +10,5 @@ The list of enhanced sampling algorithms contained in PLUMED is as follows: Methods, such as \ref METAD or \ref PBMETAD, that work by introducing a history dependent bias can be restarted using the \subpage RESTART keyword -You can also use PLUMED in conjunction with VMD's interactive MD module by taking -advantage of the \subpage IMD action. - */ diff --git a/user-doc/Colvar.txt b/user-doc/Colvar.txt index 2174b1c8b7ccc19df9b09d1bfa6dfe1a31da26ff..7c6557796d1e5f042bd893987976443b627b175e 100644 --- a/user-doc/Colvar.txt +++ b/user-doc/Colvar.txt @@ -142,7 +142,7 @@ atomic positions. This weight varies between zero and one and it is this weight and volume methods described in the lists above. In addition to these volume and filtering methods it is also possible to calculate the local average of a quantities in the manner -described in \cite dellago-q6-average using the \ref LOCAL_AVERAGE method. Furthermore, in many cases \ref Q6, \ref MOLECULES and +described in \cite dellago-q6 using the \ref LOCAL_AVERAGE method. Furthermore, in many cases \ref Q6, \ref MOLECULES and \ref PLANES the symmetry function being evaluated is a vector. You can thus construct a variety of novel collective variables by taking dot products of vectors on adjacent atoms as described below: diff --git a/user-doc/Doxyfile b/user-doc/Doxyfile index 97750bf5f9b0c0a44989710b50a6533d6c1e1af1..fdcd5c47715b2c7abb02b77fc52a7797d9d77f5a 100644 --- a/user-doc/Doxyfile +++ b/user-doc/Doxyfile @@ -1446,7 +1446,7 @@ MATHJAX_FORMAT = HTML-CSS # The default value is: http://cdn.mathjax.org/mathjax/latest. # This tag requires that the tag USE_MATHJAX is set to YES. -MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest +MATHJAX_RELPATH = https://cdn.mathjax.org/mathjax/latest # The MATHJAX_EXTENSIONS tag can be used to specify one or more MathJax # extension names that should be enabled during MathJax rendering. For example diff --git a/user-doc/Installation.txt b/user-doc/Installation.txt index 28e676390553fa6b25b57cd5fc1c8e9560e8a1bf..6b2a7c5dce94abf7bed3d42239121f211d382d43 100644 --- a/user-doc/Installation.txt +++ b/user-doc/Installation.txt @@ -64,7 +64,7 @@ Useful command line options for ./configure can be found by typing > ./configure --help \endverbatim PLUMED is made up of modules. Some of them are on by default, some others aren't. -Since version 2.2, the activation of modules can be made during configuration using the `--enable-modules` +Since version 2.3, the activation of modules should be made during configuration using the `--enable-modules` option (see \ref mymodules). Notice that some functionalities of PLUMED depend on external @@ -152,6 +152,17 @@ In this example, the linker will directly try to link `/opt/local/lib/libmymathe This rule is true for all the libraries, so that you will always be able to link a specific version of a library by specifying it using the LIBS variable. +Since version 2.3.2, the search for the library functions passing to the linker a flag with the standard library name (in the matheval example, +it would be `-lmatheval`) can be skipped by using the option `--disable-libsearch`. +Notice that in this manner only libraries that are explicitly passed using the `LIBS` option will be linked. For instance +\verbatim +> ./configure --disable-libsearch LIBS=-lmatheval +\endverbatim +will make sure that only matheval is linked and, for instance, blas and lapack libraries are not. +This might be useful when installing PLUMED within package managers such as MacPorts to +make sure that only desired libraries are linked and thus to avoid to introduce spurious +dependencies. The only exception to this rule is `-ldl`, which is anyway a system library on Linux. + \warning On Linux you might have problems using the LDFLAGS option. In particular, if makefile complaints that it cannot link the file 'src/lib/plumed-shared', try to set correctly diff --git a/user-doc/Intro.txt b/user-doc/Intro.txt index 4c7f1b9f7977bcdcfe44daff0f6c7b0bff6fc295..8aeb1a54137af1d75d4a9e687300fa2c1d81621a 100644 --- a/user-doc/Intro.txt +++ b/user-doc/Intro.txt @@ -36,6 +36,7 @@ As far as we know, the following MD codes can be used with PLUMED out of the box - [IPHIGENIE](http://sourceforge.net/projects/iphigenie/). - [AceMD](http://www.multiscalelab.org/acemd/). - [OpenMM](http://openmm.org), using the [openmmp-plumed plugin](http://github.com/peastman/openmm-plumed). +- [DL_POLY4](http://www.scd.stfc.ac.uk//research/app/ccg/software/DL_POLY/44516.aspx). Please refer to the documentation of the MD code to know how to use it with the latest PLUMED release. If you maintain another MD code that is PLUMED-ready let us know and we will add it to this list. @@ -46,7 +47,10 @@ Additionally, we provide patching procedures for the following codes: Alternatively, one can use PLUMED as a \ref tools for postprocessing the results from molecular dynamics -or enhanced sampling calculations. +or enhanced sampling calculations. Notice that PLUMED can be used as an analysis tool +also from the following packages: +- [PLUMED-GUI](http://github.com/tonigi/vmd_plumed) is a [VMD](http://www.ks.uiuc.edu/Research/vmd/) plugin that computes PLUMED collective variables. +- [HTMD](http://www.htmd.org/) can use PLUMED collective variables for analysis. \page Changelog Change Log diff --git a/user-doc/Performances.txt b/user-doc/Performances.txt index 856bfac625d88c0c78691c401b667311e29ee190..57bc2c66a554883c04f067b5a2173e32045378a6 100644 --- a/user-doc/Performances.txt +++ b/user-doc/Performances.txt @@ -9,14 +9,12 @@ variables, bias, on-the-fly analysis, etc in a way that is compatible with a num different molecular dynamics codes. This means that there cannot be a single strategy to speed up all the possible calculations. -PLUMED makes use of MPI and OpenMP to parallelise some of its function, try to always -compile it with these features enabled. Furthemore, we noticed that newer compilers -with proper optimisation flags can provide a drammatic boost to performances. -Try to use newer compilers and read the documentation about the different optimisation -flags. - -PLUMED collects atoms from an external code and sends back forces, a key point to minimise -the effect of PLUMED on highly parallel calculations is to reduce the number of atoms +PLUMED makes use of MPI and OpenMP to parallelise some of its functions, try to always +compile it with these features enabled. Furthermore, newer compilers with proper optimisation +flags can provide a drammatic boost to performances. + +PLUMED collects atoms from an external code and sends back forces, so it is key to minimise +the effect of PLUMED on highly parallel calculations to keep to the minimum the number of atoms used by PLUMED at every calculation step. The less is the number of atoms you need to send to PLUMED the less will be the overhead in the comunication between PLUMED and the code. @@ -117,7 +115,7 @@ This performs a \ref METAD simulation biasing the distance between two centers of mass. Since computing these centers requires a lot of atoms to be imported from the MD engine, it could slow down significantly the simulation. Notice that whereas the bias is changed every PACE=500 steps, -it is applied every STEP step, where STEP=1 by default. +it is applied every STRIDE step, where STRIDE=1 by default. The following input could lead to a significantly faster simulation at the price of a negligible systematic error \verbatim diff --git a/user-doc/Syntax.txt b/user-doc/Syntax.txt index cfa5f902c1f160a8980fd8f66f6000c06a5c9223..47c73c1f2f6066f5bc66a2e5e6a282e57baee995 100644 --- a/user-doc/Syntax.txt +++ b/user-doc/Syntax.txt @@ -15,7 +15,10 @@ which provide PLUMED with more details as to how the action is to be performed. (in which they tell PLUMED to do the calculation in a particular way - for example NOPBC tells PLUMED to not use the periodic bounadry conditions when calculating a particular colvar) or they can be words followed by an equals sign and a comma separated list _with no spaces_ of numbers or characters (so for example ATOMS=1,2,3,4 tells PLUMED to use atom numbers 1,2,3 and 4 in -the calculation of a particular colvar). Space separated lists can be used instead of commma separated list if the entire list +the calculation of a particular colvar). +The reason why spaces are not admitted is that PLUMED should be able to understand when the list of atoms +ended and a new keyword should be expected. +Space separated lists can be used instead of commma separated list if the entire list is enclosed in curly braces (e.g. ATOMS={1 2 3 4}). Please note that you can split commands over multiple lines by using \ref ContinuationLines. diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib index 222f48f16d93208b9136133a3bcdf4c2b8b57c0f..5bed852dda988f84ad6a66c0d240d92dac3ae291 100644 --- a/user-doc/bibliography.bib +++ b/user-doc/bibliography.bib @@ -2377,6 +2377,88 @@ abstract = "Abstract Obtaining molecular-level information regarding nucleation url = {http://link.aps.org/doi/10.1103/PhysRevB.92.180102} } +@article{tribello-clustering, +author = {Tribello, Gareth A. and Giberti, Federico and Sosso, Gabriele C. and Salvalaglio, Matteo and Parrinello, Michele}, +title = {Analyzing and Driving Cluster Formation in Atomistic Simulations}, +journal = {Journal of Chemical Theory and Computation}, +volume = {13}, +number = {3}, +pages = {1317-1327}, +year = {2017}, +doi = {10.1021/acs.jctc.6b01073}, + note ={PMID: 28121147}, + +URL = { + http://dx.doi.org/10.1021/acs.jctc.6b01073 + +}, +eprint = { + http://dx.doi.org/10.1021/acs.jctc.6b01073 + +} + +@article{fede-grad, +author = {Giberti, Federico and Tribello, Gareth A. and Parrinello, Michele}, +title = {Transient Polymorphism in NaCl}, +journal = {Journal of Chemical Theory and Computation}, +volume = {9}, +number = {2526-2530}, +pages = {null}, +year = {2013}, +doi = {10.1021/ct4002027}, + +URL = {http://pubs.acs.org/doi/abs/10.1021/ct4002027}, +eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct4002027} +} + +@article{gab-ice-kaolinite, +author = {Gabriele C. Sosso and Gareth A. Tribello and Andrea Zen and Philipp Pedevilla and Angelos Michaelides}, +title = {Ice formation on kaolinite: Insights from molecular dynamics simulations}, +journal = {The Journal of Chemical Physics}, +volume = {145}, +number = {21}, +pages = {211927}, +year = {2016}, +doi = {10.1063/1.4968796}, + +URL = { + http://dx.doi.org/10.1063/1.4968796 + +}, +eprint = { + http://dx.doi.org/10.1063/1.4968796 + +} + +} + +@article{wcsurface, +author = {Willard, Adam P. and Chandler, David}, +title = {Instantaneous Liquid Interfaces}, +journal = {The Journal of Physical Chemistry B}, +volume = {114}, +number = {5}, +pages = {1954-1958}, +year = {2010}, +doi = {10.1021/jp909219k}, + note ={PMID: 20055377}, + +URL = { + http://dx.doi.org/10.1021/jp909219k + +}, +eprint = { + http://dx.doi.org/10.1021/jp909219k + +} + +} + + + + + + diff --git a/user-doc/tutorials/belfast-9a.txt b/user-doc/tutorials/belfast-9a.txt index 323dd4589db93355a7aa06c4d5faf273f1c46de4..7283914ddcbb68e05f0db57ed146824c90aecad6 100644 --- a/user-doc/tutorials/belfast-9a.txt +++ b/user-doc/tutorials/belfast-9a.txt @@ -15,7 +15,7 @@ Once this tutorial is completed students will: \section belfast-9-res Resources The <a href="tutorial-resources/belfast-9a.tar.gz" download="belfast-9a.tar.gz"> tarball </a> for this project contains the following: -- system: the files use to generate the topol?.tpr files of the first and second example +- system: the files use to generate the topol?.tpr files of the first and second example (the setup is for simulations in vacuum) - first: an example on the use of chemical shifts as a collective variable - second: an example on the use of chemical shifts as replica-averaged restraints - third: an example on the use of RDCs (calculated with the theta-method) as replica-averaged restraints @@ -30,7 +30,12 @@ that represent a state and measure the current deviation from the set. In plumed experimental observables: Chemical Shifts (only for proteins) \ref CS2BACKBONE, \ref NOE distances, \ref JCOUPLING, \ref PRE intensities, and Residual Dipolar couplings/pseudocontact shifts \ref RDC. -In the following we will write the \ref CS2BACKBONE collective variable that has been used in Granata et al. (2013). +In the following we will write the \ref CS2BACKBONE collective variable similar to the one used in Granata et al. (2013) (while the collective +variable is still proportional to the square sum of the deviation of the calculated and experimental chemical shifts divided by a typical +error, the exact definition is not the same. The sum is not done anymore with a flat bottom difference and the error used are not the one +published, so the exact result of the scoring function can be different). + +As a general rule, when using \ref CS2BACKBONE or other experimental restraints it is better to increase the accuracy of the constraint algorithm due to the increased strain on the bonded structure. In the case of GROMACS it is safer to use lincs-iter=2 and lincs-order=6. \verbatim prot: GROUP ATOMS=1-862 @@ -41,7 +46,7 @@ ENDPLUMED \endverbatim In this case the chemical shifts are those measured for the native state of the protein and can be used, together with other CVs and Bias-Exchange -Metadynanics, to guide the system back and forth from the native structure. The experimental chemical shifts are in six files inside the "data/" +Metadynamics, to guide the system back and forth from the native structure. The experimental chemical shifts are in six files inside the "data/" folder (see first example in the resources tarball), one file for each nucleus. A 0 chemical shift is used where a chemical shift doesn't exist (i.e. CB of GLY) or where it has not been assigned. Additionally the data folder contains: diff --git a/user-doc/tutorials/belfast-9a/first/topol.tpr b/user-doc/tutorials/belfast-9a/first/topol.tpr index cb18503c191b24a9ed533e152407f13bd1c505ae..70e14b9c48f0db1b01a98d5dbdb0b81149c45d96 100644 Binary files a/user-doc/tutorials/belfast-9a/first/topol.tpr and b/user-doc/tutorials/belfast-9a/first/topol.tpr differ diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.1# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.1# deleted file mode 100644 index 0bcacab74147bd0b40e6623f64525b426997a4bf..0000000000000000000000000000000000000000 --- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.1# +++ /dev/null @@ -1,343 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: carlo (501) -; On host: Carlos-MacBook-Pro.local -; At date: Thu May 29 00:44:02 2014 -; - -; VARIOUS PREPROCESSING OPTIONS -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = sd -; Start time and timestep in ps -tinit = 0 -dt = 0.002 -nsteps = 1000 -; For exact run continuation or redoing part of a run -init_step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation_part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 10 -; group(s) for center of mass motion removal -comm-grps = - -; LANGEVIN DYNAMICS OPTIONS -; Friction coefficient (amu/ps) and random seed -bd-fric = 0 -ld-seed = 1993 - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 0.01 -; Max number of iterations in relax-shells -niter = 20 -; Step size (ps^2) for minimization of flexible constraints -fcstep = 0 -; Frequency of steepest descents steps when doing CG -nstcgsteep = 1000 -nbfgscorr = 10 - -; TEST PARTICLE INSERTION OPTIONS -rtpi = 0.05 - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 10000 -nstvout = 10000 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 10000 -nstcalcenergy = -1 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 10 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = protein -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns_type = grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic_molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = 0.0001 -; nblist cut-off -rlist = 0.9 -; long-range cut-off for switched potentials -rlistlong = -1 -nstcalclr = -1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -coulomb-modifier = Potential-shift-Verlet -rcoulomb-switch = 0 -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon_r = 1 -epsilon_rf = 1 -; Method for doing Van der Waals -vdw-type = cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw-switch = 0 -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = No -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier_nx = 0 -fourier_ny = 0 -fourier_nz = 0 -; EWALD/PME/PPPM parameters -pme_order = 4 -ewald_rtol = 1e-05 -ewald_geometry = 3d -epsilon_surface = 0 -optimize_fft = yes - -; IMPLICIT SOLVENT ALGORITHM -implicit_solvent = No - -; GENERALIZED BORN ELECTROSTATICS -; Algorithm for calculating Born radii -gb_algorithm = Still -; Frequency of calculating the Born radii inside rlist -nstgbradii = 1 -; Cutoff for Born radii calculation; the contribution from atoms -; between rlist and rgbradii is updated every nstlist steps -rgbradii = 1 -; Dielectric coefficient of the implicit solvent -gb_epsilon_solvent = 80 -; Salt concentration in M for Generalized Born models -gb_saltconc = 0 -; Scaling factors used in the OBC GB model. Default values are OBC(II) -gb_obc_alpha = 1 -gb_obc_beta = 0.8 -gb_obc_gamma = 4.85 -gb_dielectric_offset = 0.009 -sa_algorithm = Ace-approximation -; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA -; The value -1 will set default value for Still/HCT/OBC GB-models. -sa_surface_tension = 2.092 - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = No -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau_t = 1 -ref_t = 278 -; pressure coupling -Pcoupl = No -Pcoupltype = isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau_p = 0.5 -compressibility = 4.5e-5 -ref_p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord_scaling = No - -; OPTIONS FOR QMMM calculations -QMMM = no -; Groups treated Quantum Mechanically -QMMM-grps = -; QM method -QMmethod = -; QMMM scheme -QMMMscheme = normal -; QM basisset -QMbasis = -; QM charge -QMcharge = -; QM multiplicity -QMmult = -; Surface Hopping -SH = -; CAS space options -CASorbitals = -CASelectrons = -SAon = -SAoff = -SAsteps = -; Scale factor for MM charges -MMChargeScaleFactor = 1 -; Optimization of QM subsystem -bOPT = -bTS = - -; SIMULATED ANNEALING -; Type of annealing for each temperature group (no/single/periodic) -annealing = -; Number of time points to use for specifying annealing in each group -annealing-npoints = -; List of times at the annealing points for each group -annealing-time = -; Temp. at each annealing point, for each group. -annealing-temp = - -; GENERATE VELOCITIES FOR STARTUP RUN -gen_vel = yes -gen_temp = 278.0 -gen_seed = -1 - -; OPTIONS FOR BONDS -constraints = all-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 2 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall_type = 9-3 -wall_r_linpot = -1 -wall-atomtype = -wall-density = -wall_ewald_zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; NMR refinement stuff -; Distance restraints type: No, Simple or Ensemble -disre = No -; Force weighting of pairs in one distance restraint: Conservative or Equal -disre-weighting = Conservative -; Use sqrt of the time averaged times the instantaneous violation -disre-mixed = no -disre-fc = 1000 -disre-tau = 0 -; Output frequency for pair distances to energy file -nstdisreout = 100 -; Orientation restraints: No or Yes -orire = no -; Orientation restraints force constant and tau for time averaging -orire-fc = 0 -orire-tau = 0 -orire-fitgrp = -; Output frequency for trace(SD) and S to energy file -nstorireout = 100 - -; Free energy variables -free-energy = no -couple-moltype = -couple-lambda0 = vdw-q -couple-lambda1 = vdw-q -couple-intramol = no -init-lambda = 0 -init-lambda-state = -1 -delta-lambda = 0 -nstdhdl = 10 -fep-lambdas = -mass-lambdas = -coul-lambdas = -vdw-lambdas = -bonded-lambdas = -restraint-lambdas = -temperature-lambdas = -calc-lambda-neighbors = 1 -init-lambda-weights = -dhdl-print-energy = no -sc-alpha = 0 -sc-power = 0 -sc-r-power = 6 -sc-sigma = 0.3 -sc-coul = no -separate-dhdl-file = yes -dhdl-derivatives = yes -dh_hist_size = 0 -dh_hist_spacing = 0.1 - -; Non-equilibrium MD stuff -acc-grps = -accelerate = -freezegrps = -freezedim = -cos-acceleration = 0 -deform = - -; simulated tempering variables -simulated-tempering = no -simulated-tempering-scaling = geometric -sim-temp-low = 300 -sim-temp-high = 300 - -; Electric fields -; Format is number of terms (int) and for all terms an amplitude (real) -; and a phase angle (real) -E-x = -E-xt = -E-y = -E-yt = -E-z = -E-zt = - -; AdResS parameters -adress = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 -userreal4 = 0 diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.2# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.2# deleted file mode 100644 index c09776c10a4d5232cb57217c318ec8fc507d03bf..0000000000000000000000000000000000000000 --- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.2# +++ /dev/null @@ -1,343 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: carlo (501) -; On host: Carlos-MacBook-Pro.local -; At date: Thu May 29 23:17:46 2014 -; - -; VARIOUS PREPROCESSING OPTIONS -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = sd -; Start time and timestep in ps -tinit = 0 -dt = 0.002 -nsteps = 1000 -; For exact run continuation or redoing part of a run -init_step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation_part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 10 -; group(s) for center of mass motion removal -comm-grps = - -; LANGEVIN DYNAMICS OPTIONS -; Friction coefficient (amu/ps) and random seed -bd-fric = 0 -ld-seed = 1993 - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 0.01 -; Max number of iterations in relax-shells -niter = 20 -; Step size (ps^2) for minimization of flexible constraints -fcstep = 0 -; Frequency of steepest descents steps when doing CG -nstcgsteep = 1000 -nbfgscorr = 10 - -; TEST PARTICLE INSERTION OPTIONS -rtpi = 0.05 - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 10000 -nstvout = 10000 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 10000 -nstcalcenergy = -1 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 10 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = protein -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns_type = grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic_molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = 0.0001 -; nblist cut-off -rlist = 0.9 -; long-range cut-off for switched potentials -rlistlong = -1 -nstcalclr = -1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -coulomb-modifier = Potential-shift-Verlet -rcoulomb-switch = 0 -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon_r = 1 -epsilon_rf = 1 -; Method for doing Van der Waals -vdw-type = cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw-switch = 0 -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = No -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier_nx = 0 -fourier_ny = 0 -fourier_nz = 0 -; EWALD/PME/PPPM parameters -pme_order = 4 -ewald_rtol = 1e-05 -ewald_geometry = 3d -epsilon_surface = 0 -optimize_fft = yes - -; IMPLICIT SOLVENT ALGORITHM -implicit_solvent = No - -; GENERALIZED BORN ELECTROSTATICS -; Algorithm for calculating Born radii -gb_algorithm = Still -; Frequency of calculating the Born radii inside rlist -nstgbradii = 1 -; Cutoff for Born radii calculation; the contribution from atoms -; between rlist and rgbradii is updated every nstlist steps -rgbradii = 1 -; Dielectric coefficient of the implicit solvent -gb_epsilon_solvent = 80 -; Salt concentration in M for Generalized Born models -gb_saltconc = 0 -; Scaling factors used in the OBC GB model. Default values are OBC(II) -gb_obc_alpha = 1 -gb_obc_beta = 0.8 -gb_obc_gamma = 4.85 -gb_dielectric_offset = 0.009 -sa_algorithm = Ace-approximation -; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA -; The value -1 will set default value for Still/HCT/OBC GB-models. -sa_surface_tension = 2.092 - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = No -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau_t = 1 -ref_t = 278 -; pressure coupling -Pcoupl = No -Pcoupltype = isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau_p = 0.5 -compressibility = 4.5e-5 -ref_p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord_scaling = No - -; OPTIONS FOR QMMM calculations -QMMM = no -; Groups treated Quantum Mechanically -QMMM-grps = -; QM method -QMmethod = -; QMMM scheme -QMMMscheme = normal -; QM basisset -QMbasis = -; QM charge -QMcharge = -; QM multiplicity -QMmult = -; Surface Hopping -SH = -; CAS space options -CASorbitals = -CASelectrons = -SAon = -SAoff = -SAsteps = -; Scale factor for MM charges -MMChargeScaleFactor = 1 -; Optimization of QM subsystem -bOPT = -bTS = - -; SIMULATED ANNEALING -; Type of annealing for each temperature group (no/single/periodic) -annealing = -; Number of time points to use for specifying annealing in each group -annealing-npoints = -; List of times at the annealing points for each group -annealing-time = -; Temp. at each annealing point, for each group. -annealing-temp = - -; GENERATE VELOCITIES FOR STARTUP RUN -gen_vel = yes -gen_temp = 278.0 -gen_seed = -1 - -; OPTIONS FOR BONDS -constraints = all-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 2 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall_type = 9-3 -wall_r_linpot = -1 -wall-atomtype = -wall-density = -wall_ewald_zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; NMR refinement stuff -; Distance restraints type: No, Simple or Ensemble -disre = No -; Force weighting of pairs in one distance restraint: Conservative or Equal -disre-weighting = Conservative -; Use sqrt of the time averaged times the instantaneous violation -disre-mixed = no -disre-fc = 1000 -disre-tau = 0 -; Output frequency for pair distances to energy file -nstdisreout = 100 -; Orientation restraints: No or Yes -orire = no -; Orientation restraints force constant and tau for time averaging -orire-fc = 0 -orire-tau = 0 -orire-fitgrp = -; Output frequency for trace(SD) and S to energy file -nstorireout = 100 - -; Free energy variables -free-energy = no -couple-moltype = -couple-lambda0 = vdw-q -couple-lambda1 = vdw-q -couple-intramol = no -init-lambda = 0 -init-lambda-state = -1 -delta-lambda = 0 -nstdhdl = 10 -fep-lambdas = -mass-lambdas = -coul-lambdas = -vdw-lambdas = -bonded-lambdas = -restraint-lambdas = -temperature-lambdas = -calc-lambda-neighbors = 1 -init-lambda-weights = -dhdl-print-energy = no -sc-alpha = 0 -sc-power = 0 -sc-r-power = 6 -sc-sigma = 0.3 -sc-coul = no -separate-dhdl-file = yes -dhdl-derivatives = yes -dh_hist_size = 0 -dh_hist_spacing = 0.1 - -; Non-equilibrium MD stuff -acc-grps = -accelerate = -freezegrps = -freezedim = -cos-acceleration = 0 -deform = - -; simulated tempering variables -simulated-tempering = no -simulated-tempering-scaling = geometric -sim-temp-low = 300 -sim-temp-high = 300 - -; Electric fields -; Format is number of terms (int) and for all terms an amplitude (real) -; and a phase angle (real) -E-x = -E-xt = -E-y = -E-yt = -E-z = -E-zt = - -; AdResS parameters -adress = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 -userreal4 = 0 diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.3# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.3# deleted file mode 100644 index 36bc5460591fc48e2038618c6036a90837fcf02b..0000000000000000000000000000000000000000 --- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.3# +++ /dev/null @@ -1,343 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: carlo (501) -; On host: Carlos-MacBook-Pro.local -; At date: Thu May 29 23:17:47 2014 -; - -; VARIOUS PREPROCESSING OPTIONS -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = sd -; Start time and timestep in ps -tinit = 0 -dt = 0.002 -nsteps = 1000 -; For exact run continuation or redoing part of a run -init_step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation_part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 10 -; group(s) for center of mass motion removal -comm-grps = - -; LANGEVIN DYNAMICS OPTIONS -; Friction coefficient (amu/ps) and random seed -bd-fric = 0 -ld-seed = 1993 - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 0.01 -; Max number of iterations in relax-shells -niter = 20 -; Step size (ps^2) for minimization of flexible constraints -fcstep = 0 -; Frequency of steepest descents steps when doing CG -nstcgsteep = 1000 -nbfgscorr = 10 - -; TEST PARTICLE INSERTION OPTIONS -rtpi = 0.05 - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 10000 -nstvout = 10000 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 10000 -nstcalcenergy = -1 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 10 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = protein -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns_type = grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic_molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = 0.0001 -; nblist cut-off -rlist = 0.9 -; long-range cut-off for switched potentials -rlistlong = -1 -nstcalclr = -1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -coulomb-modifier = Potential-shift-Verlet -rcoulomb-switch = 0 -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon_r = 1 -epsilon_rf = 1 -; Method for doing Van der Waals -vdw-type = cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw-switch = 0 -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = No -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier_nx = 0 -fourier_ny = 0 -fourier_nz = 0 -; EWALD/PME/PPPM parameters -pme_order = 4 -ewald_rtol = 1e-05 -ewald_geometry = 3d -epsilon_surface = 0 -optimize_fft = yes - -; IMPLICIT SOLVENT ALGORITHM -implicit_solvent = No - -; GENERALIZED BORN ELECTROSTATICS -; Algorithm for calculating Born radii -gb_algorithm = Still -; Frequency of calculating the Born radii inside rlist -nstgbradii = 1 -; Cutoff for Born radii calculation; the contribution from atoms -; between rlist and rgbradii is updated every nstlist steps -rgbradii = 1 -; Dielectric coefficient of the implicit solvent -gb_epsilon_solvent = 80 -; Salt concentration in M for Generalized Born models -gb_saltconc = 0 -; Scaling factors used in the OBC GB model. Default values are OBC(II) -gb_obc_alpha = 1 -gb_obc_beta = 0.8 -gb_obc_gamma = 4.85 -gb_dielectric_offset = 0.009 -sa_algorithm = Ace-approximation -; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA -; The value -1 will set default value for Still/HCT/OBC GB-models. -sa_surface_tension = 2.092 - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = No -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau_t = 1 -ref_t = 278 -; pressure coupling -Pcoupl = No -Pcoupltype = isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau_p = 0.5 -compressibility = 4.5e-5 -ref_p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord_scaling = No - -; OPTIONS FOR QMMM calculations -QMMM = no -; Groups treated Quantum Mechanically -QMMM-grps = -; QM method -QMmethod = -; QMMM scheme -QMMMscheme = normal -; QM basisset -QMbasis = -; QM charge -QMcharge = -; QM multiplicity -QMmult = -; Surface Hopping -SH = -; CAS space options -CASorbitals = -CASelectrons = -SAon = -SAoff = -SAsteps = -; Scale factor for MM charges -MMChargeScaleFactor = 1 -; Optimization of QM subsystem -bOPT = -bTS = - -; SIMULATED ANNEALING -; Type of annealing for each temperature group (no/single/periodic) -annealing = -; Number of time points to use for specifying annealing in each group -annealing-npoints = -; List of times at the annealing points for each group -annealing-time = -; Temp. at each annealing point, for each group. -annealing-temp = - -; GENERATE VELOCITIES FOR STARTUP RUN -gen_vel = yes -gen_temp = 278.0 -gen_seed = -1 - -; OPTIONS FOR BONDS -constraints = all-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 2 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall_type = 9-3 -wall_r_linpot = -1 -wall-atomtype = -wall-density = -wall_ewald_zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; NMR refinement stuff -; Distance restraints type: No, Simple or Ensemble -disre = No -; Force weighting of pairs in one distance restraint: Conservative or Equal -disre-weighting = Conservative -; Use sqrt of the time averaged times the instantaneous violation -disre-mixed = no -disre-fc = 1000 -disre-tau = 0 -; Output frequency for pair distances to energy file -nstdisreout = 100 -; Orientation restraints: No or Yes -orire = no -; Orientation restraints force constant and tau for time averaging -orire-fc = 0 -orire-tau = 0 -orire-fitgrp = -; Output frequency for trace(SD) and S to energy file -nstorireout = 100 - -; Free energy variables -free-energy = no -couple-moltype = -couple-lambda0 = vdw-q -couple-lambda1 = vdw-q -couple-intramol = no -init-lambda = 0 -init-lambda-state = -1 -delta-lambda = 0 -nstdhdl = 10 -fep-lambdas = -mass-lambdas = -coul-lambdas = -vdw-lambdas = -bonded-lambdas = -restraint-lambdas = -temperature-lambdas = -calc-lambda-neighbors = 1 -init-lambda-weights = -dhdl-print-energy = no -sc-alpha = 0 -sc-power = 0 -sc-r-power = 6 -sc-sigma = 0.3 -sc-coul = no -separate-dhdl-file = yes -dhdl-derivatives = yes -dh_hist_size = 0 -dh_hist_spacing = 0.1 - -; Non-equilibrium MD stuff -acc-grps = -accelerate = -freezegrps = -freezedim = -cos-acceleration = 0 -deform = - -; simulated tempering variables -simulated-tempering = no -simulated-tempering-scaling = geometric -sim-temp-low = 300 -sim-temp-high = 300 - -; Electric fields -; Format is number of terms (int) and for all terms an amplitude (real) -; and a phase angle (real) -E-x = -E-xt = -E-y = -E-yt = -E-z = -E-zt = - -; AdResS parameters -adress = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 -userreal4 = 0 diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.4# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.4# deleted file mode 100644 index a26a8485d54798114c30ac0dfbe3e3ff573a6f92..0000000000000000000000000000000000000000 --- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.4# +++ /dev/null @@ -1,343 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: carlo (501) -; On host: Carlos-MacBook-Pro.local -; At date: Thu May 29 23:17:48 2014 -; - -; VARIOUS PREPROCESSING OPTIONS -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = sd -; Start time and timestep in ps -tinit = 0 -dt = 0.002 -nsteps = 1000 -; For exact run continuation or redoing part of a run -init_step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation_part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 10 -; group(s) for center of mass motion removal -comm-grps = - -; LANGEVIN DYNAMICS OPTIONS -; Friction coefficient (amu/ps) and random seed -bd-fric = 0 -ld-seed = 1993 - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 0.01 -; Max number of iterations in relax-shells -niter = 20 -; Step size (ps^2) for minimization of flexible constraints -fcstep = 0 -; Frequency of steepest descents steps when doing CG -nstcgsteep = 1000 -nbfgscorr = 10 - -; TEST PARTICLE INSERTION OPTIONS -rtpi = 0.05 - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 10000 -nstvout = 10000 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 10000 -nstcalcenergy = -1 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 10 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = protein -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns_type = grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic_molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = 0.0001 -; nblist cut-off -rlist = 0.9 -; long-range cut-off for switched potentials -rlistlong = -1 -nstcalclr = -1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -coulomb-modifier = Potential-shift-Verlet -rcoulomb-switch = 0 -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon_r = 1 -epsilon_rf = 1 -; Method for doing Van der Waals -vdw-type = cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw-switch = 0 -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = No -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier_nx = 0 -fourier_ny = 0 -fourier_nz = 0 -; EWALD/PME/PPPM parameters -pme_order = 4 -ewald_rtol = 1e-05 -ewald_geometry = 3d -epsilon_surface = 0 -optimize_fft = yes - -; IMPLICIT SOLVENT ALGORITHM -implicit_solvent = No - -; GENERALIZED BORN ELECTROSTATICS -; Algorithm for calculating Born radii -gb_algorithm = Still -; Frequency of calculating the Born radii inside rlist -nstgbradii = 1 -; Cutoff for Born radii calculation; the contribution from atoms -; between rlist and rgbradii is updated every nstlist steps -rgbradii = 1 -; Dielectric coefficient of the implicit solvent -gb_epsilon_solvent = 80 -; Salt concentration in M for Generalized Born models -gb_saltconc = 0 -; Scaling factors used in the OBC GB model. Default values are OBC(II) -gb_obc_alpha = 1 -gb_obc_beta = 0.8 -gb_obc_gamma = 4.85 -gb_dielectric_offset = 0.009 -sa_algorithm = Ace-approximation -; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA -; The value -1 will set default value for Still/HCT/OBC GB-models. -sa_surface_tension = 2.092 - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = No -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau_t = 1 -ref_t = 278 -; pressure coupling -Pcoupl = No -Pcoupltype = isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau_p = 0.5 -compressibility = 4.5e-5 -ref_p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord_scaling = No - -; OPTIONS FOR QMMM calculations -QMMM = no -; Groups treated Quantum Mechanically -QMMM-grps = -; QM method -QMmethod = -; QMMM scheme -QMMMscheme = normal -; QM basisset -QMbasis = -; QM charge -QMcharge = -; QM multiplicity -QMmult = -; Surface Hopping -SH = -; CAS space options -CASorbitals = -CASelectrons = -SAon = -SAoff = -SAsteps = -; Scale factor for MM charges -MMChargeScaleFactor = 1 -; Optimization of QM subsystem -bOPT = -bTS = - -; SIMULATED ANNEALING -; Type of annealing for each temperature group (no/single/periodic) -annealing = -; Number of time points to use for specifying annealing in each group -annealing-npoints = -; List of times at the annealing points for each group -annealing-time = -; Temp. at each annealing point, for each group. -annealing-temp = - -; GENERATE VELOCITIES FOR STARTUP RUN -gen_vel = yes -gen_temp = 278.0 -gen_seed = -1 - -; OPTIONS FOR BONDS -constraints = all-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 2 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall_type = 9-3 -wall_r_linpot = -1 -wall-atomtype = -wall-density = -wall_ewald_zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; NMR refinement stuff -; Distance restraints type: No, Simple or Ensemble -disre = No -; Force weighting of pairs in one distance restraint: Conservative or Equal -disre-weighting = Conservative -; Use sqrt of the time averaged times the instantaneous violation -disre-mixed = no -disre-fc = 1000 -disre-tau = 0 -; Output frequency for pair distances to energy file -nstdisreout = 100 -; Orientation restraints: No or Yes -orire = no -; Orientation restraints force constant and tau for time averaging -orire-fc = 0 -orire-tau = 0 -orire-fitgrp = -; Output frequency for trace(SD) and S to energy file -nstorireout = 100 - -; Free energy variables -free-energy = no -couple-moltype = -couple-lambda0 = vdw-q -couple-lambda1 = vdw-q -couple-intramol = no -init-lambda = 0 -init-lambda-state = -1 -delta-lambda = 0 -nstdhdl = 10 -fep-lambdas = -mass-lambdas = -coul-lambdas = -vdw-lambdas = -bonded-lambdas = -restraint-lambdas = -temperature-lambdas = -calc-lambda-neighbors = 1 -init-lambda-weights = -dhdl-print-energy = no -sc-alpha = 0 -sc-power = 0 -sc-r-power = 6 -sc-sigma = 0.3 -sc-coul = no -separate-dhdl-file = yes -dhdl-derivatives = yes -dh_hist_size = 0 -dh_hist_spacing = 0.1 - -; Non-equilibrium MD stuff -acc-grps = -accelerate = -freezegrps = -freezedim = -cos-acceleration = 0 -deform = - -; simulated tempering variables -simulated-tempering = no -simulated-tempering-scaling = geometric -sim-temp-low = 300 -sim-temp-high = 300 - -; Electric fields -; Format is number of terms (int) and for all terms an amplitude (real) -; and a phase angle (real) -E-x = -E-xt = -E-y = -E-yt = -E-z = -E-zt = - -; AdResS parameters -adress = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 -userreal4 = 0 diff --git a/user-doc/tutorials/belfast-9a/system/#topol.tpr.1# b/user-doc/tutorials/belfast-9a/system/#topol.tpr.1# deleted file mode 100644 index 041a882226a41d78d2fdf81cf9a7e5b66e4cd112..0000000000000000000000000000000000000000 Binary files a/user-doc/tutorials/belfast-9a/system/#topol.tpr.1# and /dev/null differ diff --git a/user-doc/tutorials/belfast-9a/system/mdout.mdp b/user-doc/tutorials/belfast-9a/system/mdout.mdp index f7a0b3a2db962a087ff5d36b53bd2def047d85f8..764812dfae2a0942e8ff11b573fe687eb227f713 100644 --- a/user-doc/tutorials/belfast-9a/system/mdout.mdp +++ b/user-doc/tutorials/belfast-9a/system/mdout.mdp @@ -1,8 +1,8 @@ ; ; File 'mdout.mdp' was generated ; By user: carlo (501) -; On host: Carlos-MacBook-Pro.local -; At date: Thu May 29 23:17:49 2014 +; On host: Carlos-MBP.fritz.box +; At date: Sun Oct 16 17:33:14 2016 ; ; VARIOUS PREPROCESSING OPTIONS @@ -59,16 +59,17 @@ nstlog = 10000 nstcalcenergy = -1 nstenergy = 1000 ; Output frequency and precision for .xtc file -nstxtcout = 10 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = protein +nstxout-compressed = 10 +compressed-x-precision = 1000 +; This selects the subset of atoms for the compressed +; trajectory file. You can select multiple groups. By +; default, all atoms will be written. +compressed-x-grps = protein ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) +; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = Verlet ; nblist update frequency nstlist = 10 @@ -77,9 +78,9 @@ ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic_molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, +; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist -verlet-buffer-drift = 0.0001 +verlet-buffer-tolerance = 0.0001 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials @@ -116,9 +117,10 @@ fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 +ewald-rtol-lj = 0.001 +lj-pme-comb-rule = Geometric ewald_geometry = 3d epsilon_surface = 0 -optimize_fft = yes ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No @@ -221,7 +223,7 @@ Shake-SOR = no ; Relative tolerance of shake shake-tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 +lincs-order = 6 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. @@ -253,6 +255,9 @@ pull = no ; Enforced rotation: No or Yes rotation = no +; Group to display and/or manipulate in interactive MD session +IMD-group = + ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No @@ -321,12 +326,19 @@ sim-temp-high = 300 ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = +; Time dependent (pulsed) electric field. Format is omega, time for pulse +; peak, and sigma (width) for pulse. Sigma = 0 removes pulse, leaving +; the field to be a cosine function. E-xt = E-y = E-yt = E-z = E-zt = +; Ion/water position swapping for computational electrophysiology setups +; Swap positions along direction: no, X, Y, Z +swapcoords = no + ; AdResS parameters adress = no diff --git a/user-doc/tutorials/belfast-9a/system/nvt.mdp b/user-doc/tutorials/belfast-9a/system/nvt.mdp index 8a27d287dea34e1e1c712afb8bb4fe76fd331a04..af7fdfb90f58cc7a44dd64ff09b1c7945a1a92e5 100644 --- a/user-doc/tutorials/belfast-9a/system/nvt.mdp +++ b/user-doc/tutorials/belfast-9a/system/nvt.mdp @@ -221,7 +221,7 @@ Shake-SOR = no ; Relative tolerance of shake shake-tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 +lincs-order = 6 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. diff --git a/user-doc/tutorials/belfast-9a/system/topol.tpr b/user-doc/tutorials/belfast-9a/system/topol.tpr index cb18503c191b24a9ed533e152407f13bd1c505ae..70e14b9c48f0db1b01a98d5dbdb0b81149c45d96 100644 Binary files a/user-doc/tutorials/belfast-9a/system/topol.tpr and b/user-doc/tutorials/belfast-9a/system/topol.tpr differ diff --git a/user-doc/tutorials/hrex.txt b/user-doc/tutorials/hrex.txt index f62b22bc1c1c240570704cfa07880a5228054a7b..71f28719d2666b70ab97771d3812752e991351b9 100644 --- a/user-doc/tutorials/hrex.txt +++ b/user-doc/tutorials/hrex.txt @@ -13,12 +13,16 @@ This implementation is very close to the one used to produce the data in this pa robust enough. However, be sure that you understand its limitations and to perform all the tests discussed in this page before using it in production. -\section multipletopologies Generate multiple topologies +In this short tutorial you will learn how to do two things: +- Generate scaled topologies with `plumed partial_tempering`. This is actually not directly related to + the `-hrex` flag. +- Run GROMACS with replica exchange and multiple topologies. -Plumed comes with a `partial_tempering` command line tool that can be used to generate -multiple topologies. Notice that you might want to generate these topologies -by userself. This step is totally independent from the use of the `-hrex` flag. +\section multipletopologies Generate scaled topologies +Plumed comes with a `partial_tempering` command line tool that can be used to generate +scaled topologies. Notice that you might want to generate these topologies +by yourself. This step is totally independent from the use of the `-hrex` flag. The `partial_tempering` tool can be invoked as follows: \verbatim @@ -85,7 +89,7 @@ all other terms (bonds/bends) are identical. If GROMACS has been patched with PLUMED it should accept the -hrex option in mdrun. Please double check this (mdrun -h should list this possibility). Notice that not all the versions of GROMACS allow this feature. -First of all prepare separate topologies for each replicas using plumed partial_tempering +First of all prepare separate topologies for each replicas using `plumed partial_tempering` tool as shown above (or using some other tool). Then run a normal replica exchange with gromacs adding the flag "-hrex" on the command line. A complete run script could be adapted from the following @@ -147,7 +151,9 @@ expected to be very small. Warnings: -- Topologies should have the same number of atoms, same masses and same constraint topology +- Topologies should have the same number of atoms, same masses and same constraint topology. + Some of these differences (e.g. masses) are not explicitly checked and might lead to + unnoticed errors in the final results. - Choose neighbor list update (nstlist) that divides replex. Notice that running with GPUs GROMACS is going to change nstlist automatically, be sure that it still divides replex. - Option -hrex requires also option -plumed. If you do not care about plumed, just provide an empty diff --git a/vim/vimsyntax.sh b/vim/vimsyntax.sh index 559c46e3b11ab706929cece665fbdee8c8b6627e..c5c4dbbab6dc4887cd753ca83a4dcb6b86312c0e 100755 --- a/vim/vimsyntax.sh +++ b/vim/vimsyntax.sh @@ -114,7 +114,15 @@ actions="$( for a in $actions do -../src/lib/plumed --no-mpi manual --action $a --vim 2>/dev/null | head -n 1 +../src/lib/plumed --no-mpi manual --action $a --vim 2>/dev/null | awk -v a=$a 'BEGIN{ + help="help/" a ".txt" + print "****************************************" > help + print "Short helpfile for action " a > help + print "****************************************" > help +}{ + if(NR==1){ print} + else print > help +}' done )" @@ -155,15 +163,6 @@ for a in $actions ; do action_name="${a%%,*}" action_name_=$(echo $action_name | sed s/-/_/g) - - -{ -echo "****************************************" -echo "Short helpfile for action $action_name" -echo "****************************************" -../src/lib/plumed --no-mpi manual --action $action_name --vim 2>/dev/null | awk '{if(NR>1) print}' -} > help/$action_name.txt - dictionary='{"word":"LABEL=","menu":"(label)"}' for l in $(echo "$a" | sed 's/,/ /g')